8816 lines
385 KiB
Plaintext
8816 lines
385 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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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)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:14:26 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
|
||
cc-pVDZ
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||
CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 1.600
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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|
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
17 : 0.00000000 0.00000000 0.04482126 Isotope 1
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||
1 : 0.00000000 0.00000000 -1.55517874 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5551787411
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0448212589
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.702243 0.000000 1.000000 0.000000
|
||
IC 0.702243 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 719663.56 MHz ( 24.005392 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 10.625000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -0.79321734 -2.01615724 -6.72517667
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884812 -10.706323 -8.075391 -2.609830 -0.666014
|
||
-0.253254 -0.222224 -0.044792 -0.013508
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:27 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 -459.570308993 1.84D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000760
|
||
@ MULPOP H 0.16; Cl -0.16;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.782269692 3.44D-01 -2.12D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.995965
|
||
@ MULPOP H -0.25; Cl 0.25;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.793211127 9.24D-02 -1.09D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.996763
|
||
@ MULPOP H -0.24; Cl 0.24;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.794152618 1.66D-02 -9.41D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.996612
|
||
@ MULPOP H -0.23; Cl 0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.794191650 1.64D-03 -3.90D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.996600
|
||
@ MULPOP H -0.23; Cl 0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.794191951 2.18D-04 -3.01D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.996605
|
||
@ MULPOP H -0.23; Cl 0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.794191955 2.59D-05 -3.73D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.996605
|
||
@ MULPOP H -0.23; Cl 0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.794191955 2.66D-06 -4.94D-11 5 2 2 0
|
||
Virial theorem: -V/T = 1.996605
|
||
@ MULPOP H -0.23; Cl 0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.794191955 5.22D-07 -8.53D-13 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -459.794191955124 5.22D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.82029197 -10.57060741 -8.04566472 -1.24483116 -0.69319634
|
||
0.21222929 0.48782825 0.75967123 0.97077075 1.09489482
|
||
1.72139322 3.32447353 4.15812113
|
||
|
||
2 B1 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
|
||
|
||
|
||
3 B2 -8.02997081 -0.48551003 0.73010967 0.88157687 2.00894764
|
||
|
||
|
||
4 A2 0.97077075
|
||
|
||
E(LUMO) : 0.21222929 au (symmetry 1)
|
||
- E(HOMO) : -0.48551003 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.69773932 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.794191955124
|
||
@ Nuclear repulsion: 10.625000000000
|
||
@ Electronic energy: -470.419191955124
|
||
|
||
@ Final gradient norm: 0.000000521668
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:27 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0001 0.0035 0.0102 -0.7368 -0.7123 -0.0745 -1.2318
|
||
2 H :s 0.0000 0.0008 -0.0059 0.3449 0.3173 2.5216 0.1236
|
||
3 H :pz 0.0001 0.0014 0.0027 -0.0902 -0.0501 0.0035 0.1531
|
||
4 Cl :s -1.0000 -0.0001 -0.0003 0.0095 0.0034 0.0320 -0.0328
|
||
5 Cl :s -0.0002 1.0016 -0.0124 0.0720 0.0288 0.1866 -0.2115
|
||
6 Cl :s -0.0008 0.0117 0.0022 -0.7544 0.4617 -0.0033 -0.2535
|
||
7 Cl :s -0.0003 -0.0028 -0.0004 0.1189 0.2106 -1.9921 1.1726
|
||
8 Cl :pz 0.0001 -0.0109 -0.9990 -0.0541 -0.0397 -0.0064 0.0768
|
||
9 Cl :pz 0.0000 -0.0011 0.0013 0.1400 0.7308 0.1683 0.4071
|
||
10 Cl :pz 0.0000 0.0023 0.0013 -0.0904 -0.1361 0.7754 -1.5052
|
||
11 Cl :dxx 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
|
||
12 Cl :dyy 0.0003 -0.0031 -0.0010 0.0065 0.0169 0.0436 0.1038
|
||
13 Cl :dzz 0.0002 -0.0028 -0.0005 -0.0052 -0.0296 0.0297 -0.2308
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.0579 -0.0000 -0.1460 1.5617 -0.2748 8.2055
|
||
2 H :s -0.2202 0.0000 -2.3081 -0.5912 -1.0471 -4.1711
|
||
3 H :pz 0.1260 -0.0000 -0.2805 -0.9268 -0.2721 2.5767
|
||
4 Cl :s -0.1228 0.0000 -0.1988 0.1164 -0.0212 -0.3337
|
||
5 Cl :s -0.7889 0.0000 -1.3059 0.7704 0.5119 -2.1710
|
||
6 Cl :s -1.7783 0.0000 -3.0276 1.4081 3.5102 -4.0579
|
||
7 Cl :s 2.7677 -0.0000 6.0585 -2.0960 1.7653 2.1897
|
||
8 Cl :pz -0.0992 -0.0000 0.0513 -0.1376 -0.0449 1.1254
|
||
9 Cl :pz -1.2159 -0.0000 0.7617 -0.1569 -0.0805 5.1122
|
||
10 Cl :pz 1.1876 0.0000 -1.8930 0.8235 -0.5437 -2.2303
|
||
11 Cl :dxx -0.0412 -0.5000 -0.3039 0.2888 -1.1551 0.1305
|
||
12 Cl :dyy -0.0412 0.5000 -0.3039 0.2888 -1.1551 0.1305
|
||
13 Cl :dzz -0.3767 0.0000 0.0198 -0.4630 -1.0492 -1.3184
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0003 -0.0360 0.1518 -0.2414 1.4420
|
||
2 Cl :px 1.0000 0.0030 0.1713 0.0678 -0.1481
|
||
3 Cl :px -0.0014 -0.9711 1.6628 0.5852 -0.8611
|
||
4 Cl :px -0.0002 -0.0136 -1.9950 -0.4974 0.2413
|
||
5 Cl :dxz -0.0005 0.0217 -0.1290 0.8180 1.0187
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0003 -0.0360 0.1518 -0.2414 1.4420
|
||
2 Cl :py 1.0000 0.0030 0.1713 0.0678 -0.1481
|
||
3 Cl :py -0.0014 -0.9711 1.6628 0.5852 -0.8611
|
||
4 Cl :py -0.0002 -0.0136 -1.9950 -0.4974 0.2413
|
||
5 Cl :dyz -0.0005 0.0217 -0.1290 0.8180 1.0187
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:14:27 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -459.9474097912566890
|
||
Iter. 1: Coupled cluster CC2 energy : -459.9474093773686150
|
||
Iter. 2: Coupled cluster CC2 energy : -459.9477626310523988
|
||
Iter. 3: Coupled cluster CC2 energy : -459.9477681551357477
|
||
Iter. 4: Coupled cluster CC2 energy : -459.9477643758468730
|
||
Iter. 5: Coupled cluster CC2 energy : -459.9477644746964415
|
||
Iter. 6: Coupled cluster CC2 energy : -459.9477645185461938
|
||
Iter. 7: Coupled cluster CC2 energy : -459.9477645154378820
|
||
|
||
CC2 energy converged to within 0.10D-07 is -459.947764515438
|
||
Final 2-norm of the CC vector function: 3.64680513D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
|
||
Total MP2 energy: -459.9474097913
|
||
|
||
Total CC2 energy: -459.9477645154
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6051950492 16.4681950068
|
||
2 0.8179151836 22.2566043129
|
||
3 0.8507227239 23.1493428970
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.342569466199279
|
||
@@ 1 2 -459.129849331806952
|
||
@@ 1 3 -459.097041791508275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1542 %
|
||
|
||
Double Excitation Contribution : 2.8458 %
|
||
|
||
||T1||/||T2|| : 5.8429
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.981362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | 0.036362 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.067288 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037019 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046102 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.046558 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037019 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046102 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.046558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
Printed all double excitations greater than 0.033739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8886 %
|
||
|
||
Double Excitation Contribution : 2.1114 %
|
||
|
||
||T1||/||T2|| : 6.8090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.904314 |
|
||
| 2 2 | 2 2 | 45 | | -0.199771 |
|
||
| 3 3 | 2 2 | 51 | | -0.199772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | 0.029583 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.047632 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.036556 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.036556 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.029392 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.029392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
Printed all single excitations greater than 0.197877
|
||
|
||
Printed all double excitations greater than 0.029061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7441 %
|
||
|
||
Double Excitation Contribution : 1.2559 %
|
||
|
||
||T1||/||T2|| : 8.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.700070 |
|
||
| 3 3 | 1 2 | 50 | | 0.700072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | 0.025784 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | -0.025783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.198740
|
||
|
||
Printed all double excitations greater than 0.022413
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 50
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5835276900 15.8785961704
|
||
2 0.7204681540 19.6049357509
|
||
3 0.7679530305 20.8970649689
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.364236825413514
|
||
@@ 1 2 -459.227296361388142
|
||
@@ 1 3 -459.179811484910999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1887 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 0.6019 %
|
||
|
||
||T1||/||T2|| : 11.0570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.973511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.026503 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019633 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022113 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.021824 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019633 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022113 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.021824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199187
|
||
|
||
|
||
Printed all double excitations greater than 0.018015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0936 % / 0.3362 %
|
||
|
||
||T1||/||T2|| : 15.2212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.910602 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.014553 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013710 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.016690 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.016690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9111
|
||
|
||
|
||
Printed all single excitations greater than 0.199570
|
||
|
||
|
||
Printed all double excitations greater than 0.013111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0848 % / 0.1822 %
|
||
|
||
||T1||/||T2|| : 19.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.266966 |
|
||
| 1 1 | 3 5 | 35 | | 0.210923 |
|
||
| 2 2 | 1 2 | 44 | | 0.655579 |
|
||
| 3 3 | 1 2 | 50 | | 0.655581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010375 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010375 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010375 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.199733
|
||
|
||
|
||
Printed all double excitations greater than 0.010333
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169474070 11.3457160869
|
||
2 0.6228965343 16.9498769171
|
||
3 0.8597239915 23.3942798483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.530817108450890
|
||
@@ 2 2 -459.324867981165198
|
||
@@ 2 3 -459.088040523900133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9537 %
|
||
|
||
Double Excitation Contribution : 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.986201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.039300 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.054977 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032274 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.045348 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.033813 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.029494 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.029494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
Printed all double excitations greater than 0.028610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5164 %
|
||
|
||
Double Excitation Contribution : 1.4836 %
|
||
|
||
||T1||/||T2|| : 8.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.977429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028835 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.042852 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028895 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
Printed all double excitations greater than 0.024360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9766 %
|
||
|
||
Double Excitation Contribution : 2.0234 %
|
||
|
||
||T1||/||T2|| : 6.9586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.978955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.041725 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.037073 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029795 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.197966
|
||
|
||
Printed all double excitations greater than 0.028449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4018065243 10.9337117116
|
||
2 0.5706852110 15.5291345391
|
||
3 0.8304451686 22.5975625470
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.545957991108537
|
||
@@ 2 2 -459.377079304451684
|
||
@@ 2 3 -459.117319346879242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1795 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 12.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.986778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019162 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025720 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019573 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022221 |
|
||
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0755 % / 0.2727 %
|
||
|
||
||T1||/||T2|| : 16.9169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013190 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013911 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199651
|
||
|
||
|
||
Printed all double excitations greater than 0.011802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.3951 %
|
||
|
||
||T1||/||T2|| : 13.8161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.972139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.021147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4169474070 11.3457160869
|
||
2 0.6228965343 16.9498769171
|
||
