8383 lines
344 KiB
Plaintext
8383 lines
344 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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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
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
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,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
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,
|
||
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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
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)
|
||
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)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
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Date and time (Linux) : Thu Jan 16 08:20:28 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 3.100
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** 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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||
|
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Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 1.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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||
|
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Atomic type no. 2
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--------------------
|
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
|
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Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.08684119 Isotope 1
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||
1 : 0.00000000 0.00000000 -3.01315881 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.0131588108
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.640449 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.640449
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.636156 0.000000 1.000000 0.000000
|
||
IC 2.636156 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 191710.58 MHz ( 6.394777 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.483870967742 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.53685859 -3.90630466 -13.03002979
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
|
||
-0.320061 -0.222224 -0.179212 -0.021129
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -459.985738588 9.71D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003932
|
||
@ MULPOP H 0.04; Cl -0.04;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.037492522 2.01D-01 -5.18D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000231
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.041063813 5.74D-02 -3.57D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001046
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.041444935 1.36D-02 -3.81D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000820
|
||
@ MULPOP H 0.22; Cl -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.041479483 2.90D-03 -3.45D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000841
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.041480890 6.36D-04 -1.41D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000847
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.041480934 5.10D-05 -4.44D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000849
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.041480934 8.80D-06 -3.34D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000849
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.041480934 8.73D-07 -8.64D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.041480934295 8.73D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85944572 -10.57600135 -8.04429327 -1.06871727 -0.54689381
|
||
0.04896440 0.53609670 0.72284326 0.82117633 0.98692525
|
||
1.09736402 2.01480888 3.15730438
|
||
|
||
2 B1 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
|
||
|
||
|
||
3 B2 -8.04102088 -0.46468002 0.75182763 0.92864604 1.53691516
|
||
|
||
|
||
4 A2 0.98692525
|
||
|
||
E(LUMO) : 0.04896440 au (symmetry 1)
|
||
- E(HOMO) : -0.46468002 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.51364442 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.025 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.041480934295
|
||
@ Nuclear repulsion: 5.483870967742
|
||
@ Electronic energy: -465.525351902037
|
||
|
||
@ Final gradient norm: 0.000000872617
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0002 -0.0003 0.1576 0.5780 0.5304 1.9685
|
||
2 H :s -0.0000 -0.0005 0.0004 -0.0563 -0.0984 0.7132 -2.2948
|
||
3 H :pz 0.0000 0.0001 -0.0002 0.0158 0.0351 -0.0094 0.0419
|
||
4 Cl :s 1.0000 0.0000 0.0000 -0.0008 0.0005 0.0081 0.0016
|
||
5 Cl :s 0.0001 -1.0012 0.0043 -0.0074 -0.0030 0.0440 0.0051
|
||
6 Cl :s 0.0008 -0.0083 -0.0022 0.9518 -0.2042 -0.1533 0.0111
|
||
7 Cl :s 0.0002 -0.0017 0.0006 0.0109 -0.0625 -0.4061 0.2222
|
||
8 Cl :pz -0.0000 0.0048 1.0001 0.0020 0.0053 -0.0080 0.0028
|
||
9 Cl :pz 0.0000 0.0009 0.0001 -0.0288 -0.7327 0.5536 0.2107
|
||
10 Cl :pz -0.0000 -0.0009 -0.0011 0.0038 0.0338 0.3838 -0.2139
|
||
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
|
||
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0016 -0.0683
|
||
13 Cl :dzz -0.0003 0.0026 0.0002 0.0062 0.0353 0.0373 0.1863
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.0740 -0.3258 -0.0000 1.0485 0.3485 0.0574
|
||
2 H :s 0.0799 1.0943 0.0000 -0.5767 0.4296 -0.2704
|
||
3 H :pz -0.1072 0.1917 0.0000 -0.2575 1.1621 0.1020
|
||
4 Cl :s 0.1205 0.1419 0.0000 0.0555 0.0606 0.0073
|
||
5 Cl :s 0.7766 0.9143 0.0000 0.3652 0.3655 0.6673
|
||
6 Cl :s 1.8954 2.0933 0.0000 0.8778 0.5454 3.7489
|
||
7 Cl :s -2.7217 -3.3952 -0.0000 -1.2437 -1.5237 0.1560
|
||
8 Cl :pz 0.1313 -0.1318 -0.0000 -0.1024 -0.0134 0.0156
|
||
9 Cl :pz 1.2366 -1.1466 -0.0000 -0.8918 0.1659 0.1212
|
||
10 Cl :pz -1.4336 1.6809 0.0000 1.1267 0.5320 -0.2063
|
||
11 Cl :dxx 0.1815 0.0697 -0.5000 0.2717 0.2920 -1.0350
|
||
12 Cl :dyy 0.1815 0.0697 0.5000 0.2717 0.2920 -1.0350
|
||
13 Cl :dzz 0.1150 0.3801 0.0000 -0.3680 -0.2915 -1.0405
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px -0.0000 -0.0139 0.0656 -0.2708 0.9802
|
||
2 Cl :px 0.9999 0.0007 -0.1900 -0.0189 0.0302
|
||
3 Cl :px -0.0030 -0.9724 -1.8022 -0.1435 0.1927
|
||
4 Cl :px 0.0011 -0.0298 2.0431 0.2113 -0.3454
|
||
5 Cl :dxz -0.0002 0.0095 -0.0465 0.9315 0.3777
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py -0.0000 -0.0139 0.0656 -0.2708 0.9802
|
||
2 Cl :py 0.9999 0.0007 -0.1900 -0.0189 0.0302
|
||
3 Cl :py -0.0030 -0.9724 -1.8022 -0.1435 0.1927
|
||
4 Cl :py 0.0011 -0.0298 2.0431 0.2113 -0.3454
|
||
5 Cl :dyz -0.0002 0.0095 -0.0465 0.9315 0.3777
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:20:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2020005581920259
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2019887461294161
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2027889095721775
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2028874455074288
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2028804427403088
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2028806206601530
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2028809188912533
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2028809024390625
|
||
Iter. 8: Coupled cluster CC2 energy : -460.2028808870346666
|
||
Iter. 9: Coupled cluster CC2 energy : -460.2028808867431735
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.202880886743
|
||
Final 2-norm of the CC vector function: 1.03512719D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
|
||
Total MP2 energy: -460.2020005582
|
||
|
||
Total CC2 energy: -460.2028808867
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3826352562 10.4120349698
|
||
2 0.7127992660 19.3962546910
|
||
3 0.8015474852 21.8112165816
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.820245630504928
|
||
@@ 1 2 -459.490081620768308
|
||
@@ 1 3 -459.401333401569218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4120 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6636 %
|
||
|
||
Double Excitation Contribution : 2.3364 %
|
||
|
||
||T1||/||T2|| : 6.4653
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.038775 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.064993 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.033917 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.038921 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035040 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197650
|
||
|
||
Printed all double excitations greater than 0.030571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8819 %
|
||
|
||
Double Excitation Contribution : 10.1181 %
|
||
|
||
||T1||/||T2|| : 2.9805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.923204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.151722 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.107672 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.072418 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066994 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066994 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066994 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.189612
|
||
|
||
Printed all double excitations greater than 0.063618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7290 %
|
||
|
||
Double Excitation Contribution : 4.2710 %
|
||
|
||
||T1||/||T2|| : 4.7343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | -0.951919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.142899 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.044113 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.056987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9653
|
||
|
||
Printed all single excitations greater than 0.195682
|
||
|
||
Printed all double excitations greater than 0.041333
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2048549643 5.5743871421
|
||
2 0.6541984467 17.8016452816
