8494 lines
347 KiB
Plaintext
8494 lines
347 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,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
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)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 14:27:50 2020
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Host name : nazare013.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/CO/QZ-FC
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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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||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
2 0
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 1.000
|
||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
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||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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|
||
|
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
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|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.42864927 Isotope 1
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||
6 : 0.00000000 0.00000000 -0.57135073 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
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||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
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
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||
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
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.919934 0.000000 1.000000 0.000000
|
||
IC 1.919934 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 263227.28 MHz ( 8.780317 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 48.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
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 0.00108984 0.00277010 0.00924005
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.24 seconds
|
||
Total CPU time used in HERMIT: 4.57 seconds
|
||
Total wall time used in HERMIT: 1.16 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
|
||
-0.034579
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.882841 -0.140259
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.882841 -0.140259
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:27:51 2020
|
||
Host name : nazare013.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.16 seconds
|
||
WALL time used in FORMSUP is 0.57 seconds
|
||
@ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.896246
|
||
@ MULPOP C -2.55; O 2.55;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0
|
||
Virial theorem: -V/T = 1.836447
|
||
@ MULPOP C 0.89; O -0.89;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.872376
|
||
@ MULPOP C 0.48; O -0.48;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.869583
|
||
@ MULPOP C 0.60; O -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.869779
|
||
@ MULPOP C 0.59; O -0.59;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.869799
|
||
@ MULPOP C 0.60; O -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.869808
|
||
@ MULPOP C 0.60; O -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.869801
|
||
@ MULPOP C 0.60; O -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.869801
|
||
@ MULPOP C 0.60; O -0.60;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -108.326469624393 8.60D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602
|
||
0.17724744 0.23382794 0.40365085 0.57111917 0.70079289
|
||
0.78181821 0.82966075 1.14258430 1.34905376 1.66787450
|
||
1.74772551 1.81284346 1.93957015 2.12704769 2.26350932
|
||
2.41391059 3.10499750 3.37626380 3.64374552 4.03439801
|
||
|
||
2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
|
||
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
|
||
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
|
||
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
|
||
7.98740219
|
||
|
||
3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
|
||
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
|
||
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
|
||
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
|
||
7.98740219
|
||
|
||
4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552
|
||
4.03439801 5.08481189 5.16675572 5.78375727 7.40241446
|
||
8.74363318 9.72616812 11.19532120 12.20691552 15.61211899
|
||
23.55706442
|
||
|
||
E(LUMO) : 0.17724744 au (symmetry 1)
|
||
- E(HOMO) : -0.45341602 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.63066346 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.370 0.868
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.326469624393
|
||
@ Nuclear repulsion: 48.000000000000
|
||
@ Electronic energy: -156.326469624393
|
||
|
||
@ Final gradient norm: 0.000000860433
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:27:52 2020
|
||
Host name : nazare013.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717
|
||
2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324
|
||
3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459
|
||
4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512
|
||
5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395
|
||
6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629
|
||
7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963
|
||
8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069
|
||
9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815
|
||
10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
|
||
11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
|
||
12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111
|
||
13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
|
||
14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
|
||
15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288
|
||
16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
|
||
17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
|
||
18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229
|
||
19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
|
||
20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
|
||
21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193
|
||
22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
|
||
23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
|
||
24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802
|
||
25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
|
||
26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554
|
||
27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
|
||
28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
|
||
29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
|
||
31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070
|
||
32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633
|
||
33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694
|
||
34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490
|
||
35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822
|
||
36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445
|
||
37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827
|
||
38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461
|
||
39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880
|
||
42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083
|
||
43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
|
||
44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
|
||
45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125
|
||
46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
|
||
47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
|
||
48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318
|
||
52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
|
||
53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
|
||
54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608
|
||
57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
|
||
59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
|
||
60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000
|
||
2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000
|
||
3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000
|
||
4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000
|
||
5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000
|
||
6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000
|
||
7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000
|
||
8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000
|
||
9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000
|
||
10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792
|
||
11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792
|
||
12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000
|
||
13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305
|
||
14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305
|
||
15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000
|
||
16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951
|
||
17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951
|
||
18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000
|
||
19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317
|
||
20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317
|
||
21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000
|
||
22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829
|
||
23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829
|
||
24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000
|
||
25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013
|
||
26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000
|
||
27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689
|
||
28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013
|
||
29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689
|
||
30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000
|
||
31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000
|
||
32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000
|
||
33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000
|
||
34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000
|
||
35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000
|
||
36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000
|
||
37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000
|
||
38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000
|
||
39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000
|
||
40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397
|
||
41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397
|
||
42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000
|
||
43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878
|
||
44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878
|
||
45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000
|
||
46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580
|
||
47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580
|
||
48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000
|
||
49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195
|
||
50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195
|
||
51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000
|
||
52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147
|
||
53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147
|
||
54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000
|
||
55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129
|
||
56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000
|
||
57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432
|
||
58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129
|
||
59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432
|
||
60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000
|
||
|
||
Orbital 15
|
||
1 C :s -0.0890
|
||
2 C :s -0.7149
|
||
3 C :s -6.0980
|
||
4 C :s 27.1597
|
||
5 C :s 7.6883
|
||
6 C :pz -0.1038
|
||
7 C :pz 19.6638
|
||
8 C :pz -17.8001
|
||
9 C :pz 1.1641
|
||
10 C :dxx 0.2749
|
||
11 C :dyy 0.2749
|
||
12 C :dzz -0.3741
|
||
13 C :dxx -4.6004
|
||
14 C :dyy -4.6004
|
||
15 C :dzz 6.1482
|
||
16 C :dxx -6.2781
|
||
17 C :dyy -6.2781
|
||
18 C :dzz -3.5278
|
||
19 C :fxxz -0.1607
|
||
20 C :fyyz -0.1607
|
||
21 C :fzzz 0.0901
|
||
22 C :fxxz 3.9192
|
||
23 C :fyyz 3.9192
|
||
24 C :fzzz 4.8597
|
||
25 C :g500 0.1758
|
||
26 C :g500 0.3516
|
||
27 C :g500 -0.2970
|
||
28 C :g500 0.1758
|
||
29 C :g500 -0.2970
|
||
30 C :g500 -0.4285
|
||
31 O :s -0.0360
|
||
32 O :s -0.3926
|
||
33 O :s -6.4374
|
||
34 O :s -38.1747
|
||
35 O :s 36.7787
|
||
36 O :pz 0.0119
|
||
37 O :pz 0.4141
|
||
38 O :pz 4.7649
|
||
39 O :pz -9.0456
|
||
42 O :dzz 0.0220
|
||
43 O :dxx -0.2141
|
||
44 O :dyy -0.2141
|
||
45 O :dzz -0.6071
|
||
46 O :dxx -5.2970
|
||
47 O :dyy -5.2970
|
||
48 O :dzz -1.1407