3 0.8597239915 23.3942798483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.530817108450890
|
||
@@ 3 2 -459.324867981165198
|
||
@@ 3 3 -459.088040523900133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9537 %
|
||
|
||
Double Excitation Contribution : 2.0463 %
|
||
|
||
||T1||/||T2|| : 6.9187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.986201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.029494 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.033813 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.039300 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.045348 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.054977 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032274 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.029494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9915
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
Printed all double excitations greater than 0.028610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5164 %
|
||
|
||
Double Excitation Contribution : 1.4836 %
|
||
|
||
||T1||/||T2|| : 8.1489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.977429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.025622 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028895 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028835 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.042852 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.198511
|
||
|
||
Printed all double excitations greater than 0.024360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9766 %
|
||
|
||
Double Excitation Contribution : 2.0234 %
|
||
|
||
||T1||/||T2|| : 6.9586
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.978955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.037073 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029795 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.041725 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
Printed all single excitations greater than 0.197966
|
||
|
||
Printed all double excitations greater than 0.028449
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4018065243 10.9337117116
|
||
2 0.5706852110 15.5291345391
|
||
3 0.8304451686 22.5975625470
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.545957991108537
|
||
@@ 3 2 -459.377079304451684
|
||
@@ 3 3 -459.117319346879242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1795 % / 0.4588 %
|
||
|
||
||T1||/||T2|| : 12.4766
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.986778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019162 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022221 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025720 |
|
||
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017525 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019573 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.199361
|
||
|
||
|
||
Printed all double excitations greater than 0.015979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0755 % / 0.2727 %
|
||
|
||
||T1||/||T2|| : 16.9169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.012199 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013911 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013190 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199651
|
||
|
||
|
||
Printed all double excitations greater than 0.011802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5976 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1261 % / 0.3951 %
|
||
|
||
||T1||/||T2|| : 13.8161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.972139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.021147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014438
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8500904626 23.1321381917
|
||
2 0.8507226527 23.1493409596
|
||
3 0.9317850474 25.3551609256
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.097674052812238
|
||
@@ 4 2 -459.097041862706021
|
||
@@ 4 3 -459.015979468047476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6034 %
|
||
|
||
Double Excitation Contribution : 1.3966 %
|
||
|
||
||T1||/||T2|| : 8.4025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.697599 |
|
||
| 3 2 | 1 2 | 9 | | 0.697599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025716 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025716 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025716 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
Printed all single excitations greater than 0.198598
|
||
|
||
Printed all double excitations greater than 0.023636
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5918 %
|
||
|
||
Double Excitation Contribution : 1.4082 %
|
||
|
||
||T1||/||T2|| : 8.3674
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699574 |
|
||
| 3 2 | 1 2 | 9 | | 0.699487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025762 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
Printed all single excitations greater than 0.198587
|
||
|
||
Printed all double excitations greater than 0.023733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6662 %
|
||
|
||
Double Excitation Contribution : 1.3338 %
|
||
|
||
||T1||/||T2|| : 8.6007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | -0.698066 |
|
||
| 3 2 | 2 2 | 10 | | 0.698059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.026945 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.026945 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.026945 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.026945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.198662
|
||
|
||
Printed all double excitations greater than 0.023098
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8129708452 22.1220620207
|
||
2 0.8525912419 23.2001878577
|
||
3 0.8906689440 24.2363348388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.134793670219040
|
||
@@ 4 2 -459.095173273526711
|
||
@@ 4 3 -459.057095571446382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0895 % / 0.2766 %
|
||
|
||
||T1||/||T2|| : 16.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700633 |
|
||
| 3 2 | 1 2 | 9 | | 0.700636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012200 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199634
|
||
|
||
|
||
Printed all double excitations greater than 0.012101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0879 % / 0.3291 %
|
||
|
||
||T1||/||T2|| : 15.4542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.701438 |
|
||
| 3 2 | 1 2 | 9 | | 0.701438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010181 |
|
||
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003664 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008864 |
|
||
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | -0.003664 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.003753 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | 0.003128 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.005432 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003753 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.006939 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.005432 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.008864 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.006939 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004054 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007931 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003068 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007386 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004934 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005511 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.007386 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004281 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006281 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002857 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.006281 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.006012 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004175 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003275 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004877 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | 0.003275 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.005511 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.007386 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | -0.006281 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | 0.003275 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.004054 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.006012 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007931 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004281 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.003068 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.004175 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | 0.007386 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | -0.006281 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.003275 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.004934 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | 0.004877 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002857 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005514 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005135 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004777 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.009334 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.002595 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.008483 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.005427 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005514 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | -0.005514 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010831 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.008482 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.007089 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.002884 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.004777 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.005427 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | 0.004587 |
|
||
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | -0.005067 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.004102 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.004057 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.004102 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.005514 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004101 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009334 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.004777 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.005135 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | 0.007202 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | -0.007089 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.003047 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.004057 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.004777 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.002626 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.004777 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.002884 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.007427 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.005271 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003706 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005511 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007427 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.003087 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010555 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.002938 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002865 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003641 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005144 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005319 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005271 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.003723 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003712 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005207 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005472 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.003195 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006676 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003698 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.007427 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.005271 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003028 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004180 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005377 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | -0.003028 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004180 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | -0.003706 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005511 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | -0.007427 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.003087 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | -0.003723 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | -0.003712 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.005144 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005319 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | 0.005271 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010555 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | -0.002937 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | 0.005377 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | 0.002865 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.006676 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | -0.003698 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.005207 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | -0.005472 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | 0.003196 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | 0.003641 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199583
|
||
|
||
|
||
Printed all double excitations greater than 0.002583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7194 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0596 % / 0.2209 %
|
||
|
||
||T1||/||T2|| : 18.8530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.697314 |
|
||
| 3 2 | 2 2 | 10 | | 0.697317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012694 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199719
|
||
|
||
|
||
Printed all double excitations greater than 0.010593
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.9477645154378820
|
||
Iter. 1: Coupled cluster CCSD energy : -459.9592891493390994
|
||
Iter. 2: Coupled cluster CCSD energy : -459.9615962206202653