|
||
3 0.7064076964 19.2223312360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.998025922398540
|
||
@@ 1 2 -459.548682440083212
|
||
@@ 1 3 -459.496473190327720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0931 % / 0.2708 %
|
||
|
||
||T1||/||T2|| : 16.5451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.977347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.016375 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.015217 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015190 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.015258 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.015258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.199636
|
||
|
||
|
||
Printed all double excitations greater than 0.012066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7264 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0991 % / 1.1744 %
|
||
|
||
||T1||/||T2|| : 8.8045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.916439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.040269 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.023120 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024046 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024046 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.028458 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.028458 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.028458 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.028458 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9200
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1348 % / 0.4176 %
|
||
|
||
||T1||/||T2|| : 13.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.975973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.017002 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019669 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.027501 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015028 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015528 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | 0.014997 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015528 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | 0.014997 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199447
|
||
|
||
|
||
Printed all double excitations greater than 0.014865
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1892036175 5.1484923306
|
||
2 0.6647660804 18.0892052238
|
||
3 0.8212083657 22.3462163568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.013677269209268
|
||
@@ 2 2 -459.538114806334079
|
||
@@ 2 3 -459.381672520993845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0601 %
|
||
|
||
Double Excitation Contribution : 3.9399 %
|
||
|
||
||T1||/||T2|| : 4.9378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.973073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.133228 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.043156 |
|
||
| 2 2 1 2 | 1 3 2 2 | 4 46 | 1489 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4243 %
|
||
|
||
Double Excitation Contribution : 5.5757 %
|
||
|
||
||T1||/||T2|| : 4.1152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.962847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.058608 |
|
||
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.047384 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.161265 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.067795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
Printed all double excitations greater than 0.047226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7457 %
|
||
|
||
Double Excitation Contribution : 2.2543 %
|
||
|
||
||T1||/||T2|| : 6.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.981510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.047200 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035358 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034647 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036005 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
Printed all double excitations greater than 0.030029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1672013122 4.5497791457
|
||
2 0.6530209383 17.7696036492
|
||
3 0.7852867078 21.3687383210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.035679574578296
|
||
@@ 2 2 -459.549859948444180
|
||
@@ 2 3 -459.417594178940362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.7709 %
|
||
|
||
||T1||/||T2|| : 10.2940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.985276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.055438 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.020738 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5317 % / 1.2337 %
|
||
|
||
||T1||/||T2|| : 7.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.059597 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.077169 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.031533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1516 % / 0.4932 %
|
||
|
||
||T1||/||T2|| : 12.4128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.976188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.029363 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.016356 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016724 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016348 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.016060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1892036175 5.1484923306
|
||
2 0.6647660804 18.0892052238
|
||
3 0.8212083657 22.3462163568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.013677269209268
|
||
@@ 3 2 -459.538114806334079
|
||
@@ 3 3 -459.381672520993845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0601 %
|
||
|
||
Double Excitation Contribution : 3.9399 %
|
||
|
||
||T1||/||T2|| : 4.9378
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.973073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.133228 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.043156 |
|
||
| 3 3 1 3 | 3 3 3 1 | 9 49 | 1593 | -0.039801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
Printed all double excitations greater than 0.039698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4243 %
|
||
|
||
Double Excitation Contribution : 5.5757 %
|
||
|
||
||T1||/||T2|| : 4.1152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.962847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.047384 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.058608 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.161265 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.067795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.194344
|
||
|
||
Printed all double excitations greater than 0.047226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7457 %
|
||
|
||
Double Excitation Contribution : 2.2543 %
|
||
|
||
||T1||/||T2|| : 6.5848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.981510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034647 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.047200 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035358 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036005 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197733
|
||
|
||
Printed all double excitations greater than 0.030029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1672013122 4.5497791457
|
||
2 0.6530209383 17.7696036492
|
||
3 0.7852867078 21.3687383210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.035679574578296
|
||
@@ 3 2 -459.549859948444180
|
||
@@ 3 3 -459.417594178940362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0651 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.7709 %
|
||
|
||
||T1||/||T2|| : 10.2940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.985276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.055438 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.020738 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.199063
|
||
|
||
|
||
Printed all double excitations greater than 0.019338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2346 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5317 % / 1.2337 %
|
||
|
||
||T1||/||T2|| : 7.4595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.059597 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.077169 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.031533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
|
||
Printed all single excitations greater than 0.198227
|
||
|
||
|
||
Printed all double excitations greater than 0.026574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3552 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1516 % / 0.4932 %
|
||
|
||
||T1||/||T2|| : 12.4128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.976188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016348 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.029363 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016724 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.016356 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016348 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199354
|
||
|
||
|
||
Printed all double excitations greater than 0.016060
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8499733560 23.1289515583
|
||
2 0.8509340361 23.1550929935
|
||
3 0.9607814235 26.1441924575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.352907530743096
|
||
@@ 4 2 -459.351946850647209
|
||
@@ 4 3 -459.242099463212355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4678 %
|
||
|
||
Double Excitation Contribution : 1.5322 %
|
||
|
||
||T1||/||T2|| : 8.0166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701430 |
|
||
| 3 2 | 1 2 | 9 | | -0.701430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.031230 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031230 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031230 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.198462