|
||
51 O :fzzz -0.0181
|
||
52 O :fxxz -0.8687
|
||
53 O :fyyz -0.8687
|
||
54 O :fzzz -1.0179
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
|
||
2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
|
||
3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
|
||
4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
|
||
5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
|
||
6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
|
||
7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
|
||
8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
||
9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
||
10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
|
||
11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
||
12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
||
13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
|
||
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
||
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
||
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
|
||
17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
|
||
18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
|
||
19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
|
||
20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
|
||
21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
|
||
22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
|
||
23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
|
||
24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
||
25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
||
26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
|
||
27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
||
28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
||
29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
|
||
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
||
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
||
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0000 0.6012 0.7397 0.8488
|
||
2 C :px -0.0000 -1.4787 -2.2243 -8.9850
|
||
3 C :px 0.0000 -0.6230 17.3596 0.1407
|
||
4 C :px -0.0000 -0.8491 0.0772 -0.8565
|
||
5 C :dxz 0.0000 -0.2136 1.0510 -1.6633
|
||
6 C :dxz -0.0000 -2.2491 -5.7994 2.0749
|
||
7 C :dxz -0.0000 -2.1982 2.3224 -1.9516
|
||
8 C :fxxx 0.0140 0.0147 -0.1720 0.2375
|
||
9 C :fxyy -0.0419 0.0147 -0.1720 0.2375
|
||
10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280
|
||
11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654
|
||
12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654
|
||
13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465
|
||
14 C :g500 -0.0232 0.0689 0.4911 -0.4217
|
||
15 C :g500 0.0695 0.0689 0.4911 -0.4217
|
||
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
|
||
17 O :px 0.0000 -0.4559 0.1999 -0.4270
|
||
18 O :px -0.0000 0.3632 1.0929 -3.6149
|
||
19 O :px 0.0000 8.0615 -4.1647 23.9224
|
||
20 O :px -0.0000 1.6543 -4.0406 1.8438
|
||
21 O :dxz 0.0000 0.0587 -0.0264 0.0964
|
||
22 O :dxz -0.0000 -0.8968 0.1372 -2.2262
|
||
23 O :dxz -0.0000 1.3674 1.4386 -4.1348
|
||
24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672
|
||
25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672
|
||
26 O :fxzz 0.0000 0.0241 -0.0351 0.1327
|
||
27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434
|
||
28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434
|
||
29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308
|
||
30 O :g500 -0.0046 0.0579 -0.0317 0.0980
|
||
31 O :g500 0.0138 0.0579 -0.0317 0.0980
|
||
32 O :g500 -0.0000 0.0814 0.0295 0.0163
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
|
||
2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
|
||
3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
|
||
4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
|
||
5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
|
||
6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
|
||
7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
|
||
8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
||
9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
|
||
10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
|
||
11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
||
12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
|
||
13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
|
||
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
||
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
|
||
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
|
||
17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
|
||
18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
|
||
19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
|
||
20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
|
||
21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
|
||
22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
|
||
23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
|
||
24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
||
25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
|
||
26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
|
||
27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
||
28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
|
||
29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
|
||
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
||
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
|
||
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0000 0.6012 0.7397 0.8488
|
||
2 C :py -0.0000 -1.4787 -2.2243 -8.9850
|
||
3 C :py -0.0000 -0.6230 17.3596 0.1407
|
||
4 C :py -0.0000 -0.8491 0.0772 -0.8565
|
||
5 C :dyz -0.0000 -0.2136 1.0510 -1.6633
|
||
6 C :dyz -0.0000 -2.2491 -5.7994 2.0749
|
||
7 C :dyz -0.0000 -2.1982 2.3224 -1.9516
|
||
8 C :fxxy -0.0419 0.0147 -0.1720 0.2375
|
||
9 C :fyyy 0.0140 0.0147 -0.1720 0.2375
|
||
10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280
|
||
11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654
|
||
12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654
|
||
13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465
|
||
14 C :g500 0.0695 0.0689 0.4911 -0.4217
|
||
15 C :g500 -0.0232 0.0689 0.4911 -0.4217
|
||
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
|
||
17 O :py 0.0000 -0.4559 0.1999 -0.4270
|
||
18 O :py -0.0000 0.3632 1.0929 -3.6149
|
||
19 O :py 0.0000 8.0615 -4.1647 23.9224
|
||
20 O :py 0.0000 1.6543 -4.0406 1.8438
|
||
21 O :dyz 0.0000 0.0587 -0.0264 0.0964
|
||
22 O :dyz -0.0000 -0.8968 0.1372 -2.2262
|
||
23 O :dyz -0.0000 1.3674 1.4386 -4.1348
|
||
24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672
|
||
25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672
|
||
26 O :fyzz 0.0000 0.0241 -0.0351 0.1327
|
||
27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434
|
||
28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434
|
||
29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308
|
||
30 O :g500 0.0138 0.0579 -0.0317 0.0980
|
||
31 O :g500 -0.0046 0.0579 -0.0317 0.0980
|
||
32 O :g500 0.0000 0.0814 0.0295 0.0163
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000
|
||
2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000
|
||
3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000
|
||
4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000
|
||
5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000
|
||
6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934
|
||
7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934
|
||
8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000
|
||
9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000
|
||
10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000
|
||
11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000
|
||
12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000
|
||
13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000
|
||
14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121
|
||
15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121
|
||
16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -1.3770 0.2359 -0.8635
|
||
2 C :dxy 1.8739 -2.5600 9.1118
|
||
3 C :dxy -0.7870 -0.2268 -0.4229
|
||
4 C :fxyz -0.2210 -0.3108 -0.6213
|
||
5 C :fxyz -1.5481 -1.1796 0.3432
|
||
6 C :g500 -0.5180 0.3196 -1.0534
|
||
7 C :g500 -0.5180 0.3196 -1.0534
|
||
8 C :g500 -0.7680 -0.9658 -1.1246
|
||
9 O :dxy 0.2056 0.0260 0.1037
|
||
10 O :dxy 0.7161 1.2154 0.2104
|
||
11 O :dxy 2.3605 1.1743 -0.4784
|
||
12 O :fxyz -0.0302 -0.1693 -0.1077
|
||
13 O :fxyz -1.8353 0.3164 -0.0273
|
||
14 O :g500 0.1382 0.0391 0.0224
|
||
15 O :g500 0.1382 0.0391 0.0224
|
||
16 O :g500 0.2025 0.0044 0.1197
|
||
|
||
Total CPU time used in SIRIUS : 2.47 seconds
|
||
Total wall time used in SIRIUS : 0.89 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:27:52 2020
|
||
Host name : nazare013.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.8350
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5738
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -108.6600988960528298
|
||
Iter. 1: Coupled cluster CC2 energy : -108.6600929101471706
|
||
Iter. 2: Coupled cluster CC2 energy : -108.6612803452098319
|
||
Iter. 3: Coupled cluster CC2 energy : -108.6614165550220577
|
||
Iter. 4: Coupled cluster CC2 energy : -108.6613761181422717
|
||
Iter. 5: Coupled cluster CC2 energy : -108.6613746106322651
|
||
Iter. 6: Coupled cluster CC2 energy : -108.6613773365019000
|
||
Iter. 7: Coupled cluster CC2 energy : -108.6613773089392367
|
||
Iter. 8: Coupled cluster CC2 energy : -108.6613771711338785
|
||
Iter. 9: Coupled cluster CC2 energy : -108.6613771796410788
|
||
|
||
CC2 energy converged to within 0.10D-07 is -108.661377179641
|
||
Final 2-norm of the CC vector function: 8.66209772D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
|
||
Total MP2 energy: -108.6600988961
|
||
|
||
Total CC2 energy: -108.6613771796
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3926545004 10.6846724710
|
||
2 0.4525134836 12.3135182615
|
||
3 0.4973107751 13.5325145743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.268722679284721
|
||
@@ 1 2 -108.208863696074403
|
||
@@ 1 3 -108.164066404491493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1171 %
|
||
|
||
Double Excitation Contribution : 2.8829 %
|
||
|
||
||T1||/||T2|| : 5.8041
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.978860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.045798 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.063735 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070791 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.037345 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.197096
|
||
|
||
Printed all double excitations greater than 0.033958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2324 %
|
||
|
||
Double Excitation Contribution : 2.7676 %
|
||
|
||
||T1||/||T2|| : 5.9273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.204012 |
|
||
| 1 1 | 2 3 | 112 | | 0.946938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.052631 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087300 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.049099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.197213
|
||
|
||
Printed all double excitations greater than 0.033272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5050 %
|
||
|
||
Double Excitation Contribution : 4.4950 %
|
||
|
||
||T1||/||T2|| : 4.6094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.948347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.074373 |
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.058278 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.059160 |
|
||
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | -0.044095 |
|
||
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | -0.044095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.195453
|
||
|
||
Printed all double excitations greater than 0.042403
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3633050320 9.8860328117
|
||
2 0.4205623746 11.4440843585
|
||
3 0.4692307711 12.7684187967
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.298072147621880
|
||
@@ 1 2 -108.240814805078472
|
||
@@ 1 3 -108.192146408497209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1368 % / 0.4302 %
|
||
|
||
||T1||/||T2|| : 13.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.884005 |
|
||
| 1 1 | 2 3 | 112 | | 0.418484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.022385 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.015465 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199432
|
||
|
||
|
||
Printed all double excitations greater than 0.015061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.5838 %
|
||
|
||
||T1||/||T2|| : 11.6267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.428879 |
|
||