|
||
Iter. 3: Coupled cluster CCSD energy : -459.9616705134401400
|
||
Iter. 4: Coupled cluster CCSD energy : -459.9616676029418727
|
||
Iter. 5: Coupled cluster CCSD energy : -459.9616655385694344
|
||
Iter. 6: Coupled cluster CCSD energy : -459.9616663144414019
|
||
Iter. 7: Coupled cluster CCSD energy : -459.9616662801169582
|
||
Iter. 8: Coupled cluster CCSD energy : -459.9616662754905860
|
||
|
||
CCSD energy converged to within 0.10D-07 is -459.961666275491
|
||
Final 2-norm of the CC vector function: 5.62752875D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
|
||
Total RSTAR energy: -459.9477645154
|
||
|
||
Total CCSD energy: -459.9616662755
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.5967591495 16.2386424967
|
||
2 0.8079967410 21.9867097586
|
||
3 0.8455903495 23.0096838854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.364907126031767
|
||
@@ 1 2 -459.153669534534515
|
||
@@ 1 3 -459.116075925957318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4563 %
|
||
|
||
Double Excitation Contribution : 4.5437 %
|
||
|
||
||T1||/||T2|| : 4.5835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.973077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.083278 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.049038 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.060475 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.049038 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.060475 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195404
|
||
|
||
Printed all double excitations greater than 0.042632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8966 %
|
||
|
||
Double Excitation Contribution : 4.1034 %
|
||
|
||
||T1||/||T2|| : 4.8343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.895489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.069075 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.042670 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.042670 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.044579 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.043485 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.043485 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.044579 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.043485 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.043485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9066
|
||
|
||
Printed all single excitations greater than 0.195854
|
||
|
||
Printed all double excitations greater than 0.040514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5250 %
|
||
|
||
Double Excitation Contribution : 2.4750 %
|
||
|
||
||T1||/||T2|| : 6.2773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.696406 |
|
||
| 3 3 | 1 2 | 50 | | 0.696406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.034787 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.034787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.197510
|
||
|
||
Printed all double excitations greater than 0.031464
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.5763851209 15.6842369770
|
||
2 0.7149788053 19.4555629728
|
||
3 0.7658928200 20.8410037879
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.385281154617644
|
||
@@ 1 2 -459.246687470198538
|
||
@@ 1 3 -459.195773455517269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2148 % / 0.9875 %
|
||
|
||
||T1||/||T2|| : 9.0647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.973556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.033134 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.024634 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.028993 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.024634 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.028993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2534 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.6419 %
|
||
|
||
||T1||/||T2|| : 11.5296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.919530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.019445 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019421 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021293 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017871 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021293 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9208
|
||
|
||
|
||
Printed all single excitations greater than 0.199252
|
||
|
||
|
||
Printed all double excitations greater than 0.017282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1094 % / 0.3092 %
|
||
|
||
||T1||/||T2|| : 15.4235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.239294 |
|
||
| 2 2 | 1 2 | 44 | | 0.662207 |
|
||
| 3 3 | 1 2 | 50 | | 0.662207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012957 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012957 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012957 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012957 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199581
|
||
|
||
|
||
Printed all double excitations greater than 0.012940
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4140104166 11.2657965130
|
||
2 0.6192472712 16.8505754171
|
||
3 0.8503195999 23.1383733348
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.547655858893165
|
||
@@ 2 2 -459.342419004307317
|
||
@@ 2 3 -459.111346675567233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1197 %
|
||
|
||
Double Excitation Contribution : 2.8803 %
|
||
|
||
||T1||/||T2|| : 5.8068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.981937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.040289 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.066883 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037100 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.049357 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044502 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035090 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4976 %
|
||
|
||
Double Excitation Contribution : 2.5024 %
|
||
|
||
||T1||/||T2|| : 6.2420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040781 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.059148 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034231 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.197482
|
||
|
||
Printed all double excitations greater than 0.031638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1048 %
|
||
|
||
Double Excitation Contribution : 3.8952 %
|
||
|
||
||T1||/||T2|| : 4.9672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.970006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.058925 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.053153 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.196066
|
||
|
||
Printed all double excitations greater than 0.039473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3993983712 10.8681825311
|
||
2 0.5684201657 15.4674995213
|
||
3 0.8228912849 22.3920109153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.562267904306566
|
||
@@ 2 2 -459.393246109798895
|
||
@@ 2 3 -459.138774990633806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.6449 %
|
||
|
||
||T1||/||T2|| : 10.9821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020184 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030819 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019280 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.024956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0765 % / 0.4554 %
|
||
|
||
||T1||/||T2|| : 13.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.017615 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017804 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.7968 %
|
||
|
||
||T1||/||T2|| : 10.2760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.032416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.4140104166 11.2657965130
|
||
2 0.6192472712 16.8505754171
|
||
3 0.8503195999 23.1383733348
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.547655858893165
|
||
@@ 3 2 -459.342419004307317
|
||
@@ 3 3 -459.111346675567177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1197 %
|
||
|
||
Double Excitation Contribution : 2.8803 %
|
||
|
||
||T1||/||T2|| : 5.8068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.981937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035090 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044502 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.040289 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.049357 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.066883 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037100 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
Printed all double excitations greater than 0.033943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4976 %
|
||
|
||
Double Excitation Contribution : 2.5024 %
|
||
|
||
||T1||/||T2|| : 6.2420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034231 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040781 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.059148 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.197482
|
||
|
||
Printed all double excitations greater than 0.031638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1048 %
|
||
|
||
Double Excitation Contribution : 3.8952 %
|
||
|
||
||T1||/||T2|| : 4.9672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.970006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.053153 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043632 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.058925 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
Printed all single excitations greater than 0.196066
|
||
|
||
Printed all double excitations greater than 0.039473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3993983712 10.8681825311
|
||
2 0.5684201657 15.4674995213
|
||
3 0.8228912849 22.3920109153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.562267904306566
|
||
@@ 3 2 -459.393246109798895
|
||
@@ 3 3 -459.138774990633806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1774 % / 0.6449 %
|
||
|
||
||T1||/||T2|| : 10.9821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020184 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.024956 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030819 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018136
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0765 % / 0.4554 %
|
||
|
||
||T1||/||T2|| : 13.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015337 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017804 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.017615 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3920 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1414 % / 0.7968 %
|
||
|
||
||T1||/||T2|| : 10.2760
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.032416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.199060
|
||
|
||
|
||
Printed all double excitations greater than 0.019371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.8438280409 22.9617290275
|
||
2 0.8455902352 23.0096807755
|
||
3 0.9262232219 25.2038159551
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.117838234610247
|
||
@@ 4 2 -459.116076040243229
|
||
@@ 4 3 -459.035443053596680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2239 %
|
||
|
||
Double Excitation Contribution : 2.7761 %
|
||
|
||
||T1||/||T2|| : 5.9179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.693652 |
|
||
| 3 2 | 1 2 | 9 | | 0.693652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021718 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011534 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011534 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.020664 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008216 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021718 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.020664 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008216 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015916 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031625 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031625 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010085 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020292 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020292 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015475 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010317 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011361 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031625 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020292 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015475 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015916 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010085 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010317 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031625 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020292 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011361 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031345 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017105 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009612 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026130 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014442 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031345 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031345 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014442 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017105 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007850 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017105 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009612 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009612 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031345 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017105 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009612 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026130 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007850 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026130 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026130 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022744 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.017937 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022744 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021710 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011520 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007319 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014451 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006886 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008407 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012908 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017937 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021710 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.006982 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006944 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006828 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007240 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014451 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022744 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.017937 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022744 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021710 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.006982 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008407 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012908 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.017937 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021710 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011520 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007319 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007240 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014451 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006944 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006828 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014451 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.197204