|
||
|
||
Printed all double excitations greater than 0.024756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3317 %
|
||
|
||
Double Excitation Contribution : 1.6683 %
|
||
|
||
||T1||/||T2|| : 7.6773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701010 |
|
||
| 3 2 | 1 2 | 9 | | 0.701010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031214 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031214 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.040449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198325
|
||
|
||
Printed all double excitations greater than 0.025832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1585 %
|
||
|
||
Double Excitation Contribution : 1.8415 %
|
||
|
||
||T1||/||T2|| : 7.3009
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.699661 |
|
||
| 3 2 | 2 2 | 10 | | -0.699661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.032997 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032997 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032997 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.032997 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.033754 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.033754 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.033754 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.033754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198150
|
||
|
||
Printed all double excitations greater than 0.027140
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8119122119 22.0932551429
|
||
2 0.8529949260 23.2111726615
|
||
3 0.9209285575 25.0597408076
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.390968674836870
|
||
@@ 4 2 -459.349885960706786
|
||
@@ 4 3 -459.281952329260889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6101 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0954 % / 0.2945 %
|
||
|
||
||T1||/||T2|| : 15.9829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.704194 |
|
||
| 3 2 | 1 2 | 9 | | 0.704194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014527 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199610
|
||
|
||
|
||
Printed all double excitations greater than 0.012489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2112 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0896 % / 0.3965 %
|
||
|
||
||T1||/||T2|| : 14.3078
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.705172 |
|
||
| 3 2 | 1 2 | 9 | | 0.705172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.020494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
|
||
Printed all single excitations greater than 0.199513
|
||
|
||
|
||
Printed all double excitations greater than 0.013944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.3432 %
|
||
|
||
||T1||/||T2|| : 15.1524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700041 |
|
||
| 3 2 | 2 2 | 10 | | 0.700041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015614 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.013651 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015614 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.013651 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | 0.016351 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | 0.014641 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.016351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.199566
|
||
|
||
|
||
Printed all double excitations greater than 0.013171
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2028808867431735
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2153243322617868
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2197281571272924
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2200125838074882
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2200178286623782
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2200001375831562
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2200022459341540
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2200020607268698
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2200020283571575
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2200020408717478
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2200020525660875
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2200020530122515
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.220002053012
|
||
Final 2-norm of the CC vector function: 1.25179762D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
|
||
Total RSTAR energy: -460.2028808867
|
||
|
||
Total CCSD energy: -460.2200020530
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3808555345 10.3636062789
|
||
2 0.6111281938 16.6296440832
|
||
3 0.7108208096 19.3424181557
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.839146518470557
|
||
@@ 1 2 -459.608873859204721
|
||
@@ 1 3 -459.509181243364935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2350 %
|
||
|
||
Double Excitation Contribution : 4.7650 %
|
||
|
||
||T1||/||T2|| : 4.4706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.962682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049642 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.135364 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.046271 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195177
|
||
|
||
Printed all double excitations greater than 0.043658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 57.8454 %
|
||
|
||
Double Excitation Contribution : 42.1546 %
|
||
|
||
||T1||/||T2|| : 1.1714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.722759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156862 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.346477 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.166142 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.266293 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.266293 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9146
|
||
|
||
Printed all single excitations greater than 0.152112
|
||
|
||
Printed all double excitations greater than 0.129853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.1798 %
|
||
|
||
Double Excitation Contribution : 87.8202 %
|
||
|
||
||T1||/||T2|| : 0.3724
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.195874 |
|
||
| 1 1 | 1 5 | 33 | | 0.159499 |
|
||
| 1 1 | 2 5 | 34 | | -0.180494 |
|
||
| 1 1 | 3 5 | 35 | | -0.069957 |
|
||
| 1 1 | 6 5 | 38 | | -0.136077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.487393 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.199520 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.487750 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.487750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.069799
|
||
|
||
Printed all double excitations greater than 0.187425
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2070069432 5.6329454669
|
||
2 0.6206764734 16.8894659874
|
||
3 0.7057770447 19.2051703306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.012995109762471
|
||
@@ 1 2 -459.599325579626282
|
||
@@ 1 3 -459.514225008284939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0954 % / 0.4087 %
|
||
|
||
||T1||/||T2|| : 14.0487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019516 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.019703 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015765 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.018667 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.018667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
|
||
Printed all single excitations greater than 0.199495
|
||
|
||
|
||
Printed all double excitations greater than 0.014200
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1035 % / 3.7455 %
|
||
|
||
||T1||/||T2|| : 4.9981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.927638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.088300 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.039979 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.048125 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051123 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051123 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.048125 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051123 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.196113
|
||
|
||
|
||
Printed all double excitations greater than 0.039238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1263 % / 0.8370 %
|
||
|
||
||T1||/||T2|| : 10.1394
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.974087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023422 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.050059 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199034
|
||
|
||
|
||
Printed all double excitations greater than 0.019630
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1799863866 4.8976787193
|
||
2 0.6331705513 17.2294471418
|
||
3 0.6694590281 18.2169068260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.040015666378622
|
||
@@ 2 2 -459.586831501714528
|
||
@@ 2 3 -459.550543024928174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0052 %
|
||
|
||
Double Excitation Contribution : 8.9948 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.946143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.236639 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.065694 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.064478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6597 %
|
||
|
||
Double Excitation Contribution : 73.3403 %
|
||
|
||
||T1||/||T2|| : 0.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.249905 |
|
||
| 1 2 | 2 2 | 25 | | -0.435912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.789286 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.214056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.103266
|
||
|
||
Printed all double excitations greater than 0.171278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.7490 %
|
||
|
||
Double Excitation Contribution : 38.2510 %