| 1 1 | 2 3 | 112 | | 0.867420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041947 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199264
|
||
|
||
|
||
Printed all double excitations greater than 0.017139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6911 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4180 % / 0.8909 %
|
||
|
||
||T1||/||T2|| : 8.6832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.955419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.024713 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.023183 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.026450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198687
|
||
|
||
|
||
Printed all double excitations greater than 0.022882
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3833039637 10.4302314266
|
||
2 0.5090069067 13.8507825049
|
||
3 0.5890710971 16.0294399491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.278073215897933
|
||
@@ 2 2 -108.152370272897457
|
||
@@ 2 3 -108.072306082580155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5878 %
|
||
|
||
Double Excitation Contribution : 3.4122 %
|
||
|
||
||T1||/||T2|| : 5.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.973336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196558
|
||
|
||
Printed all double excitations greater than 0.036944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3448 %
|
||
|
||
Double Excitation Contribution : 4.6552 %
|
||
|
||
||T1||/||T2|| : 4.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.953329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 |
|
||
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.047975 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 |
|
||
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.049709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2515 %
|
||
|
||
Double Excitation Contribution : 2.7485 %
|
||
|
||
||T1||/||T2|| : 5.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.958008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.034595 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.047678 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.061278 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.041406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.033157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3608176683 9.8183482013
|
||
2 0.5059185142 13.7667430694
|
||
3 0.5377526370 14.6329936149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.300559511359609
|
||
@@ 2 2 -108.155458665418962
|
||
@@ 2 3 -108.123624542656145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1228 % / 0.5146 %
|
||
|
||
||T1||/||T2|| : 12.4850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.960153 |
|
||
| 2 1 | 3 3 | 65 | | 0.221372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4591 % / 1.1287 %
|
||
|
||
||T1||/||T2|| : 7.8729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.5392 %
|
||
|
||
||T1||/||T2|| : 11.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.897169 |
|
||
| 2 1 | 3 3 | 65 | | -0.334186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025765 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.016621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3833039637 10.4302314266
|
||
2 0.5090069067 13.8507825049
|
||
3 0.5890710971 16.0294399491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.278073215897734
|
||
@@ 3 2 -108.152370272897230
|
||
@@ 3 3 -108.072306082579288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5878 %
|
||
|
||
Double Excitation Contribution : 3.4122 %
|
||
|
||
||T1||/||T2|| : 5.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.973336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196558
|
||
|
||
Printed all double excitations greater than 0.036944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3448 %
|
||
|
||
Double Excitation Contribution : 4.6552 %
|
||
|
||
||T1||/||T2|| : 4.5256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.953329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 |
|
||
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049709 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 |
|
||
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.047975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.195289
|
||
|
||
Printed all double excitations greater than 0.043152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2515 %
|
||
|
||
Double Excitation Contribution : 2.7485 %
|
||
|
||
||T1||/||T2|| : 5.9484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.958008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.034595 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.047678 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.061278 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.041406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197232
|
||
|
||
Printed all double excitations greater than 0.033157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 63
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 64
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3608176683 9.8183482014
|
||
2 0.5059185142 13.7667430694
|
||
3 0.5377526370 14.6329936149
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.300559511359495
|
||
@@ 3 2 -108.155458665418749
|
||
@@ 3 3 -108.123624542655335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3626 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1228 % / 0.5146 %
|
||
|
||
||T1||/||T2|| : 12.4850
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.960153 |
|
||
| 3 1 | 3 3 | 65 | | 0.221372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199362
|
||
|
||
|
||
Printed all double excitations greater than 0.015968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4122 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4591 % / 1.1287 %
|
||
|
||
||T1||/||T2|| : 7.8729
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.961053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3093 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1515 % / 0.5392 %
|
||
|
||
||T1||/||T2|| : 11.9912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.897169 |
|
||
| 3 1 | 3 3 | 65 | | -0.334186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025765 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
|
||
Printed all single excitations greater than 0.199308
|
||
|
||
|
||
Printed all double excitations greater than 0.016621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6886951285 18.7403477442
|
||
2 0.8171459256 22.2356717367
|
||
3 1.0175465548 27.6888502554
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.972682051176378
|
||
@@ 4 2 -107.844231254057149
|
||
@@ 4 3 -107.643830624796692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8762 %
|
||
|
||
Double Excitation Contribution : 3.1238 %
|
||
|
||
||T1||/||T2|| : 5.5689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.978498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.048616 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.062311 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.060244 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.048245 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.046757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196851
|
||
|
||
Printed all double excitations greater than 0.035349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6796 %
|
||
|
||
Double Excitation Contribution : 4.3204 %
|
||
|
||
||T1||/||T2|| : 4.7059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.966490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.065731 |
|
||
| 3 1 2 1 | 12 34 1 1 | 60 34 | 30586 | 0.046003 |
|
||
| 3 1 2 1 | 16 34 1 1 | 64 34 | 30590 | 0.041896 |
|
||
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.048069 |
|
||
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.048069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
Printed all single excitations greater than 0.195632
|
||
|
||
Printed all double excitations greater than 0.041571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2704 %
|
||
|
||
Double Excitation Contribution : 4.7296 %
|
||
|
||
||T1||/||T2|| : 4.4881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.677324 |
|
||
| 3 2 | 1 1 | 49 | | -0.677324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.048115 |
|
||
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.048115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.195213
|
||
|
||
Printed all double excitations greater than 0.043495
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6744053253 18.3515024208
|
||
2 0.8164794630 22.2175363673
|
||
3 1.0129679396 27.5642597956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.986971854311705
|
||
@@ 4 2 -107.844897716638002
|
||
@@ 4 3 -107.648409240084959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3974 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1150 % / 0.4876 %
|
||
|
||
||T1||/||T2|| : 12.8428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.990772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.022915 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.027956 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.019308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5102 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4108 % / 1.0790 %
|
||
|
||
||T1||/||T2|| : 8.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.981693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.031916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
|
||
Printed all double excitations greater than 0.024412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5643 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5757 % / 1.1001 %
|
||
|
||
||T1||/||T2|| : 7.6599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.683756 |
|
||
| 3 2 | 1 1 | 49 | | -0.683756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005541 |
|
||
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.006841 |
|
||
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.007164 |
|
||
| 3 2 1 1 | 5 1 3 1 | 67 1 | (-) 67 | 0.005460 |
|
||
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005541 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.006841 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009569 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.009584 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009569 |
|
||
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.007164 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.009584 |
|
||
| 3 2 1 1 | 1 5 1 3 | 1 67 | (-) 10825 | -0.005460 |
|
||
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.006168 |
|
||
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.006165 |
|
||
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.005931 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.005931 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.006165 |
|
||
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.006168 |
|
||
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.006418 |
|
||
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008569 |
|
||
| 4 1 1 1 | 3 45 2 2 | 19 100 | (-) 37805 | -0.005245 |
|
||
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.009944 |
|
||
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.018841 |
|
||
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.024041 |
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006320 |
|
||
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005212 |
|
||
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.016316 |
|
||
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.019850 |
|
||
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006640 |
|
||
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007844 |
|
||
| 4 1 1 1 | 1 46 2 2 | 17 101 | (+) 37913 | -0.007424 |
|
||
| 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.008736 |
|
||
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.006418 |
|
||
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008569 |
|
||
| 4 1 1 1 | 16 54 1 3 | 16 164 | (-) 44842 | -0.005245 |
|
||
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.009944 |
|
||
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.018841 |
|
||
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.024041 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006320 |
|
||
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005212 |
|
||
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.016316 |
|
||
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.019850 |
|
||
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006640 |
|
||
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007844 |
|
||
| 4 1 1 1 | 14 55 1 3 | 14 165 | (+) 44950 | -0.007424 |
|
||
| 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | 0.008736 |
|
||
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.017967 |