|
||
|
||
Printed all double excitations greater than 0.006665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2190 %
|
||
|
||
Double Excitation Contribution : 2.7810 %
|
||
|
||
||T1||/||T2|| : 5.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695313 |
|
||
| 3 2 | 1 2 | 9 | | 0.695312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.034732 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.034732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.197199
|
||
|
||
Printed all double excitations greater than 0.033353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4832 %
|
||
|
||
Double Excitation Contribution : 2.5168 %
|
||
|
||
||T1||/||T2|| : 6.2236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | -0.695011 |
|
||
| 3 2 | 2 2 | 10 | | 0.695011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.033745 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.033745 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.033745 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.033745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197467
|
||
|
||
Printed all double excitations greater than 0.031729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.8091851704 22.0190485681
|
||
2 0.8450664408 22.9954276042
|
||
3 0.8871848975 24.1415291101
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.152481105116408
|
||
@@ 4 2 -459.116599834665124
|
||
@@ 4 3 -459.074481378028281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3806 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0954 % / 0.5240 %
|
||
|
||
||T1||/||T2|| : 12.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.700219 |
|
||
| 3 2 | 1 2 | 9 | | 0.700219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010204 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005636 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004710 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005636 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.009576 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003968 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004710 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010204 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.009576 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003968 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.005217 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010203 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005009 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007818 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006544 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005428 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015407 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003587 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003252 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.005997 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003193 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007158 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004672 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004302 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010103 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007540 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004967 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003980 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005471 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005428 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015407 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003252 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004302 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010103 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.005217 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003587 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007540 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010203 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.005997 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005009 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003193 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004967 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007818 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007158 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003980 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006544 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005471 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004672 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006600 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004320 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004802 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005251 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007440 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015603 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006600 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007440 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.008795 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004145 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.004327 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004320 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011115 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015603 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.008795 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.009178 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.004327 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012918 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004802 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004145 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009804 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012918 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005251 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003860 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004379 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011576 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011556 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003749 |
|
||
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003379 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004273 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003936 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.003902 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005695 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007179 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009026 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005577 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004271 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.005058 |
|
||
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005937 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003583 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007115 |
|
||
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003499 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003349 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004746 |
|
||
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005538 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003349 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004746 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003860 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004379 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011576 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005577 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004271 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.003902 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005695 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007179 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009026 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011556 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003749 |
|
||
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003379 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005538 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004273 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007115 |
|
||
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003499 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.005058 |
|
||
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005937 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003583 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199380
|
||
|
||
|
||
Printed all double excitations greater than 0.003148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1281 % / 0.7306 %
|
||
|
||
||T1||/||T2|| : 10.7449
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.701120 |
|
||
| 3 2 | 1 2 | 9 | | 0.701120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.019776 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.019776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0669 % / 0.4438 %
|
||
|
||
||T1||/||T2|| : 13.9572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.697567 |
|
||
| 3 2 | 2 2 | 10 | | 0.697567 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017451 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199489
|
||
|
||
|
||
Printed all double excitations greater than 0.014293
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.9616662754905860
|
||
Iter. 1: Coupled cluster CC3 energy : -459.9637571601087984
|
||
Iter. 2: Coupled cluster CC3 energy : -459.9638865191453192
|
||
Iter. 3: Coupled cluster CC3 energy : -459.9639071364890128
|
||
Iter. 4: Coupled cluster CC3 energy : -459.9639069886789002
|
||
Iter. 5: Coupled cluster CC3 energy : -459.9639070477528549
|
||
Iter. 6: Coupled cluster CC3 energy : -459.9639070302874302
|
||
Iter. 7: Coupled cluster CC3 energy : -459.9639070166743409
|
||
Iter. 8: Coupled cluster CC3 energy : -459.9639070159905145
|
||
|
||
CC3 energy converged to within 0.10D-07 is -459.963907015991
|
||
Final 2-norm of the CC vector function: 5.15335275D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
|
||
Total RSTAR energy: -459.9616662755
|
||
|
||
Total CC3 energy: -459.9639070160
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.845590
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5956537423 16.2085628373
|
||
2 0.8066725061 21.9506754953
|
||
3 0.8433606250 22.9490099940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.368253273709684
|
||
@@ 1 2 -459.157234509884290
|
||
@@ 1 3 -459.120546391004439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8467 %
|
||
|
||
Double Excitation Contribution : 5.1533 %
|
||
|
||
||T1||/||T2|| : 4.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194779
|
||
|
||
Printed all double excitations greater than 0.045402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5510 %
|
||
|
||
Double Excitation Contribution : 4.4490 %
|
||
|
||
||T1||/||T2|| : 4.6343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.892764 |
|
||
| 2 2 | 1 2 | 44 | | 0.196904 |
|
||
| 3 3 | 1 2 | 50 | | 0.196904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1636 %
|
||
|
||
Double Excitation Contribution : 2.8364 %
|
||
|
||
||T1||/||T2|| : 5.8528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.695017 |
|
||
| 3 3 | 1 2 | 50 | | 0.695017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197143
|
||
|
||
Printed all double excitations greater than 0.033684
|
||
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= 0.843361
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.595654 16.208571
|
||
2 0.806674 21.950707
|
||
3 0.843363 22.949061
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.120544510164336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2086 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8467 %
|
||
|
||
Double Excitation Contribution : 5.1533 %
|
||
|
||
||T1||/||T2|| : 4.2901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088565 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053601 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064675 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053601 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194779
|
||
|
||
Printed all double excitations greater than 0.045402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5510 %
|
||
|
||
Double Excitation Contribution : 4.4490 %
|
||
|
||
||T1||/||T2|| : 4.6343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.892764 |
|
||
| 2 2 | 1 2 | 44 | | 0.196904 |
|
||
| 3 3 | 1 2 | 50 | | 0.196904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072303 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044133 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044133 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046312 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045218 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045218 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046312 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045218 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1636 %
|
||
|
||
Double Excitation Contribution : 2.8364 %
|
||
|
||
||T1||/||T2|| : 5.8528
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.695017 |
|
||