|
||
|
||
||T1||/||T2|| : 1.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.772125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.570193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.157161
|
||
|
||
Printed all double excitations greater than 0.123695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1625835451 4.4241233130
|
||
2 0.5878356226 15.9958209798
|
||
3 0.6525388019 17.7564840494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.057418507873535
|
||
@@ 2 2 -459.632166430379414
|
||
@@ 2 3 -459.567463251150627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 1.7834 %
|
||
|
||
||T1||/||T2|| : 7.1793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.979771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.102307 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.032999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
|
||
Printed all double excitations greater than 0.027592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.2243 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7669 % / 71.0088 %
|
||
|
||
||T1||/||T2|| : 0.6116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.352677 |
|
||
| 1 2 | 2 2 | 25 | | -0.295976 |
|
||
| 1 2 | 6 2 | 29 | | -0.212945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.796482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.104354
|
||
|
||
|
||
Printed all double excitations greater than 0.170617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 3.8682 %
|
||
|
||
||T1||/||T2|| : 4.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.958927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.149295 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.078798 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.044094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
|
||
Printed all double excitations greater than 0.040271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1799863866 4.8976787193
|
||
2 0.6331705513 17.2294471418
|
||
3 0.6694590281 18.2169068260
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.040015666378622
|
||
@@ 3 2 -459.586831501714528
|
||
@@ 3 3 -459.550543024928174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0052 %
|
||
|
||
Double Excitation Contribution : 8.9948 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.946143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.064478 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.236639 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.065694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059983
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.6597 %
|
||
|
||
Double Excitation Contribution : 73.3403 %
|
||
|
||
||T1||/||T2|| : 0.6029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.249905 |
|
||
| 1 3 | 2 2 | 27 | | -0.435912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.789286 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.214056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.103266
|
||
|
||
Printed all double excitations greater than 0.171278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.7490 %
|
||
|
||
Double Excitation Contribution : 38.2510 %
|
||
|
||
||T1||/||T2|| : 1.2706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.772125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.570193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
Printed all single excitations greater than 0.157161
|
||
|
||
Printed all double excitations greater than 0.123695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1625835451 4.4241233130
|
||
2 0.5878356226 15.9958209798
|
||
3 0.6525388019 17.7564840494
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.057418507873535
|
||
@@ 3 2 -459.632166430379414
|
||
@@ 3 3 -459.567463251150627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4241 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1199 % / 1.7834 %
|
||
|
||
||T1||/||T2|| : 7.1793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.979771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.102307 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.032999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.198088
|
||
|
||
|
||
Printed all double excitations greater than 0.027592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.2243 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7669 % / 71.0088 %
|
||
|
||
||T1||/||T2|| : 0.6116
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.352677 |
|
||
| 1 3 | 2 2 | 27 | | -0.295976 |
|
||
| 1 3 | 6 2 | 31 | | -0.212945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.796482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9443
|
||
|
||
|
||
Printed all single excitations greater than 0.104354
|
||
|
||
|
||
Printed all double excitations greater than 0.170617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 3.8682 %
|
||
|
||
||T1||/||T2|| : 4.8646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.958927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.149295 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.078798 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.044094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
|
||
Printed all double excitations greater than 0.040271
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6588586637 17.9284562370
|
||
2 0.8417787706 22.9059655459
|
||
3 0.8451307900 22.9971786335
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.561143389348047
|
||
@@ 4 2 -459.378223282437034
|
||
@@ 4 3 -459.374871263042508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4791 %
|
||
|
||
Double Excitation Contribution : 99.5209 %
|
||
|
||
||T1||/||T2|| : 0.0694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.039111 |
|
||
| 2 3 | 2 2 | 16 | | -0.029356 |
|
||
| 3 2 | 1 2 | 9 | | -0.039111 |
|
||
| 3 2 | 2 2 | 10 | | -0.029356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.952012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.013844
|
||
|
||
Printed all double excitations greater than 0.199520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7609 %
|
||
|
||
Double Excitation Contribution : 3.2391 %
|
||
|
||
||T1||/||T2|| : 5.4656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695522 |
|
||
| 3 2 | 1 2 | 9 | | -0.695522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039386 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039386 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039386 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196734
|
||
|
||
Printed all double excitations greater than 0.035995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9972 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7959 %
|
||
|
||
Double Excitation Contribution : 3.2041 %
|
||
|
||
||T1||/||T2|| : 5.4964
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.695437 |
|
||
| 3 2 | 1 2 | 9 | | 0.695437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037712 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037712 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.044144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
Printed all single excitations greater than 0.196770
|
||
|
||
Printed all double excitations greater than 0.035800
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6033966617 16.4192583931
|
||
2 0.8065730328 21.9479686882
|
||
3 0.8445312901 22.9808654109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.616605391290818
|
||
@@ 4 2 -459.413429020236890
|
||
@@ 4 3 -459.375470762960731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2677 % / 98.4391 %
|
||
|
||
||T1||/||T2|| : 0.1145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.063884 |
|
||
| 2 3 | 2 2 | 16 | | 0.048791 |
|
||
| 3 2 | 1 2 | 9 | | -0.063884 |
|
||
| 3 2 | 2 2 | 10 | | -0.048791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.946514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.022743
|
||
|
||
|
||
Printed all double excitations greater than 0.198703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1003 % / 0.6260 %
|
||
|
||
||T1||/||T2|| : 11.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703306 |
|
||
| 3 2 | 1 2 | 9 | | 0.703306 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018909 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.017045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9809 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1275 % / 0.8390 %
|
||
|
||
||T1||/||T2|| : 10.1228
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703490 |
|
||
| 3 2 | 1 2 | 9 | | 0.703490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013878 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005459 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.012953 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007260 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005459 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006134 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007260 |
|
||
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.004119 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006134 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.012953 |
|
||