|
||
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.019837 |
|
||
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.017389 |
|
||
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.018765 |
|
||
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005260 |
|
||
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.005262 |
|
||
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.009282 |
|
||
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.009503 |
|
||
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.014407 |
|
||
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.015752 |
|
||
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006595 |
|
||
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.006996 |
|
||
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012766 |
|
||
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015764 |
|
||
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.009183 |
|
||
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010488 |
|
||
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.017967 |
|
||
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.019837 |
|
||
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.017389 |
|
||
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.018765 |
|
||
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005260 |
|
||
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005262 |
|
||
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.009282 |
|
||
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.009503 |
|
||
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.014407 |
|
||
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.015752 |
|
||
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006595 |
|
||
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.006996 |
|
||
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011458 |
|
||
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014083 |
|
||
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.008712 |
|
||
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008995 |
|
||
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011458 |
|
||
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012186 |
|
||
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014083 |
|
||
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.008139 |
|
||
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.008712 |
|
||
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008773 |
|
||
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008995 |
|
||
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012766 |
|
||
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015764 |
|
||
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.009183 |
|
||
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010488 |
|
||
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012186 |
|
||
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.008139 |
|
||
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.005178
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6613771796410788
|
||
Iter. 1: Coupled cluster CCSD energy : -108.6659391490950100
|
||
Iter. 2: Coupled cluster CCSD energy : -108.6694214305078958
|
||
Iter. 3: Coupled cluster CCSD energy : -108.6694970961866744
|
||
Iter. 4: Coupled cluster CCSD energy : -108.6694388588707909
|
||
Iter. 5: Coupled cluster CCSD energy : -108.6694425102448065
|
||
Iter. 6: Coupled cluster CCSD energy : -108.6694426386220442
|
||
Iter. 7: Coupled cluster CCSD energy : -108.6694422398612687
|
||
Iter. 8: Coupled cluster CCSD energy : -108.6694422642448075
|
||
Iter. 9: Coupled cluster CCSD energy : -108.6694422714398769
|
||
|
||
CCSD energy converged to within 0.10D-07 is -108.669442271440
|
||
Final 2-norm of the CC vector function: 9.24740028D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
|
||
Total RSTAR energy: -108.6613771796
|
||
|
||
Total CCSD energy: -108.6694422714
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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 0.3925851562 10.6827855213
|
||
2 0.4508958528 12.2695002889
|
||
3 0.5069658592 13.7952427768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.276857115210916
|
||
@@ 1 2 -108.218546418653304
|
||
@@ 1 3 -108.162476412210694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3190 %
|
||
|
||
Double Excitation Contribution : 3.6810 %
|
||
|
||
||T1||/||T2|| : 5.1153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.974345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.043817 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.066704 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085601 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050509 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.058969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.196284
|
||
|
||
Printed all double excitations greater than 0.038372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2218 %
|
||
|
||
Double Excitation Contribution : 3.7782 %
|
||
|
||
||T1||/||T2|| : 5.0465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.948182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066312 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.101375 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.077800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.196185
|
||
|
||
Printed all double excitations greater than 0.038875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6424 %
|
||
|
||
Double Excitation Contribution : 4.3576 %
|
||
|
||
||T1||/||T2|| : 4.6849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.953460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.064759 |
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.053948 |
|
||
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.044651 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.060893 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.046391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.195594
|
||
|
||
Printed all double excitations greater than 0.041750
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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 0.3635171729 9.8918054574
|
||
2 0.4203768422 11.4390357663
|
||
3 0.4746812484 12.9167338286
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.305925098586243
|
||
@@ 1 2 -108.249065429231038
|
||
@@ 1 3 -108.194761022999984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1285 % / 0.5496 %
|
||
|
||
||T1||/||T2|| : 12.1031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.883636 |
|
||
| 1 1 | 2 3 | 112 | | 0.417710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024506 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017689 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.025659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.199321
|
||
|
||
|
||
Printed all double excitations greater than 0.016469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1349 % / 0.7561 %
|
||
|
||
||T1||/||T2|| : 10.5467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.426424 |
|
||
| 1 1 | 2 3 | 112 | | 0.866694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.047096 |
|
||
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.018883 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9167 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7602 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3674 % / 0.8724 %
|
||
|
||
||T1||/||T2|| : 8.9252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.950757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.026024 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.028847 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.023233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
|
||
Printed all single excitations greater than 0.198756
|
||
|
||
|
||
Printed all double excitations greater than 0.022269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.3818626782 10.3910120525
|
||
2 0.5177257668 14.0880347552
|
||
3 0.5878657828 15.9966416808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.287579593219078
|
||
@@ 2 2 -108.151716504663298
|
||
@@ 2 3 -108.081576488597108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.968027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5502 %
|
||
|
||
Double Excitation Contribution : 4.4498 %
|
||
|
||
||T1||/||T2|| : 4.6339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.951534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 |
|
||
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.043563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4354 %
|
||
|
||
Double Excitation Contribution : 3.5646 %
|
||
|
||
||T1||/||T2|| : 5.2013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.954158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.038419 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.051517 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.074303 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041552 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.196403
|
||
|
||
Printed all double excitations greater than 0.037760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.3594652651 9.7815474389
|
||
2 0.5133666743 13.9694178157
|
||
3 0.5368802092 14.6092536471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.309977006336680
|
||
@@ 2 2 -108.156075597111879
|
||
@@ 2 3 -108.132562062245043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 0.7306 %
|
||
|
||
||T1||/||T2|| : 10.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.958997 |
|
||
| 2 1 | 3 3 | 65 | | 0.222693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3754 % / 1.0984 %
|
||
|
||
||T1||/||T2|| : 8.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.950600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1468 % / 0.7550 %
|
||
|
||
||T1||/||T2|| : 10.4827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.890818 |
|
||
| 2 1 | 3 3 | 65 | | -0.332172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.031207 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031002 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019655 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.021190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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 0.3818626782 10.3910120525
|
||
2 0.5177257668 14.0880347552
|
||
3 0.5878657828 15.9966416808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.287579593219093
|
||
@@ 3 2 -108.151716504663270
|
||
@@ 3 3 -108.081576488596866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6109 %
|
||
|
||
Double Excitation Contribution : 4.3891 %
|
||
|
||
||T1||/||T2|| : 4.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.968027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195562
|
||
|
||
Printed all double excitations greater than 0.041900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5502 %
|
||
|
||
Double Excitation Contribution : 4.4498 %
|
||
|
||
||T1||/||T2|| : 4.6339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.951534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 |
|
||
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.043563 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.195500
|
||
|
||
Printed all double excitations greater than 0.042189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4354 %
|
||
|
||
Double Excitation Contribution : 3.5646 %
|
||
|
||
||T1||/||T2|| : 5.2013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.954158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.038419 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.051517 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.074303 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041552 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
Printed all single excitations greater than 0.196403
|
||
|
||
Printed all double excitations greater than 0.037760
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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 0.3594652651 9.7815474389
|
||
2 0.5133666743 13.9694178157
|
||
3 0.5368802092 14.6092536471
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.309977006336737
|
||
@@ 3 2 -108.156075597111837
|
||
@@ 3 3 -108.132562062244816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1097 % / 0.7306 %
|
||
|
||
||T1||/||T2|| : 10.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.958997 |
|
||
| 3 1 | 3 3 | 65 | | 0.222693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3754 % / 1.0984 %
|
||
|
||
||T1||/||T2|| : 8.1762
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.950600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9519
|
||
|
||
|
||
Printed all single excitations greater than 0.198521
|
||
|
||
|
||
Printed all double excitations greater than 0.024280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0982 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1468 % / 0.7550 %