| 3 3 | 1 2 | 50 | | 0.695017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.046416 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.046416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.197143
|
||
|
||
Printed all double excitations greater than 0.033684
|
||
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= 0.806674
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.595677 16.209182
|
||
2 0.806698 21.951372
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.157208916992317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8543 %
|
||
|
||
Double Excitation Contribution : 5.1457 %
|
||
|
||
||T1||/||T2|| : 4.2935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.969961 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088495 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053539 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064626 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053539 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194786
|
||
|
||
Printed all double excitations greater than 0.045368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5546 %
|
||
|
||
Double Excitation Contribution : 4.4454 %
|
||
|
||
||T1||/||T2|| : 4.6363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.892784 |
|
||
| 2 2 | 1 2 | 44 | | 0.196897 |
|
||
| 3 3 | 1 2 | 50 | | 0.196897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.072275 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.044117 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.044117 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.046291 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.045200 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.045200 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.046291 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.045200 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.045200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
Printed all single excitations greater than 0.195504
|
||
|
||
Printed all double excitations greater than 0.042168
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.595677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.595784 16.212114
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.595784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.595784 16.212114
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.368122772441552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8984 %
|
||
|
||
Double Excitation Contribution : 5.1016 %
|
||
|
||
||T1||/||T2|| : 4.3130
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.970187 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.088173 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.053204 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064346 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.053204 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045173
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.765893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5755861901 15.6624969646
|
||
2 0.7140670768 19.4307535776
|
||
3 0.7644611621 20.8020463952
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.388320825896130
|
||
@@ 1 2 -459.249839939222113
|
||
@@ 1 3 -459.199445853901523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1104 % / 0.6886 %
|
||
|
||
||T1||/||T2|| : 11.1420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.917675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.3288 %
|
||
|
||
||T1||/||T2|| : 14.9888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.242261 |
|
||
| 2 2 | 1 2 | 44 | | 0.661865 |
|
||
| 3 3 | 1 2 | 50 | | 0.661865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 |
|
||
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 |
|
||
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 |
|
||
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 |
|
||
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 |
|
||
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 |
|
||
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 |
|
||
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 |
|
||
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 |
|
||
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 |
|
||
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 |
|
||
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 |
|
||
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 |
|
||
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 |
|
||
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 |
|
||
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006570 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 |
|
||
| 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 |
|
||
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 |
|
||
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 |
|
||
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 |
|
||
| 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 |
|
||
| 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 |
|
||
| 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199556
|
||
|
||
|
||
Printed all double excitations greater than 0.002663
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.764461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575585 15.662476
|
||
2 0.714067 19.430761
|
||
3 0.764462 20.802064
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.199445219267375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2402 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.5472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035284 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026707 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030945 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026707 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023241
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1104 % / 0.6886 %
|
||
|
||
||T1||/||T2|| : 11.1420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.917677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020104 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020160 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021887 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018585 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021887 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
|
||
Printed all single excitations greater than 0.199199
|
||
|
||
|
||
Printed all double excitations greater than 0.017878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1144 % / 0.3288 %
|
||
|
||
||T1||/||T2|| : 14.9889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.242259 |
|
||
| 2 2 | 1 2 | 44 | | 0.661866 |
|
||
| 3 3 | 1 2 | 50 | | 0.661866 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005149 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.007226 |
|
||
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003614 |
|
||
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002687 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.005176 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.002995 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.006253 |
|
||
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003249 |
|
||
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002690 |
|
||
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.006082 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003387 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004095 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.003752 |
|
||
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.003213 |
|
||
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003843 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004061 |
|
||
| 2 1 2 1 | 1 4 2 4 | 44 28 | (-) 974 | -0.002768 |
|
||
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003181 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.006171 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006594 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005900 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006178 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.008587 |
|
||
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002663 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005653 |
|
||
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005391 |
|
||
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.004878 |
|
||
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003414 |
|
||
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003822 |
|
||
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006327 |
|
||
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004752 |
|
||
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.006082 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003387 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004095 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.003752 |
|
||
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.003213 |
|
||
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003843 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004061 |
|
||
| 3 1 3 1 | 1 4 2 4 | 50 28 | (-) 1253 | 0.002768 |
|
||
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003181 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.006171 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006594 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005900 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006178 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.008587 |
|
||
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002663 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005653 |
|
||
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005391 |
|
||
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.004878 |
|
||
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003414 |
|
||
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003822 |
|
||
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006327 |
|
||
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004752 |
|
||
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003826 |
|
||
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012646 |
|
||
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.003907 |
|
||
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.003907 |
|
||
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.007233 |
|
||
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003826 |
|
||
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003168 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.002772 |
|
||
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008773 |
|
||
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005560 |
|
||
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008221 |
|
||
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003393 |
|
||
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.003322 |
|
||
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.009214 |
|
||
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004367 |
|
||
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.013173 |
|
||
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005613 |
|
||
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.004738 |
|
||
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006569 |
|
||
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.002865 |
|
||
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009053 |
|
||
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004540 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.004721 |
|
||
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.005558 |
|
||
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004957 |
|
||
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002772 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004061 |
|
||
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.013173 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003414 |
|
||
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009053 |
|
||
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003822 |
|
||
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002772 |
|
||
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003283 |
|
||
| 1 1 2 2 | 5 2 2 2 | 28 25 | (-) 1781 | 0.002920 |
|
||
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004060 |
|
||
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003283 |
|
||
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011490 |
|
||
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004060 |
|
||
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003168 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.002772 |
|
||
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008773 |
|
||
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005560 |
|
||
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008221 |
|
||
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003393 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004061 |
|
||
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.013173 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003414 |
|
||
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009053 |
|
||
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003822 |
|
||
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002772 |
|
||
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.003322 |
|
||
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.009214 |
|
||
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004367 |
|
||
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.013173 |
|
||
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005613 |
|
||
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.004738 |
|
||
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006569 |
|
||
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.002865 |
|
||
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009053 |
|
||
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004540 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.004721 |
|
||
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.005558 |
|
||
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004957 |
|
||
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002772 |
|
||
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003283 |
|
||
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004060 |
|
||
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003283 |
|
||
| 1 1 3 3 | 5 2 2 2 | 30 27 | (-) 2401 | 0.002920 |
|
||
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004060 |
|
||
| 3 4 2 1 | 1 1 2 4 | 9 4 | (-) 2540 | 0.002768 |
|
||
| 2 4 3 1 | 1 1 2 4 | 15 4 | (-) 2609 | 0.002768 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199556
|
||
|
||
|
||
Printed all double excitations greater than 0.002663