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | 0.004119 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.009404 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007589 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005097 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011699 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009074 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.006021 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011699 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.004496 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004250 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.012809 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005082 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007043 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009388 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006530 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.006021 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011699 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.009404 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.004496 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.012809 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007043 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.007589 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005097 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004250 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005082 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009388 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006530 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011699 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009074 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004920 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009034 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006699 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006452 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016950 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.018827 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.009014 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.005221 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004920 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.005371 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004920 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.010158 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004671 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009075 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004887 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.009014 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004358 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004671 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.009606 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009034 |
|
||
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004015 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009034 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.015603 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005221 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004587 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009075 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005367 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.009606 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008666 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006699 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006699 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004920 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009034 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006699 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016950 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006452 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.005371 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.005268 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004887 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005794 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004015 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006952 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006515 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015362 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004703 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005731 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.006021 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015362 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016438 |
|
||
| 4 1 1 1 | 1 6 2 4 | 2 30 | (-) 1584 | -0.004068 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.015065 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004214 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.004929 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004703 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005738 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007712 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007179 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004130 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004130 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015362 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004703 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007431 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004014 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.005225 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004840 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007431 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.004014 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005731 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.006021 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015362 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.015065 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004214 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.004929 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004703 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016438 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004840 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.005225 |
|
||
| 3 3 2 3 | 3 2 1 1 | 8 48 | (-) 1896 | 0.004068 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007712 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004130 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005738 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007179 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
|
||
Printed all single excitations greater than 0.199031
|
||
|
||
|
||
Printed all double excitations greater than 0.003932
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2200020530122515
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2229718338938937
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2232563761070878
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2234193076292854
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2234302443208094
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2234275893194990
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2234266781622409
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2234264692942247
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2234264668862238
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.223426466886
|
||
Final 2-norm of the CC vector function: 1.23030700D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
|
||
Total RSTAR energy: -460.2200020530
|
||
|
||
Total CC3 energy: -460.2234264669
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2705
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.710821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3764079619 10.2425816697
|
||
2 0.5647636366 15.3680003028
|
||
3 0.6594086520 17.9434221813
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.847018505033930
|
||
@@ 1 2 -459.658662830304991
|
||
@@ 1 3 -459.564017814873978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4323 %
|
||
|
||
Double Excitation Contribution : 5.5677 %
|
||
|
||
||T1||/||T2|| : 4.1183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.958899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057206 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154860 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048729 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194353
|
||
|
||
Printed all double excitations greater than 0.047192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3713 %
|
||
|
||
Double Excitation Contribution : 66.6287 %
|
||
|
||
||T1||/||T2|| : 0.7077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.536689 |
|
||
| 1 1 | 1 5 | 33 | | 0.136042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375142 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.434344 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.434344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9081
|
||
|
||
Printed all single excitations greater than 0.115536
|
||
|
||
Printed all double excitations greater than 0.163253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.2845 %
|
||
|
||
Double Excitation Contribution : 72.7155 %
|
||
|
||
||T1||/||T2|| : 0.6126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.432824 |
|
||
| 1 1 | 1 5 | 33 | | 0.211455 |
|
||
| 1 1 | 2 5 | 34 | | -0.109472 |
|
||
| 1 1 | 6 5 | 38 | | -0.133579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.510202 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.213193 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.399799 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.399799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.104469
|
||
|
||
Printed all double excitations greater than 0.170547
|
||
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= 0.659409
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376552 10.246502
|
||
2 0.566152 15.405775
|
||
3 0.660511 17.973425
|
||
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= 0.660511
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376549 10.246428
|
||
2 0.566129 15.405148
|
||
3 0.660491 17.972880
|
||
|
||
Converged root to diff. 0.000020 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.562935275880420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4495 %
|
||
|
||
Double Excitation Contribution : 5.5505 %
|
||
|
||