|
||
|
||
||T1||/||T2|| : 10.4827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.890818 |
|
||
| 3 1 | 3 3 | 65 | | -0.332172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.031207 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031002 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019655 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.021190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018993
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
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 0.6841190715 18.6158268993
|
||
2 0.8198210494 22.3084655576
|
||
3 1.0126558615 27.5557677200
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.985323199964782
|
||
@@ 4 2 -107.849621222076465
|
||
@@ 4 3 -107.656786409929381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2416 %
|
||
|
||
Double Excitation Contribution : 4.7584 %
|
||
|
||
||T1||/||T2|| : 4.4738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.970200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.055767 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.047370 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.047370 |
|
||
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.044510 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.073879 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079659 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.057676 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.060914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.195184
|
||
|
||
Printed all double excitations greater than 0.043628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9817 %
|
||
|
||
Double Excitation Contribution : 5.0183 %
|
||
|
||
||T1||/||T2|| : 4.3505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.962772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.046275 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.060032 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.194917
|
||
|
||
Printed all double excitations greater than 0.044803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.5558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.8159 %
|
||
|
||
Double Excitation Contribution : 24.1841 %
|
||
|
||
||T1||/||T2|| : 1.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.600841 |
|
||
| 3 2 | 1 1 | 49 | | -0.600841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.318602 |
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.110943 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.163777 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.110943 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.163777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.174145
|
||
|
||
Printed all double excitations greater than 0.098355
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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 0.6707669288 18.2524966149
|
||
2 0.8187672515 22.2797902586
|
||
3 1.0160443932 27.6479743567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.998675342638705
|
||
@@ 4 2 -107.850675019957905
|
||
@@ 4 3 -107.653397878278511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1118 % / 0.7879 %
|
||
|
||
||T1||/||T2|| : 10.4948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.989098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.031260 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038866 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021811 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.027886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3568 % / 1.2676 %
|
||
|
||
||T1||/||T2|| : 7.7822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.980121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.029298 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198369
|
||
|
||
|
||
Printed all double excitations greater than 0.025490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 27.6480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4612 % / 1.7613 %
|
||
|
||
||T1||/||T2|| : 6.6329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.679236 |
|
||
| 3 2 | 1 1 | 49 | | -0.679236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039868 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.035163 |
|
||
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.039868 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.035163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.197765
|
||
|
||
|
||
Printed all double excitations greater than 0.029816
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 227
|
||
Number of t2 amplitudes : 59043
|
||
Total number of amplitudes in ccsd : 59270
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -108.6694422714398769
|
||
Iter. 1: Coupled cluster CC3 energy : -108.6777227040126235
|
||
Iter. 2: Coupled cluster CC3 energy : -108.6778182759892388
|
||
Iter. 3: Coupled cluster CC3 energy : -108.6779561047697626
|
||
Iter. 4: Coupled cluster CC3 energy : -108.6779776311022943
|
||
Iter. 5: Coupled cluster CC3 energy : -108.6779724245961347
|
||
Iter. 6: Coupled cluster CC3 energy : -108.6779722210613670
|
||
Iter. 7: Coupled cluster CC3 energy : -108.6779726463313835
|
||
Iter. 8: Coupled cluster CC3 energy : -108.6779725939626360
|
||
Iter. 9: Coupled cluster CC3 energy : -108.6779725937564223
|
||
|
||
CC3 energy converged to within 0.10D-07 is -108.677972593756
|
||
Final 2-norm of the CC vector function: 3.47090845D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
|
||
Total RSTAR energy: -108.6694422714
|
||
|
||
Total CC3 energy: -108.6779725938
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59270
|
||
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= 0.506966
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3916350406 10.6569315594
|
||
2 0.4496749595 12.2362780930
|
||
3 0.5029406545 13.6857113850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.286337553174633
|
||
@@ 1 2 -108.228297634240391
|
||
@@ 1 3 -108.175031939234842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4201 %
|
||
|
||
Double Excitation Contribution : 4.5799 %
|
||
|
||
||T1||/||T2|| : 4.5645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.969800 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058612 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095031 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195366
|
||
|
||
Printed all double excitations greater than 0.042801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5499 %
|
||
|
||
Double Excitation Contribution : 4.4501 %
|
||
|
||
||T1||/||T2|| : 4.6337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.944874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110765 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0389 %
|
||
|
||
Double Excitation Contribution : 5.9611 %
|
||
|
||
||T1||/||T2|| : 3.9718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.943015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083632 |
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065678 |
|
||
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051192 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083469 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055539 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
Printed all single excitations greater than 0.193947
|
||
|
||
Printed all double excitations greater than 0.048831
|
||
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= 0.502941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391633 10.656884
|
||
2 0.449672 12.236207
|
||
3 0.502942 13.685760
|
||
|
||
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 -108.175030149523721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4202 %
|
||
|
||
Double Excitation Contribution : 4.5798 %
|
||
|
||
||T1||/||T2|| : 4.5645
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.969801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058609 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095030 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5499 %
|
||
|
||
Double Excitation Contribution : 4.4501 %
|
||
|
||
||T1||/||T2|| : 4.6337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.944871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110764 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0414 %
|
||
|
||
Double Excitation Contribution : 5.9586 %
|
||
|
||
||T1||/||T2|| : 3.9727
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.943037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083601 |
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065659 |
|
||
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051184 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083440 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.193950
|
||
|
||
Printed all double excitations greater than 0.048821
|
||
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= 0.449672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391641 10.657095
|
||
2 0.449675 12.236283
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.228297444458065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4392 %
|
||
|
||
Double Excitation Contribution : 4.5608 %
|
||
|
||
||T1||/||T2|| : 4.5745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.969900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058259 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076935 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094826 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055780 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.195386
|
||
|
||
Printed all double excitations greater than 0.042712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5634 %
|
||
|
||
Double Excitation Contribution : 4.4366 %
|
||
|
||
||T1||/||T2|| : 4.6411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 112 | | 0.944939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071542 |
|
||
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110558 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.195513
|
||
|
||
Printed all double excitations greater than 0.042127
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.391641
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.391647 10.657265
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.286325307218789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4580 %
|
||
|
||
Double Excitation Contribution : 4.5420 %
|
||
|
||
||T1||/||T2|| : 4.5844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.969997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.057908 |
|
||
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076710 |
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094618 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055687 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.061951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195405
|
||
|
||
Printed all double excitations greater than 0.042624
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118313
|
||
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= 0.474681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3639937111 9.9047727217
|
||
2 0.4206770524 11.4472049009
|
||
3 0.4729997927 12.8709790908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.313978882693803
|
||
@@ 1 2 -108.257295541364783
|
||
@@ 1 3 -108.204972801041833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.6612 %
|
||
|
||
||T1||/||T2|| : 10.9601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.885945 |
|
||
| 1 1 | 2 3 | 112 | | 0.410610 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028335 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 9.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.412424 |
|
||
| 1 1 | 2 3 | 112 | | 0.873021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5218 % / 1.1635 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.950132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035496 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
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= 0.473000
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363992 9.904722
|
||
2 0.420675 11.447139
|
||
3 0.472995 12.870836
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.204978054491320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1744 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1644 % / 0.6612 %
|
||
|
||
||T1||/||T2|| : 10.9600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.885947 |
|
||
| 1 1 | 2 3 | 112 | | 0.410605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028336 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199173
|
||
|
||
|
||
Printed all double excitations greater than 0.018173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.9273 %
|
||
|
||
||T1||/||T2|| : 9.4749
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.412420 |