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714067
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575604 15.662991
|
||
2 0.714092 19.431445
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.249814534061215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2397 % / 1.1084 %
|
||
|
||
||T1||/||T2|| : 8.5545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035254 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026672 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030921 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026672 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1103 % / 0.6880 %
|
||
|
||
||T1||/||T2|| : 11.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.917687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.020094 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020150 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.021879 |
|
||
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018576 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.021879 |
|
||
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9190
|
||
|
||
|
||
Printed all single excitations greater than 0.199200
|
||
|
||
|
||
Printed all double excitations greater than 0.017870
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.575604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.575661 15.664546
|
||
|
||
Converged root to diff. -0.000057 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.388245527404194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 1.1026 %
|
||
|
||
||T1||/||T2|| : 8.5768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.972735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035163 |
|
||
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.026569 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030836 |
|
||
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.026569 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4129742906 11.2376020897
|
||
2 0.6172277389 16.7956211479
|
||
3 0.8489395551 23.1008204041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.550932725413702
|
||
@@ 2 2 -459.346679277103476
|
||
@@ 2 3 -459.114967460919445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8162 %
|
||
|
||
Double Excitation Contribution : 3.1838 %
|
||
|
||
||T1||/||T2|| : 5.5144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3447 %
|
||
|
||
Double Excitation Contribution : 2.6553 %
|
||
|
||
||T1||/||T2|| : 6.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7357 %
|
||
|
||
Double Excitation Contribution : 4.2643 %
|
||
|
||
||T1||/||T2|| : 4.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.967827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195689
|
||
|
||
Printed all double excitations greater than 0.041301
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412975 11.237614
|
||
2 0.617229 16.795654
|
||
3 0.848940 23.100838
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.114966810384942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8162 %
|
||
|
||
Double Excitation Contribution : 3.1838 %
|
||
|
||
||T1||/||T2|| : 5.5144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043291 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070757 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039007 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.053274 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047580 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035812 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3447 %
|
||
|
||
Double Excitation Contribution : 2.6553 %
|
||
|
||
||T1||/||T2|| : 6.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041952 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061823 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034738 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7357 %
|
||
|
||
Double Excitation Contribution : 4.2643 %
|
||
|
||
||T1||/||T2|| : 4.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.967827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.062068 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.054832 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195689
|
||
|
||
Printed all double excitations greater than 0.041301
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413092 11.240799
|
||
2 0.617426 16.801007
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413092 11.240798
|
||
2 0.617426 16.801003
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.346481489373275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8398 %
|
||
|
||
Double Excitation Contribution : 3.1602 %
|
||
|
||
||T1||/||T2|| : 5.5356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.043081 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070438 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038871 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052946 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047343 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035757 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196814
|
||
|
||
Printed all double excitations greater than 0.035554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3551 %
|
||
|
||
Double Excitation Contribution : 2.6449 %
|
||
|
||
||T1||/||T2|| : 6.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.972093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041879 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.061651 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034705 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.197337
|
||
|
||
Printed all double excitations greater than 0.032526
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413186 11.243350
|
||
|
||
Converged root to diff. -0.000094 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.550721501926432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8575 %
|
||
|
||
Double Excitation Contribution : 3.1425 %
|
||
|
||
||T1||/||T2|| : 5.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.042927 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.070197 |
|
||
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.038775 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.052701 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.047162 |
|
||
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.035713 |
|
||
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.035713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196832
|
||
|
||
Printed all double excitations greater than 0.035454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3985205761 10.8442965125
|
||
2 0.5668717114 15.4253639358
|
||
3 0.8218151566 22.3627279768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.565386439867154
|
||
@@ 2 2 -459.397035304621340
|
||
@@ 2 3 -459.142091859355446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
|
||
|
||
||T1||/||T2|| : 10.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
|
||
|
||
||T1||/||T2|| : 13.2930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020368
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398520 10.844292
|
||
2 0.566872 15.425381
|
||
3 0.821815 22.362729
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.142091816883067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
|
||
|
||
||T1||/||T2|| : 10.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021677 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032668 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020962 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
|
||
|
||
||T1||/||T2|| : 13.2930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018276 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018065 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.971070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.020595 |
|
||
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.034015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020368
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398636 10.847433
|
||
2 0.567060 15.430478
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398636 10.847434
|
||
2 0.567060 15.430475
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.396847468704550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 10.4772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021564 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032507 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020804 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 0.4805 %
|
||
|
||
||T1||/||T2|| : 13.3199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.973125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018236 |
|
||
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.018046 |
|
||
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.018046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014973
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398706 10.849340
|
||
|
||
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.565201079813107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.7042 %
|
||
|
||
||T1||/||T2|| : 10.5008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.021502 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032423 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020725 |
|
||
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.026640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.850320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4129742906 11.2376020897
|
||
2 0.6172277389 16.7956211479
|
||
3 0.8489395551 23.1008204041
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.550932725413702
|
||
@@ 3 2 -459.346679277103476
|
||
@@ 3 3 -459.114967460919445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8162 %
|
||
|
||
Double Excitation Contribution : 3.1838 %
|
||
|
||
||T1||/||T2|| : 5.5144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3447 %
|
||
|
||
Double Excitation Contribution : 2.6553 %
|
||
|
||
||T1||/||T2|| : 6.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7357 %
|
||
|
||
Double Excitation Contribution : 4.2643 %
|
||
|
||
||T1||/||T2|| : 4.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.967827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195689
|
||
|
||
Printed all double excitations greater than 0.041301
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.848940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.412975 11.237614
|
||
2 0.617229 16.795654
|
||
3 0.848940 23.100838
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.114966810384942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8162 %
|
||
|
||
Double Excitation Contribution : 3.1838 %
|
||
|
||
||T1||/||T2|| : 5.5144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035812 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047580 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043291 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.053274 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070757 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039007 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.196790
|
||
|
||
Printed all double excitations greater than 0.035687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3447 %
|
||
|
||
Double Excitation Contribution : 2.6553 %
|
||
|
||
||T1||/||T2|| : 6.0548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972043 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034738 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041952 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061823 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.197327
|
||
|
||
Printed all double excitations greater than 0.032590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7357 %
|
||
|
||
Double Excitation Contribution : 4.2643 %
|
||
|
||
||T1||/||T2|| : 4.7382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.967827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.054832 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044499 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.062068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.195689
|
||
|
||
Printed all double excitations greater than 0.041301
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413092 11.240799
|
||
2 0.617426 16.801007
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413092 11.240798
|
||
2 0.617426 16.801003
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.346481489373275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2408 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8398 %
|
||
|
||
Double Excitation Contribution : 3.1602 %
|
||
|
||
||T1||/||T2|| : 5.5356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035757 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047343 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.043081 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052946 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070438 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038871 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196814
|
||
|
||
Printed all double excitations greater than 0.035554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3551 %
|
||
|
||
Double Excitation Contribution : 2.6449 %
|
||
|
||
||T1||/||T2|| : 6.0670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.972093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034705 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041879 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.061651 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.197337
|
||
|
||
Printed all double excitations greater than 0.032526
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413186 11.243350
|
||
|
||
Converged root to diff. -0.000094 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.550721501926432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8575 %
|
||
|
||
Double Excitation Contribution : 3.1425 %
|
||
|
||
||T1||/||T2|| : 5.5517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.035713 |
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.047162 |
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.042927 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.052701 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.070197 |
|
||
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.038775 |
|
||
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.035713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.196832
|
||
|
||
Printed all double excitations greater than 0.035454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.822891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3985205761 10.8442965125
|
||
2 0.5668717114 15.4253639358
|
||
3 0.8218151566 22.3627279768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.565386439867154
|
||
@@ 3 2 -459.397035304621284
|
||