||T1||/||T2|| : 4.1251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.958982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057012 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.154468 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048698 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194370
|
||
|
||
Printed all double excitations greater than 0.047119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.9468 %
|
||
|
||
Double Excitation Contribution : 66.0532 %
|
||
|
||
||T1||/||T2|| : 0.7169
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.541578 |
|
||
| 1 1 | 1 5 | 33 | | 0.136450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.375726 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.430324 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.430324 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9074
|
||
|
||
Printed all single excitations greater than 0.116528
|
||
|
||
Printed all double excitations greater than 0.162546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9598 %
|
||
|
||
Double Excitation Contribution : 73.0402 %
|
||
|
||
||T1||/||T2|| : 0.6075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.429777 |
|
||
| 1 1 | 1 5 | 33 | | 0.210080 |
|
||
| 1 1 | 2 5 | 34 | | -0.110164 |
|
||
| 1 1 | 6 5 | 38 | | -0.133337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.508163 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.212594 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.402954 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.402954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9418
|
||
|
||
Printed all single excitations greater than 0.103846
|
||
|
||
Printed all double excitations greater than 0.170927
|
||
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= 0.566129
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376797 10.253172
|
||
2 0.568470 15.468856
|
||
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= 0.568470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376792 10.253030
|
||
2 0.568430 15.467779
|
||
|
||
Converged root to diff. 0.000040 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.654996048264479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4785 %
|
||
|
||
Double Excitation Contribution : 5.5215 %
|
||
|
||
||T1||/||T2|| : 4.1366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.959119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056663 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.153816 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048640 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194400
|
||
|
||
Printed all double excitations greater than 0.046996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9426 %
|
||
|
||
Double Excitation Contribution : 65.0574 %
|
||
|
||
||T1||/||T2|| : 0.7329
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.549946 |
|
||
| 1 1 | 1 5 | 33 | | 0.137111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.376701 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423339 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9064
|
||
|
||
Printed all single excitations greater than 0.118224
|
||
|
||
Printed all double excitations greater than 0.161316
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377248 10.265449
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377248
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377247 10.265426
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.846178997813752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5329 %
|
||
|
||
Double Excitation Contribution : 5.4671 %
|
||
|
||
||T1||/||T2|| : 4.1583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.959378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.056113 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.152532 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.048525 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.047709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
Printed all single excitations greater than 0.194456
|
||
|
||
Printed all double excitations greater than 0.046764
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.705777
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2074447310 5.6448582774
|
||
2 0.6156514828 16.7527290377
|
||
3 0.7045340241 19.1713460179
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.015981735891387
|
||
@@ 1 2 -459.607774984093794
|
||
@@ 1 3 -459.518892442817560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0992 % / 0.4422 %
|
||
|
||
||T1||/||T2|| : 13.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 4.5645 %
|
||
|
||
||T1||/||T2|| : 4.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.924347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
|
||
Printed all double excitations greater than 0.043301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 0.9613 %
|
||
|
||
||T1||/||T2|| : 9.4704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026157 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021002
|
||
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= 0.704534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207445 5.644866
|
||
2 0.615651 16.752716
|
||
3 0.704535 19.171362
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.518891847692146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0992 % / 0.4422 %
|
||
|
||
||T1||/||T2|| : 13.5544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976686 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021645 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020897 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016193 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019271 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1230 % / 4.5645 %
|
||
|
||
||T1||/||T2|| : 4.5093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.924347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.103579 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044649 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049901 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056466 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056466 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049901 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056466 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056466 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.195256
|
||
|
||
|
||
Printed all double excitations greater than 0.043301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1413 % / 0.9613 %
|
||
|
||
||T1||/||T2|| : 9.4704
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026158 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.056293 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021002
|
||
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= 0.615651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207492 5.646136
|
||
2 0.615912 16.759819
|
||
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= 0.615912
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207492 5.646134
|
||
2 0.615912 16.759821
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.607514341544857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4599 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0990 % / 0.4411 %
|
||
|
||
||T1||/||T2|| : 13.5700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976685 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021563 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020861 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016180 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019253 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
|
||
Printed all single excitations greater than 0.199459
|
||
|
||
|
||
Printed all double excitations greater than 0.014699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1222 % / 4.5301 %
|
||
|
||
||T1||/||T2|| : 4.5271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.924464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.102880 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044468 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.049849 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056282 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056282 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.049849 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056282 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207492
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207684 5.651372
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.207684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.207684 5.651371
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.015742389061359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4649 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0985 % / 0.4367 %
|
||
|
||
||T1||/||T2|| : 13.6333
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 33 | | 0.976671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.021246 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.020711 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016124 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019184 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199464
|
||
|
||
|
||
Printed all double excitations greater than 0.014631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1740488233 4.7361094025
|
||
2 0.5844134478 15.9026988642
|
||
3 0.6568536262 17.8738963929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.049377643573052
|
||
@@ 2 2 -459.639013019134950
|
||
@@ 2 3 -459.566572840660683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7816 %
|
||
|
||
Double Excitation Contribution : 11.2184 %
|
||
|
||
||T1||/||T2|| : 2.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.934012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274393 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071178 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188448
|
||
|
||
Printed all double excitations greater than 0.066988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3086 %
|
||
|
||