|
||
| 1 1 | 2 3 | 112 | | 0.873023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8708 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3147 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5218 % / 1.1635 %
|
||
|
||
||T1||/||T2|| : 7.6378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 56 | | 0.950132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035495 |
|
||
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 |
|
||
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.198308
|
||
|
||
|
||
Printed all double excitations greater than 0.025964
|
||
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= 0.420675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363977 9.904330
|
||
2 0.420657 11.446669
|
||
|
||
Converged root to diff. 0.000017 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.257315244929444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1767 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.6594 %
|
||
|
||
||T1||/||T2|| : 10.9758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.885914 |
|
||
| 1 1 | 2 3 | 112 | | 0.410710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028265 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018976 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1736 % / 0.9244 %
|
||
|
||
||T1||/||T2|| : 9.4906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | -0.412659 |
|
||
| 1 1 | 2 3 | 112 | | 0.872940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053490 |
|
||
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.198899
|
||
|
||
|
||
Printed all double excitations greater than 0.020958
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.363977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.363965 9.903986
|
||
|
||
Converged root to diff. 0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.314007800149497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1631 % / 0.6574 %
|
||
|
||
||T1||/||T2|| : 10.9940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 111 | | 0.885946 |
|
||
| 1 1 | 2 3 | 112 | | 0.410685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028189 |
|
||
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018954 |
|
||
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.587866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3812312410 10.3738297719
|
||
2 0.5142444983 13.9933046206
|
||
3 0.5868070276 15.9678314838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.296741352748981
|
||
@@ 2 2 -108.163728095474241
|
||
@@ 2 3 -108.091165566205433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6779 %
|
||
|
||
Double Excitation Contribution : 5.3221 %
|
||
|
||
||T1||/||T2|| : 4.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.962710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194605
|
||
|
||
Printed all double excitations greater than 0.046139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8349 %
|
||
|
||
Double Excitation Contribution : 6.1651 %
|
||
|
||
||T1||/||T2|| : 3.9013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.942366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
|
||
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6215 %
|
||
|
||
Double Excitation Contribution : 4.3785 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.949206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
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= 0.586807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381231 10.373818
|
||
2 0.514244 13.993278
|
||
3 0.586807 15.967829
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.091165647007173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6779 %
|
||
|
||
Double Excitation Contribution : 5.3221 %
|
||
|
||
||T1||/||T2|| : 4.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.962710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194605
|
||
|
||
Printed all double excitations greater than 0.046139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8349 %
|
||
|
||
Double Excitation Contribution : 6.1651 %
|
||
|
||
||T1||/||T2|| : 3.9013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.942367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
|
||
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6215 %
|
||
|
||
Double Excitation Contribution : 4.3785 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.949206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 |
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
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= 0.514244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381221 10.373540
|
||
2 0.514284 13.994372
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.163688859979800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7040 %
|
||
|
||
Double Excitation Contribution : 5.2960 %
|
||
|
||
||T1||/||T2|| : 4.2287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.962862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8858 %
|
||
|
||
Double Excitation Contribution : 6.1142 %
|
||
|
||
||T1||/||T2|| : 3.9186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.942651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 |
|
||
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049454
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381207 10.373159
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.296766020811276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7472 %
|
||
|
||
Double Excitation Contribution : 5.2528 %
|
||
|
||
||T1||/||T2|| : 4.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.963095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194676
|
||
|
||
Printed all double excitations greater than 0.045838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.536880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3599198305 9.7939167925
|
||
2 0.5104337889 13.8896099440
|
||
3 0.5363455681 14.5947053228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.318052763257043
|
||
@@ 2 2 -108.167538804837193
|
||
@@ 2 3 -108.141627025659275
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
|
||
|
||
||T1||/||T2|| : 9.8062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.957974 |
|
||
| 2 1 | 3 3 | 65 | | 0.222700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 6.8741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.951801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
|
||
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
|
||
|
||
||T1||/||T2|| : 9.4608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.893723 |
|
||
| 2 1 | 3 3 | 65 | | -0.332671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
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= 0.536346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359919 9.793897
|
||
2 0.510432 13.889557
|
||
3 0.536345 14.594692
|
||
|
||
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 -108.141627501902803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
|
||
|
||
||T1||/||T2|| : 9.8061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.957974 |
|
||
| 2 1 | 3 3 | 65 | | 0.222699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 6.8741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.951802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
|
||
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
|
||
|
||
||T1||/||T2|| : 9.4609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 3 | 64 | | 0.893724 |
|
||
| 2 1 | 3 3 | 65 | | -0.332671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
|
||
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
|
||
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
|
||
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
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= 0.510432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359910 9.793645
|
||
2 0.510445 13.889908
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.167527866338389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 0.8856 %
|
||
|
||
||T1||/||T2|| : 9.8146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.957992 |
|
||
| 2 1 | 3 3 | 65 | | 0.222673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5386 % / 1.5282 %
|
||
|
||
||T1||/||T2|| : 6.8836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.951847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 |
|
||
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 |
|
||
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 |
|
||
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028753
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359855 9.792156
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.318117470824589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.8772 %
|
||
|
||
||T1||/||T2|| : 9.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 63 | | 0.958065 |
|
||
| 2 1 | 3 3 | 65 | | 0.222577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 |
|
||
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 |
|
||
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 |
|
||
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55432
|
||
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= 0.587866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3812312410 10.3738297719
|
||
2 0.5142444983 13.9933046206
|
||
3 0.5868070276 15.9678314838
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.296741352749208
|
||
@@ 3 2 -108.163728095474468
|
||
@@ 3 3 -108.091165566204822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6779 %
|
||
|
||
Double Excitation Contribution : 5.3221 %
|
||
|
||
||T1||/||T2|| : 4.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.962710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194605
|
||
|
||
Printed all double excitations greater than 0.046139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8349 %
|
||
|
||
Double Excitation Contribution : 6.1651 %
|
||
|
||
||T1||/||T2|| : 3.9013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.942366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
|
||
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6215 %
|
||
|
||
Double Excitation Contribution : 4.3785 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.949206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
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= 0.586807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381231 10.373818
|
||
2 0.514244 13.993278
|
||
3 0.586807 15.967829
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.091165647006562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6779 %
|
||
|
||
Double Excitation Contribution : 5.3221 %
|
||
|
||
||T1||/||T2|| : 4.2178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.962710 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.194605
|
||
|
||
Printed all double excitations greater than 0.046139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8349 %
|
||
|
||
Double Excitation Contribution : 6.1651 %
|
||
|
||
||T1||/||T2|| : 3.9013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.942367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
|
||
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6215 %
|
||
|
||
Double Excitation Contribution : 4.3785 %
|
||
|
||
||T1||/||T2|| : 4.6732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.949206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 |
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.195573
|
||
|
||
Printed all double excitations greater than 0.041850
|
||
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= 0.514244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381221 10.373540
|
||
2 0.514284 13.994372
|
||
|
||
Converged root to diff. -0.000040 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.163688859980013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7040 %
|
||
|
||
Double Excitation Contribution : 5.2960 %
|
||
|
||
||T1||/||T2|| : 4.2287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.962862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.194632
|
||
|
||
Printed all double excitations greater than 0.046026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8858 %
|
||
|
||
Double Excitation Contribution : 6.1142 %
|
||
|
||
||T1||/||T2|| : 3.9186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.942651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 |
|
||
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050790 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.193789
|
||
|
||
Printed all double excitations greater than 0.049454
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.381221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.381207 10.373159
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.296766020811489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7472 %
|
||
|
||
Double Excitation Contribution : 5.2528 %
|
||
|
||