@@ 3 3 -459.142091859355389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
|
||
|
||
||T1||/||T2|| : 10.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
|
||
|
||
||T1||/||T2|| : 13.2930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020368
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.821815
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398520 10.844292
|
||
2 0.566872 15.425381
|
||
3 0.821815 22.362729
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.142091816883067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1971 % / 0.7130 %
|
||
|
||
||T1||/||T2|| : 10.4345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985423 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021677 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026901 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032668 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199088
|
||
|
||
|
||
Printed all double excitations greater than 0.019080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0803 % / 0.4824 %
|
||
|
||
||T1||/||T2|| : 13.2930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015591 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018065 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018276 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199436
|
||
|
||
|
||
Printed all double excitations greater than 0.015003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7681
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.971070 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020595 |
|
||
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.034015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198960
|
||
|
||
|
||
Printed all double excitations greater than 0.020368
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.566872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398636 10.847433
|
||
2 0.567060 15.430478
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398636 10.847434
|
||
2 0.567060 15.430475
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.396847468704550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.7073 %
|
||
|
||
||T1||/||T2|| : 10.4772
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021564 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026728 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032507 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199095
|
||
|
||
|
||
Printed all double excitations greater than 0.019003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4395 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0800 % / 0.4805 %
|
||
|
||
||T1||/||T2|| : 13.3199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.973125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015570 |
|
||
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.018046 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018236 |
|
||
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.018046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9738
|
||
|
||
|
||
Printed all single excitations greater than 0.199439
|
||
|
||
|
||
Printed all double excitations greater than 0.014973
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398636
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398706 10.849340
|
||
|
||
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.565201079813107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8493 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.7042 %
|
||
|
||
||T1||/||T2|| : 10.5008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.021502 |
|
||
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.026640 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032423 |
|
||
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199099
|
||
|
||
|
||
Printed all double excitations greater than 0.018960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8417395504 22.9048983113
|
||
2 0.8432849067 22.9469495942
|
||
3 0.9242376323 25.1497853136
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.122167465567941
|
||
@@ 4 2 -459.120622109309124
|
||
@@ 4 3 -459.039669383699106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0510 %
|
||
|
||
Double Excitation Contribution : 2.9490 %
|
||
|
||
||T1||/||T2|| : 5.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.692873 |
|
||
| 3 2 | 1 2 | 9 | | 0.692873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.197029
|
||
|
||
Printed all double excitations greater than 0.006869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8373 %
|
||
|
||
Double Excitation Contribution : 3.1627 %
|
||
|
||
||T1||/||T2|| : 5.5334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693846 |
|
||
| 3 2 | 1 2 | 9 | | 0.693846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3743 %
|
||
|
||
Double Excitation Contribution : 2.6257 %
|
||
|
||
||T1||/||T2|| : 6.0898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | -0.694332 |
|
||
| 3 2 | 2 2 | 10 | | 0.694332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032408
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.924238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841741 22.904938
|
||
2 0.843287 22.946999
|
||
3 0.924239 25.149829
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.039667793034369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0510 %
|
||
|
||
Double Excitation Contribution : 2.9490 %
|
||
|
||
||T1||/||T2|| : 5.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.692873 |
|
||
| 3 2 | 1 2 | 9 | | 0.692873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022089 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012019 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012019 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021179 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008164 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022089 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021179 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008164 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016364 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032136 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032136 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006882 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010531 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020656 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020656 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015834 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010586 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011511 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032136 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020656 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015834 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016364 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006882 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010531 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010586 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032136 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020656 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011511 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032111 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018293 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009550 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026549 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018557 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032111 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032111 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018557 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018293 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008413 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018293 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009550 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009550 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032111 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018293 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009550 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026549 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008413 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026549 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026549 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023411 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018578 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023411 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022337 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011813 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007723 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015012 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007013 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008640 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013343 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018578 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022337 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007374 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007322 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007166 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007504 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015012 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023411 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018578 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023411 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022337 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007374 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008640 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013343 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018578 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022337 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011813 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007723 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007504 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015012 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007322 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007166 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015012 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.197029
|
||
|
||
Printed all double excitations greater than 0.006869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8373 %
|
||
|
||
Double Excitation Contribution : 3.1627 %
|
||
|
||
||T1||/||T2|| : 5.5334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693846 |
|
||
| 3 2 | 1 2 | 9 | | 0.693846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046764 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196812
|
||
|
||
Printed all double excitations greater than 0.035568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3743 %
|
||
|
||
Double Excitation Contribution : 2.6257 %
|
||
|
||
||T1||/||T2|| : 6.0898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | -0.694332 |
|
||
| 3 2 | 2 2 | 10 | | 0.694332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | 0.034346 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.034346 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.034346 |
|
||
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | 0.034346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
Printed all single excitations greater than 0.197357
|
||
|
||
Printed all double excitations greater than 0.032408
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843287
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841805 22.906668
|
||
2 0.843363 22.949072
|
||
|
||
Converged root to diff. -0.000076 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.120544114103325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0556 %
|
||
|
||
Double Excitation Contribution : 2.9444 %
|
||
|
||
||T1||/||T2|| : 5.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.692893 |
|
||
| 3 2 | 1 2 | 9 | | 0.692893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
Printed all double excitations greater than 0.006864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8506 %
|
||
|
||
Double Excitation Contribution : 3.1494 %
|
||
|
||
||T1||/||T2|| : 5.5455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693891 |
|
||
| 3 2 | 1 2 | 9 | | 0.693891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.046332 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.046332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035493
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.841805
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.841806 22.906696
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.122101391011483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0556 %
|
||
|
||
Double Excitation Contribution : 2.9444 %
|
||
|
||
||T1||/||T2|| : 5.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.692893 |
|
||
| 3 2 | 1 2 | 9 | | 0.692893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.022082 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.012007 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.012007 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021168 |
|
||
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.008163 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.022082 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021168 |
|
||
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.008163 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016355 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.032124 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.032124 |
|
||
| 1 2 3 1 | 8 2 1 4 | 25 11 | 355 | 0.006879 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010518 |
|
||
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020646 |
|
||
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020646 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015836 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.010581 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011509 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.032124 |
|
||
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020646 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015836 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016355 |
|
||
| 3 1 1 2 | 2 4 4 2 | 11 27 | 869 | -0.006879 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010518 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.010581 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.032124 |
|
||
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020646 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011509 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.032083 |
|
||