Double Excitation Contribution : 88.6914 %
|
||
|
||
||T1||/||T2|| : 0.3571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.273872 |
|
||
| 1 2 | 2 2 | 25 | | -0.156989 |
|
||
| 1 2 | 6 2 | 29 | | -0.103085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.067256
|
||
|
||
Printed all double excitations greater than 0.188352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3151 %
|
||
|
||
Double Excitation Contribution : 14.6849 %
|
||
|
||
||T1||/||T2|| : 2.4103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.917006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.236629 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082616 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198893 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.184732
|
||
|
||
Printed all double excitations greater than 0.076642
|
||
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= 0.656854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174085 4.737090
|
||
2 0.584693 15.910303
|
||
3 0.656894 17.874991
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.566532609203648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7952 %
|
||
|
||
Double Excitation Contribution : 11.2048 %
|
||
|
||
||T1||/||T2|| : 2.8151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.934088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.274167 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071152 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188462
|
||
|
||
Printed all double excitations greater than 0.066947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3282 %
|
||
|
||
Double Excitation Contribution : 88.6718 %
|
||
|
||
||T1||/||T2|| : 0.3574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.273775 |
|
||
| 1 2 | 2 2 | 25 | | -0.157757 |
|
||
| 1 2 | 6 2 | 29 | | -0.103114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.067315
|
||
|
||
Printed all double excitations greater than 0.188331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2872 %
|
||
|
||
Double Excitation Contribution : 14.7128 %
|
||
|
||
||T1||/||T2|| : 2.4077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.916864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.237669 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.082532 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198389 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.103155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.184702
|
||
|
||
Printed all double excitations greater than 0.076714
|
||
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= 0.584693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174286 4.742562
|
||
2 0.586237 15.952323
|
||
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= 0.586237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174282 4.742455
|
||
2 0.586205 15.951447
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.637221572140561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8688 %
|
||
|
||
Double Excitation Contribution : 11.1312 %
|
||
|
||
||T1||/||T2|| : 2.8256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.934493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.272958 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.071012 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.068167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188541
|
||
|
||
Printed all double excitations greater than 0.066727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4411 %
|
||
|
||
Double Excitation Contribution : 88.5589 %
|
||
|
||
||T1||/||T2|| : 0.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.273273 |
|
||
| 1 2 | 2 2 | 25 | | -0.161970 |
|
||
| 1 2 | 6 2 | 29 | | -0.103319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.893489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.067649
|
||
|
||
Printed all double excitations greater than 0.188211
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175282 4.769668
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175280 4.769612
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.048146457689086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2120 %
|
||
|
||
Double Excitation Contribution : 10.7880 %
|
||
|
||
||T1||/||T2|| : 2.8757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.936381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.267276 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.070339 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.067718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.188904
|
||
|
||
Printed all double excitations greater than 0.065690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1584599320 4.3119140916
|
||
2 0.5333995971 14.5145413754
|
||
3 0.6462190748 17.5845155289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.064966534882444
|
||
@@ 2 2 -459.690026869738972
|
||
@@ 2 3 -459.577207392061268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1290 % / 2.2485 %
|
||
|
||
||T1||/||T2|| : 6.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120224 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197608
|
||
|
||
|
||
Printed all double excitations greater than 0.030838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9747 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6099 % / 75.4154 %
|
||
|
||
||T1||/||T2|| : 0.5461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.394206 |
|
||
| 1 2 | 2 2 | 25 | | -0.146337 |
|
||
| 1 2 | 6 2 | 29 | | -0.202937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.095864
|
||
|
||
|
||
Printed all double excitations greater than 0.175528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 2.9744 %
|
||
|
||
||T1||/||T2|| : 5.3149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.964002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080865 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054958 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113301 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036981
|
||
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= 0.646219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158470 4.312175
|
||
2 0.533548 14.518570
|
||
3 0.646231 17.584851
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.577195068042329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1290 % / 2.2471 %
|
||
|
||
||T1||/||T2|| : 6.4098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.120168 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197610
|
||
|
||
|
||
Printed all double excitations greater than 0.030829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9767 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6106 % / 75.4128 %
|
||
|
||
||T1||/||T2|| : 0.5462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.394110 |
|
||
| 1 2 | 2 2 | 25 | | -0.146595 |
|
||
| 1 2 | 6 2 | 29 | | -0.202972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.830636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.095868
|
||
|
||
|
||
Printed all double excitations greater than 0.175526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4437 % / 2.9742 %
|
||
|
||
||T1||/||T2|| : 5.3158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.964015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.080981 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.054885 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.113225 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.196552
|
||
|
||
|
||
Printed all double excitations greater than 0.036975
|
||
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= 0.533548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158702 4.318494
|
||
2 0.536049 14.586638
|
||
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= 0.536049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158699 4.318413
|
||
2 0.536000 14.585294
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.687426750133284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 2.2221 %
|
||
|
||
||T1||/||T2|| : 6.4454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.119241 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197635
|
||
|
||
|
||
Printed all double excitations greater than 0.030663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0278 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6211 % / 75.3511 %
|
||
|
||
||T1||/||T2|| : 0.5470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.392625 |
|
||
| 1 2 | 2 2 | 25 | | -0.151125 |
|
||
| 1 2 | 6 2 | 29 | | -0.203761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.829798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.095974
|
||
|
||
|
||
Printed all double excitations greater than 0.175468
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159371 4.336713
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159371 4.336706
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.064055458005271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 2.1550 %
|
||
|
||
||T1||/||T2|| : 6.5437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.116723 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197705
|
||
|
||
|
||
Printed all double excitations greater than 0.030213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.669459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1740488233 4.7361094025
|
||
2 0.5844134478 15.9026988642
|
||
3 0.6568536262 17.8738963929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.049377643573052
|
||
@@ 3 2 -459.639013019134893
|
||
@@ 3 3 -459.566572840660683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7816 %
|
||
|
||
Double Excitation Contribution : 11.2184 %
|
||
|
||
||T1||/||T2|| : 2.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.934012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068270 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274393 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188448
|
||
|
||
Printed all double excitations greater than 0.066988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3086 %