||T1||/||T2|| : 4.2471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.963095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.194676
|
||
|
||
Printed all double excitations greater than 0.045838
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 110700
|
||
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= 0.536880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3599198305 9.7939167925
|
||
2 0.5104337889 13.8896099440
|
||
3 0.5363455681 14.5947053228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.318052763257171
|
||
@@ 3 2 -108.167538804837420
|
||
@@ 3 3 -108.141627025659133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
|
||
|
||
||T1||/||T2|| : 9.8062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.957974 |
|
||
| 3 1 | 3 3 | 65 | | 0.222700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 6.8741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.951801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
|
||
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
|
||
|
||
||T1||/||T2|| : 9.4608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.893723 |
|
||
| 3 1 | 3 3 | 65 | | -0.332671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
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= 0.536346
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359919 9.793897
|
||
2 0.510432 13.889557
|
||
3 0.536345 14.594692
|
||
|
||
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 -108.141627501902647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
|
||
|
||
||T1||/||T2|| : 9.8061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.957974 |
|
||
| 3 1 | 3 3 | 65 | | 0.222699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198968
|
||
|
||
|
||
Printed all double excitations greater than 0.020290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8896 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9276 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 6.8741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.951802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
|
||
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197917
|
||
|
||
|
||
Printed all double excitations greater than 0.028792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
|
||
|
||
||T1||/||T2|| : 9.4609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 3 | 64 | | 0.893724 |
|
||
| 3 1 | 3 3 | 65 | | -0.332671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
|
||
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
|
||
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
|
||
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021023
|
||
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= 0.510432
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359910 9.793645
|
||
2 0.510445 13.889908
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.167527866338617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1419 % / 0.8856 %
|
||
|
||
||T1||/||T2|| : 9.8146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.957992 |
|
||
| 3 1 | 3 3 | 65 | | 0.222673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198970
|
||
|
||
|
||
Printed all double excitations greater than 0.020273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9332 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5386 % / 1.5282 %
|
||
|
||
||T1||/||T2|| : 6.8836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.951847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 |
|
||
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 |
|
||
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 |
|
||
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028753
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359855 9.792156
|
||
|
||
Converged root to diff. 0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.318117470824717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1401 % / 0.8772 %
|
||
|
||
||T1||/||T2|| : 9.8640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 63 | | 0.958065 |
|
||
| 3 1 | 3 3 | 65 | | 0.222577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 |
|
||
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 |
|
||
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 |
|
||
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020172
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51976
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.012656
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6826582774 18.5760766698
|
||
2 0.8156232650 22.1942380343
|
||
3 0.9540176356 25.9601404263
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -107.995314316381453
|
||
@@ 4 2 -107.862349328762150
|
||
@@ 4 3 -107.723954958122007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8897 %
|
||
|
||
Double Excitation Contribution : 6.1103 %
|
||
|
||
||T1||/||T2|| : 3.9199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.962873 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075868 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057856 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057856 |
|
||
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049590 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082982 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.087103 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061198 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.193793
|
||
|
||
Printed all double excitations greater than 0.049438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9646 %
|
||
|
||
Double Excitation Contribution : 8.0354 %
|
||
|
||
||T1||/||T2|| : 3.3830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.946850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.069524 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.069524 |
|
||
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062578 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.079376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191796
|
||
|
||
Printed all double excitations greater than 0.056693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.9601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 8.9904 %
|
||
|
||
Double Excitation Contribution : 91.0096 %
|
||
|
||
||T1||/||T2|| : 0.3143
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.187083 |
|
||
| 3 2 | 1 1 | 49 | | -0.187083 |
|
||
| 4 1 | 1 2 | 17 | | -0.090414 |
|
||
| 4 1 | 1 3 | 33 | | -0.083002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.293105 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.293105 |
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702435 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.250983 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.250983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.059968
|
||
|
||
Printed all double excitations greater than 0.190798
|
||
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= 0.954018
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682673 18.576465
|
||
2 0.815694 22.196163
|
||
3 0.956080 26.016251
|
||
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= 0.956080
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682672 18.576463
|
||
2 0.815694 22.196172
|
||
3 0.956010 26.014353
|
||
|
||
Converged root to diff. 0.000070 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.721962674661739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5765 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9209 %
|
||
|
||
Double Excitation Contribution : 6.0791 %
|
||
|
||
||T1||/||T2|| : 3.9306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.963039 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075309 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057649 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057649 |
|
||
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049527 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082798 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086938 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061147 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.193826
|
||
|
||
Printed all double excitations greater than 0.049312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0683 %
|
||
|
||
Double Excitation Contribution : 7.9317 %
|
||
|
||
||T1||/||T2|| : 3.4070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.947383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.068040 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.068040 |
|
||
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062123 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.078912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.191905
|
||
|
||
Printed all double excitations greater than 0.056326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4971 %
|
||
|
||
Double Excitation Contribution : 90.5029 %
|
||
|
||
||T1||/||T2|| : 0.3239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | -0.194033 |
|
||
| 3 2 | 1 1 | 49 | | -0.194033 |
|
||
| 4 1 | 1 2 | 17 | | -0.088087 |
|
||
| 4 1 | 1 3 | 33 | | -0.082575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.286976 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.286976 |
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702205 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.253041 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.253041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.061635
|
||
|
||
Printed all double excitations greater than 0.190266
|
||
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= 0.815694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682708 18.577422
|
||
2 0.815836 22.200039
|
||
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= 0.815836
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682708 18.577422
|
||
2 0.815836 22.200040
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.862136111630221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9899 %
|
||
|
||
Double Excitation Contribution : 6.0101 %
|
||
|
||
||T1||/||T2|| : 3.9546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.963405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.074087 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057172 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057172 |
|
||
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049378 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082385 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086579 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061033 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.193897
|
||
|
||
Printed all double excitations greater than 0.049031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2856 %
|
||
|
||
Double Excitation Contribution : 7.7144 %
|
||
|
||
||T1||/||T2|| : 3.4587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.948501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.064980 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.064980 |
|
||
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.061226 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.077898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.192131
|
||
|
||
Printed all double excitations greater than 0.055550
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682741 18.578322
|
||
|
||
Converged root to diff. -0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -107.995231814689291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0485 %
|
||
|
||
Double Excitation Contribution : 5.9515 %
|
||
|
||
||T1||/||T2|| : 3.9752
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.963712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073067 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056760 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056760 |
|
||
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049238 |
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082021 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086274 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060927 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.193957
|
||
|
||
Printed all double excitations greater than 0.048792
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 103842
|
||
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= 1.016044
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6708698697 18.2552977806
|
||
2 0.8146196320 22.1669277926
|
||
3 0.9793738995 26.6501194645
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.007102724006700
|
||
@@ 4 2 -107.863352961708941
|
||
@@ 4 3 -107.698598694258038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1452 % / 0.9776 %
|
||
|
||
||T1||/||T2|| : 9.3841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.987745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036057 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043491 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023663 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029455 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198874