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018269 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.009551 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026540 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018401 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.032083 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.032083 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018401 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018269 |
|
||
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008398 |
|
||
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018269 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.009551 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.009551 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.032083 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018269 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.009551 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026540 |
|
||
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008398 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026540 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026540 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.023396 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018565 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.023396 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022321 |
|
||
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011808 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007716 |
|
||
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015003 |
|
||
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.007012 |
|
||
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008624 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013334 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018565 |
|
||
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022321 |
|
||
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007366 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007296 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007163 |
|
||
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007500 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.015003 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.023396 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018565 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.023396 |
|
||
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022321 |
|
||
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007366 |
|
||
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.008624 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013334 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018565 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022321 |
|
||
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011808 |
|
||
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007716 |
|
||
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007500 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.015003 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007296 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007163 |
|
||
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.015003 |
|
||
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.007012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
Printed all double excitations greater than 0.006864
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.887185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8070814839 21.9618043470
|
||
2 0.8430156884 22.9396237908
|
||
3 0.8853963465 24.0928601631
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.156825532097059
|
||
@@ 4 2 -459.120891327635945
|
||
@@ 4 3 -459.078510669475293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 12.2172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699957 |
|
||
| 3 2 | 1 2 | 9 | | 0.699957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.8431 %
|
||
|
||
||T1||/||T2|| : 9.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.700443 |
|
||
| 3 2 | 1 2 | 9 | | 0.700443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.020007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0701 % / 0.4626 %
|
||
|
||
||T1||/||T2|| : 13.6646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.697309 |
|
||
| 3 2 | 2 2 | 10 | | 0.697309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014597
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.885396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.807083 21.961832
|
||
2 0.843017 22.939648
|
||
3 0.885397 24.092890
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.078509560860823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9618 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 12.2172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699957 |
|
||
| 3 2 | 1 2 | 9 | | 0.699957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9993 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1576 % / 0.8431 %
|
||
|
||
||T1||/||T2|| : 9.9466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.700443 |
|
||
| 3 2 | 1 2 | 9 | | 0.700443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027253 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023901 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.198997
|
||
|
||
|
||
Printed all double excitations greater than 0.020007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.0929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4673 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0701 % / 0.4626 %
|
||
|
||
||T1||/||T2|| : 13.6646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.697309 |
|
||
| 3 2 | 2 2 | 10 | | 0.697309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017699 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014597
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843017
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.807107 21.962486
|
||
2 0.843055 22.940692
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.120852066876296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0983 % / 0.5672 %
|
||
|
||
||T1||/||T2|| : 12.2172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699957 |
|
||
| 3 2 | 1 2 | 9 | | 0.699957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016695 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.016316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1568 % / 0.8408 %
|
||
|
||
||T1||/||T2|| : 9.9619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.700453 |
|
||
| 3 2 | 1 2 | 9 | | 0.700453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.027115 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.023759 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.027115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019976
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.807107
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.807146 21.963573
|
||
|
||
Converged root to diff. -0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.156760522952311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0982 % / 0.5663 %
|
||
|
||
||T1||/||T2|| : 12.2269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.699962 |
|
||
| 3 2 | 1 2 | 9 | | 0.699962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016670 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199334
|
||
|
||
|
||
Printed all double excitations greater than 0.016303
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
Total MP2 energy: -459.9474097913
|
||
Total CC2 energy: -459.9477645154
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.6051950 | 16.46820 | 132824.959 | 97.15 |
|
||
| ^1A1 | 2 | 0.8179152 | 22.25660 | 179511.632 | 97.89 |
|
||
| ^1A1 | 3 | 0.8507227 | 23.14934 | 186712.055 | 98.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5835277 | 15.87860 | 128069.523 | 99.19 |
|
||
| ^3A1 | 2 | 0.7204682 | 19.60494 | 158124.481 | 99.57 |
|
||
| ^3A1 | 3 | 0.7679530 | 20.89706 | 168546.207 | 99.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 |
|
||
| ^1B1 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 |
|
||
| ^1B1 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 |
|
||
| ^3B1 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 |
|
||
| ^3B1 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4169474 | 11.34572 | 91509.378 | 97.95 |
|
||
| ^1B2 | 2 | 0.6228965 | 16.94988 | 136709.986 | 98.52 |
|
||
| ^1B2 | 3 | 0.8597240 | 23.39428 | 188687.604 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4018065 | 10.93371 | 88186.338 | 99.36 |
|
||
| ^3B2 | 2 | 0.5706852 | 15.52913 | 125250.925 | 99.65 |
|
||
| ^3B2 | 3 | 0.8304452 | 22.59756 | 182261.646 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8500905 | 23.13214 | 186573.289 | 98.60 |
|
||
| ^1A2 | 2 | 0.8507227 | 23.14934 | 186712.039 | 98.59 |
|
||
| ^1A2 | 3 | 0.9317850 | 25.35516 | 204503.178 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8129708 | 22.12206 | 178426.475 | 99.63 |
|
||
| ^3A2 | 2 | 0.8525912 | 23.20019 | 187122.147 | 99.58 |
|
||
| ^3A2 | 3 | 0.8906689 | 24.23633 | 195479.236 | 99.72 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.3425694662
|
||
2 ^1A1 -459.1298493318
|
||
3 ^1A1 -459.0970417915
|
||
1 ^3A1 -459.3642368254
|
||
2 ^3A1 -459.2272963614
|
||
3 ^3A1 -459.1798114849
|
||
1 ^1B1 -459.5308171085
|
||
2 ^1B1 -459.3248679812
|
||
3 ^1B1 -459.0880405239
|
||
1 ^3B1 -459.5459579911
|
||
2 ^3B1 -459.3770793045
|
||
3 ^3B1 -459.1173193469
|
||
1 ^1B2 -459.5308171085
|
||
2 ^1B2 -459.3248679812
|
||
3 ^1B2 -459.0880405239
|
||
1 ^3B2 -459.5459579911
|
||
2 ^3B2 -459.3770793045
|
||
3 ^3B2 -459.1173193469
|
||
1 ^1A2 -459.0976740528
|
||
2 ^1A2 -459.0970418627
|
||
3 ^1A2 -459.0159794680
|
||
1 ^3A2 -459.1347936702
|
||
2 ^3A2 -459.0951732735
|
||
3 ^3A2 -459.0570955714
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
Total RSTAR energy: -459.9477645154
|
||
Total CCSD energy: -459.9616662755
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5967591 | 16.23864 | 130973.493 | 95.46 |
|
||
| ^1A1 | 2 | 0.8079967 | 21.98671 | 177334.785 | 95.90 |
|
||
| ^1A1 | 3 | 0.8455903 | 23.00968 | 185585.629 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5763851 | 15.68424 | 126501.911 | 98.80 |
|
||
| ^3A1 | 2 | 0.7149788 | 19.45556 | 156919.708 | 99.25 |
|
||
| ^3A1 | 3 | 0.7658928 | 20.84100 | 168094.043 | 99.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 |
|
||
| ^1B1 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 |
|
||
| ^1B1 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 |
|
||
| ^3B1 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 |
|
||
| ^3B1 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4140104 | 11.26580 | 90864.783 | 97.12 |
|
||
| ^1B2 | 2 | 0.6192473 | 16.85058 | 135909.065 | 97.50 |
|
||
| ^1B2 | 3 | 0.8503196 | 23.13837 | 186623.579 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3993984 | 10.86818 | 87657.809 | 99.18 |
|
||
| ^3B2 | 2 | 0.5684202 | 15.46750 | 124753.805 | 99.47 |
|
||
| ^3B2 | 3 | 0.8228913 | 22.39201 | 180603.760 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8438280 | 22.96173 | 185198.847 | 97.22 |
|
||
| ^1A2 | 2 | 0.8455902 | 23.00968 | 185585.603 | 97.22 |
|
||
| ^1A2 | 3 | 0.9262232 | 25.20382 | 203282.498 | 97.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8091852 | 22.01905 | 177595.615 | 99.38 |
|
||
| ^3A2 | 2 | 0.8450664 | 22.99543 | 185470.644 | 99.14 |
|
||
| ^3A2 | 3 | 0.8871849 | 24.14153 | 194714.577 | 99.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.3649071260
|
||
2 ^1A1 -459.1536695345
|
||
3 ^1A1 -459.1160759260
|
||
1 ^3A1 -459.3852811546
|
||
2 ^3A1 -459.2466874702
|
||
3 ^3A1 -459.1957734555
|
||
1 ^1B1 -459.5476558589
|
||
2 ^1B1 -459.3424190043
|
||
3 ^1B1 -459.1113466756
|
||
1 ^3B1 -459.5622679043
|
||
2 ^3B1 -459.3932461098
|
||
3 ^3B1 -459.1387749906
|
||
1 ^1B2 -459.5476558589
|
||
2 ^1B2 -459.3424190043
|
||
3 ^1B2 -459.1113466756
|
||
1 ^3B2 -459.5622679043
|
||
2 ^3B2 -459.3932461098
|
||
3 ^3B2 -459.1387749906
|
||
1 ^1A2 -459.1178382346
|
||
2 ^1A2 -459.1160760402
|
||
3 ^1A2 -459.0354430536
|
||
1 ^3A2 -459.1524811051
|
||
2 ^3A2 -459.1165998347
|
||
3 ^3A2 -459.0744813780
|
||
|
||
|
||
Total SCF energy: -459.7941919551
|
||
Total RSTAR energy: -459.9616662755
|
||
Total CC3 energy: -459.9639070160
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5957842 | 16.21211 | 130759.526 | 94.90 |
|
||
| ^1A1 | 2 | 0.8066981 | 21.95137 | 177049.766 | 95.55 |
|
||
| ^1A1 | 3 | 0.8433625 | 22.94906 | 185096.673 | 97.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5756615 | 15.66455 | 126343.092 | 98.66 |
|
||
| ^3A1 | 2 | 0.7140925 | 19.43144 | 156725.183 | 99.20 |
|
||
| ^3A1 | 3 | 0.7644618 | 20.80206 | 167779.969 | 99.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 |
|
||
| ^1B1 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 |
|
||
| ^1B1 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 |
|
||
| ^3B1 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 |
|
||
| ^3B1 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4131855 | 11.24335 | 90683.738 | 96.86 |
|
||
| ^1B2 | 2 | 0.6174255 | 16.80100 | 135509.239 | 97.36 |
|
||
| ^1B2 | 3 | 0.8489402 | 23.10084 | 186320.837 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3987059 | 10.84934 | 87505.838 | 99.10 |
|
||
| ^3B2 | 2 | 0.5670595 | 15.43048 | 124455.184 | 99.44 |
|
||
| ^3B2 | 3 | 0.8218152 | 22.36273 | 180367.586 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8418056 | 22.90670 | 184754.978 | 97.06 |
|
||
| ^1A2 | 2 | 0.8433629 | 22.94907 | 185096.760 | 96.85 |
|
||
| ^1A2 | 3 | 0.9242392 | 25.14983 | 202847.061 | 97.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8071465 | 21.96357 | 177148.177 | 99.34 |
|
||
| ^3A2 | 2 | 0.8430549 | 22.94069 | 185029.172 | 99.00 |
|
||
| ^3A2 | 3 | 0.8853975 | 24.09289 | 194322.278 | 99.47 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.3681227724
|
||
2 ^1A1 -459.1572089170
|
||
3 ^1A1 -459.1205445102
|
||
1 ^3A1 -459.3882455274
|
||
2 ^3A1 -459.2498145341
|
||
3 ^3A1 -459.1994452193
|
||
1 ^1B1 -459.5507215019
|
||
2 ^1B1 -459.3464814894
|
||
3 ^1B1 -459.1149668104
|
||
1 ^3B1 -459.5652010798
|
||
2 ^3B1 -459.3968474687
|
||
3 ^3B1 -459.1420918169
|
||
1 ^1B2 -459.5507215019
|
||
2 ^1B2 -459.3464814894
|
||
3 ^1B2 -459.1149668104
|
||
1 ^3B2 -459.5652010798
|
||
2 ^3B2 -459.3968474687
|
||
3 ^3B2 -459.1420918169
|
||
1 ^1A2 -459.1221013910
|
||
2 ^1A2 -459.1205441141
|
||
3 ^1A2 -459.0396677930
|
||
1 ^3A2 -459.1567605230
|
||
2 ^3A2 -459.1208520669
|
||
3 ^3A2 -459.0785095609
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 288.977 86.976
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:54 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 49 seconds
|
||
Total wall time used in DALTON: 1 minute 27 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:15:54 2020
|
||
Host name : nazare094.cluster
|