|
||
|
||
|
||
Printed all double excitations greater than 0.021193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5113 % / 2.1406 %
|
||
|
||
||T1||/||T2|| : 6.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.974518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040961 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040961 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.197330
|
||
|
||
|
||
Printed all double excitations greater than 0.032570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3281 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0733 % / 89.5986 %
|
||
|
||
||T1||/||T2|| : 0.2599
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.063676 |
|
||
| 3 2 | 1 1 | 49 | | 0.063676 |
|
||
| 4 1 | 1 2 | 17 | | 0.221155 |
|
||
| 4 1 | 2 2 | 18 | | 0.061932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.576592 |
|
||
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.219671 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.576592 |
|
||
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.219671 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9068
|
||
|
||
|
||
Printed all single excitations greater than 0.050311
|
||
|
||
|
||
Printed all double excitations greater than 0.193569
|
||
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= 0.979374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670859 18.255005
|
||
2 0.814665 22.168174
|
||
3 0.981807 26.716321
|
||
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= 0.981807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670862 18.255091
|
||
2 0.814672 22.168363
|
||
3 0.981649 26.712038
|
||
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= 0.981649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670862 18.255086
|
||
2 0.814672 22.168351
|
||
3 0.981660 26.712314
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -107.696313088344823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1447 % / 0.9753 %
|
||
|
||
||T1||/||T2|| : 9.3958
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.987761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036001 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043436 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023646 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5091 % / 2.1200 %
|
||
|
||
||T1||/||T2|| : 6.0857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.974638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040323 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040323 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197353
|
||
|
||
|
||
Printed all double excitations greater than 0.032429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7123 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3171 %
|
||
|
||
Double Excitation Contribution (+/-): 4.1258 % / 89.5571 %
|
||
|
||
||T1||/||T2|| : 0.2597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 80 | | 0.068165 |
|
||
| 3 2 | 1 1 | 49 | | 0.068165 |
|
||
| 4 1 | 1 2 | 17 | | 0.218069 |
|
||
| 4 1 | 2 2 | 18 | | 0.061715 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.575482 |
|
||
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.220705 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.575482 |
|
||
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.220705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9058
|
||
|
||
|
||
Printed all single excitations greater than 0.050268
|
||
|
||
|
||
Printed all double excitations greater than 0.193580
|
||
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= 0.814672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670818 18.253894
|
||
2 0.814867 22.173672
|
||
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= 0.814867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670819 18.253900
|
||
2 0.814868 22.173689
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -107.863104474658670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8935 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1426 % / 0.9639 %
|
||
|
||
||T1||/||T2|| : 9.4536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.987837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035700 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043141 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023552 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198890
|
||
|
||
|
||
Printed all double excitations greater than 0.021038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4989 % / 2.0350 %
|
||
|
||
||T1||/||T2|| : 6.2021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.975128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.037711 |
|
||
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.037711 |
|
||
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.038856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.197450
|
||
|
||
|
||
Printed all double excitations greater than 0.031836
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.670819
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.670789 18.253089
|
||
|
||
Converged root to diff. 0.000030 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.007183887647088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1411 % / 0.9557 %
|
||
|
||
||T1||/||T2|| : 9.4963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 33 | | 0.987887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035484 |
|
||
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.042930 |
|
||
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023485 |
|
||
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.198900
|
||
|
||
|
||
Printed all double excitations greater than 0.020945
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
Total MP2 energy: -108.6600988961
|
||
Total CC2 energy: -108.6613771796
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3926545 | 10.68467 | 86177.701 | 97.12 |
|
||
| ^1A1 | 2 | 0.4525135 | 12.31352 | 99315.229 | 97.23 |
|
||
| ^1A1 | 3 | 0.4973108 | 13.53251 | 109147.098 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3633050 | 9.88603 | 79736.237 | 99.43 |
|
||
| ^3A1 | 2 | 0.4205624 | 11.44408 | 92302.771 | 99.27 |
|
||
| ^3A1 | 3 | 0.4692308 | 12.76842 | 102984.250 | 98.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 |
|
||
| ^1B1 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 |
|
||
| ^1B1 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 |
|
||
| ^3B1 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 |
|
||
| ^3B1 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 |
|
||
| ^1B2 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 |
|
||
| ^1B2 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 |
|
||
| ^3B2 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 |
|
||
| ^3B2 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6886951 | 18.74035 | 151151.108 | 96.88 |
|
||
| ^1A2 | 2 | 0.8171459 | 22.23567 | 179342.799 | 95.68 |
|
||
| ^1A2 | 3 | 1.0175466 | 27.68885 | 223325.653 | 95.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6744053 | 18.35150 | 148014.859 | 99.40 |
|
||
| ^3A2 | 2 | 0.8164795 | 22.21754 | 179196.528 | 98.51 |
|
||
| ^3A2 | 3 | 1.0129679 | 27.56426 | 222320.763 | 98.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -108.2687226793
|
||
2 ^1A1 -108.2088636961
|
||
3 ^1A1 -108.1640664045
|
||
1 ^3A1 -108.2980721476
|
||
2 ^3A1 -108.2408148051
|
||
3 ^3A1 -108.1921464085
|
||
1 ^1B1 -108.2780732159
|
||
2 ^1B1 -108.1523702729
|
||
3 ^1B1 -108.0723060826
|
||
1 ^3B1 -108.3005595114
|
||
2 ^3B1 -108.1554586654
|
||
3 ^3B1 -108.1236245427
|
||
1 ^1B2 -108.2780732159
|
||
2 ^1B2 -108.1523702729
|
||
3 ^1B2 -108.0723060826
|
||
1 ^3B2 -108.3005595114
|
||
2 ^3B2 -108.1554586654
|
||
3 ^3B2 -108.1236245427
|
||
1 ^1A2 -107.9726820512
|
||
2 ^1A2 -107.8442312541
|
||
3 ^1A2 -107.6438306248
|
||
1 ^3A2 -107.9869718543
|
||
2 ^3A2 -107.8448977166
|
||
3 ^3A2 -107.6484092401
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
Total RSTAR energy: -108.6613771796
|
||
Total CCSD energy: -108.6694422714
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3925852 | 10.68279 | 86162.482 | 96.32 |
|
||
| ^1A1 | 2 | 0.4508959 | 12.26950 | 98960.200 | 96.22 |
|
||
| ^1A1 | 3 | 0.5069659 | 13.79524 | 111266.144 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3635172 | 9.89181 | 79782.797 | 99.32 |
|
||
| ^3A1 | 2 | 0.4203768 | 11.43904 | 92262.052 | 99.11 |
|
||
| ^3A1 | 3 | 0.4746812 | 12.91673 | 104180.491 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 |
|
||
| ^1B1 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 |
|
||
| ^1B1 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 |
|
||
| ^3B1 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 |
|
||
| ^3B1 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 |
|
||
| ^1B2 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 |
|
||
| ^1B2 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 |
|
||
| ^3B2 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 |
|
||
| ^3B2 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6841191 | 18.61583 | 150146.780 | 95.24 |
|
||
| ^1A2 | 2 | 0.8198210 | 22.30847 | 179929.921 | 94.98 |
|
||
| ^1A2 | 3 | 1.0126559 | 27.55577 | 222252.270 | 75.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6707669 | 18.25250 | 147216.323 | 99.10 |
|
||
| ^3A2 | 2 | 0.8187673 | 22.27979 | 179698.639 | 98.38 |
|
||
| ^3A2 | 3 | 1.0160444 | 27.64797 | 222995.967 | 97.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -108.2768571152
|
||
2 ^1A1 -108.2185464187
|
||
3 ^1A1 -108.1624764122
|
||
1 ^3A1 -108.3059250986
|
||
2 ^3A1 -108.2490654292
|
||
3 ^3A1 -108.1947610230
|
||
1 ^1B1 -108.2875795932
|
||
2 ^1B1 -108.1517165047
|
||
3 ^1B1 -108.0815764886
|
||
1 ^3B1 -108.3099770063
|
||
2 ^3B1 -108.1560755971
|
||
3 ^3B1 -108.1325620622
|
||
1 ^1B2 -108.2875795932
|
||
2 ^1B2 -108.1517165047
|
||
3 ^1B2 -108.0815764886
|
||
1 ^3B2 -108.3099770063
|
||
2 ^3B2 -108.1560755971
|
||
3 ^3B2 -108.1325620622
|
||
1 ^1A2 -107.9853232000
|
||
2 ^1A2 -107.8496212221
|
||
3 ^1A2 -107.6567864099
|
||
1 ^3A2 -107.9986753426
|
||
2 ^3A2 -107.8506750200
|
||
3 ^3A2 -107.6533978783
|
||
|
||
|
||
Total SCF energy: -108.3264696244
|
||
Total RSTAR energy: -108.6694422714
|
||
Total CC3 energy: -108.6779725938
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3916473 | 10.65726 | 85956.643 | 95.46 |
|
||
| ^1A1 | 2 | 0.4496751 | 12.23628 | 98692.287 | 95.56 |
|
||
| ^1A1 | 3 | 0.5029424 | 13.68576 | 110383.107 | 94.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3639648 | 9.90399 | 79881.038 | 99.18 |
|
||
| ^3A1 | 2 | 0.4206573 | 11.44667 | 92323.616 | 98.90 |
|
||
| ^3A1 | 3 | 0.4729945 | 12.87084 | 103810.301 | 98.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 |
|
||
| ^1B1 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 |
|
||
| ^1B1 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 |
|
||
| ^3B1 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 |
|
||
| ^3B1 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 |
|
||
| ^1B2 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 |
|
||
| ^1B2 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 |
|
||
| ^3B2 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 |
|
||
| ^3B2 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6827408 | 18.57832 | 149844.279 | 94.05 |
|
||
| ^1A2 | 2 | 0.8158365 | 22.20004 | 179055.410 | 92.29 |
|
||
| ^1A2 | 3 | 0.9560099 | 26.01435 | 209819.923 | 9.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6707887 | 18.25309 | 147221.103 | 98.90 |
|
||
| ^3A2 | 2 | 0.8148681 | 22.17369 | 178842.878 | 97.47 |
|
||
| ^3A2 | 3 | 0.9816595 | 26.71231 | 215449.356 | 6.32 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -108.2863253072
|
||
2 ^1A1 -108.2282974445
|
||
3 ^1A1 -108.1750301495
|
||
1 ^3A1 -108.3140078001
|
||
2 ^3A1 -108.2573152449
|
||
3 ^3A1 -108.2049780545
|
||
1 ^1B1 -108.2967660208
|
||
2 ^1B1 -108.1636888600
|
||
3 ^1B1 -108.0911656470
|
||
1 ^3B1 -108.3181174708
|
||
2 ^3B1 -108.1675278663
|
||
3 ^3B1 -108.1416275019
|
||
1 ^1B2 -108.2967660208
|
||
2 ^1B2 -108.1636888600
|
||
3 ^1B2 -108.0911656470
|
||
1 ^3B2 -108.3181174708
|
||
2 ^3B2 -108.1675278663
|
||
3 ^3B2 -108.1416275019
|
||
1 ^1A2 -107.9952318147
|
||
2 ^1A2 -107.8621361116
|
||
3 ^1A2 -107.7219626747
|
||
1 ^3A2 -108.0071838876
|
||
2 ^3A2 -107.8631044747
|
||
3 ^3A2 -107.6963130883
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 33754.479 8494.761
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 16:49:27 2020
|
||
Host name : nazare013.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 9 hours 22 minutes 42 seconds
|
||
Total wall time used in DALTON: 2 hours 21 minutes 37 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 16:49:27 2020
|
||
Host name : nazare013.cluster
|