|
||
|
||
Double Excitation Contribution : 88.6914 %
|
||
|
||
||T1||/||T2|| : 0.3571
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.273872 |
|
||
| 1 3 | 2 2 | 27 | | -0.156989 |
|
||
| 1 3 | 6 2 | 31 | | -0.103085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.067256
|
||
|
||
Printed all double excitations greater than 0.188352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3151 %
|
||
|
||
Double Excitation Contribution : 14.6849 %
|
||
|
||
||T1||/||T2|| : 2.4103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.917006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.236629 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082616 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198893 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.184732
|
||
|
||
Printed all double excitations greater than 0.076642
|
||
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= 0.656854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174085 4.737090
|
||
2 0.584693 15.910303
|
||
3 0.656894 17.874991
|
||
|
||
Converged root to diff. -0.000040 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.566532609203648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7952 %
|
||
|
||
Double Excitation Contribution : 11.2048 %
|
||
|
||
||T1||/||T2|| : 2.8151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.934088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068255 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.274167 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188462
|
||
|
||
Printed all double excitations greater than 0.066947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.3282 %
|
||
|
||
Double Excitation Contribution : 88.6718 %
|
||
|
||
||T1||/||T2|| : 0.3574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.273775 |
|
||
| 1 3 | 2 2 | 27 | | -0.157757 |
|
||
| 1 3 | 6 2 | 31 | | -0.103114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.067315
|
||
|
||
Printed all double excitations greater than 0.188331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2872 %
|
||
|
||
Double Excitation Contribution : 14.7128 %
|
||
|
||
||T1||/||T2|| : 2.4077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.916864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.237669 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.082532 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198389 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.103155 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.184702
|
||
|
||
Printed all double excitations greater than 0.076714
|
||
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= 0.584693
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174286 4.742562
|
||
2 0.586237 15.952323
|
||
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= 0.586237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174282 4.742455
|
||
2 0.586205 15.951447
|
||
|
||
Converged root to diff. 0.000032 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.637221572140561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8688 %
|
||
|
||
Double Excitation Contribution : 11.1312 %
|
||
|
||
||T1||/||T2|| : 2.8256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.934493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.068167 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.272958 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.071012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.188541
|
||
|
||
Printed all double excitations greater than 0.066727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.4411 %
|
||
|
||
Double Excitation Contribution : 88.5589 %
|
||
|
||
||T1||/||T2|| : 0.3594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.273273 |
|
||
| 1 3 | 2 2 | 27 | | -0.161970 |
|
||
| 1 3 | 6 2 | 31 | | -0.103319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.893489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.067649
|
||
|
||
Printed all double excitations greater than 0.188211
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175282 4.769668
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175280 4.769612
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.048146457689086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2120 %
|
||
|
||
Double Excitation Contribution : 10.7880 %
|
||
|
||
||T1||/||T2|| : 2.8757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.936381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.067718 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.267276 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.070339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.188904
|
||
|
||
Printed all double excitations greater than 0.065690
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652539
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1584599320 4.3119140916
|
||
2 0.5333995971 14.5145413754
|
||
3 0.6462190748 17.5845155289
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.064966534882444
|
||
@@ 3 2 -459.690026869738972
|
||
@@ 3 3 -459.577207392061268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3119 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1290 % / 2.2485 %
|
||
|
||
||T1||/||T2|| : 6.4079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120224 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197608
|
||
|
||
|
||
Printed all double excitations greater than 0.030838
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9747 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6099 % / 75.4154 %
|
||
|
||
||T1||/||T2|| : 0.5461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.394206 |
|
||
| 1 3 | 2 2 | 27 | | -0.146337 |
|
||
| 1 3 | 6 2 | 31 | | -0.202937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.095864
|
||
|
||
|
||
Printed all double excitations greater than 0.175528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4447 % / 2.9744 %
|
||
|
||
||T1||/||T2|| : 5.3149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.964002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080865 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054958 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113301 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.196551
|
||
|
||
|
||
Printed all double excitations greater than 0.036981
|
||
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= 0.646219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158470 4.312175
|
||
2 0.533548 14.518570
|
||
3 0.646231 17.584851
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.577195068042329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3122 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6239 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1290 % / 2.2471 %
|
||
|
||
||T1||/||T2|| : 6.4098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.120168 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035935 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197610
|
||
|
||
|
||
Printed all double excitations greater than 0.030829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.9767 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6106 % / 75.4128 %
|
||
|
||
||T1||/||T2|| : 0.5462
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.394110 |
|
||
| 1 3 | 2 2 | 27 | | -0.146595 |
|
||
| 1 3 | 6 2 | 31 | | -0.202972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.830636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9529
|
||
|
||
|
||
Printed all single excitations greater than 0.095868
|
||
|
||
|
||
Printed all double excitations greater than 0.175526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4437 % / 2.9742 %
|
||
|
||
||T1||/||T2|| : 5.3158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.964015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.080981 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.054885 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.113225 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.196552
|
||
|
||
|
||
Printed all double excitations greater than 0.036975
|
||
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= 0.533548
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158702 4.318494
|
||
2 0.536049 14.586638
|
||
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= 0.536049
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158699 4.318413
|
||
2 0.536000 14.585294
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.687426750133284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6495 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1284 % / 2.2221 %
|
||
|
||
||T1||/||T2|| : 6.4454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.119241 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
|
||
Printed all single excitations greater than 0.197635
|
||
|
||
|
||
Printed all double excitations greater than 0.030663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 23.0278 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6211 % / 75.3511 %
|
||
|
||
||T1||/||T2|| : 0.5470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.392625 |
|
||
| 1 3 | 2 2 | 27 | | -0.151125 |
|
||
| 1 3 | 6 2 | 31 | | -0.203761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.829798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9524
|
||
|
||
|
||
Printed all single excitations greater than 0.095974
|
||
|
||
|
||
Printed all double excitations greater than 0.175468
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159371 4.336713
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159371 4.336706
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.064055458005271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7179 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1270 % / 2.1550 %
|
||
|
||
||T1||/||T2|| : 6.5437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.116723 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.197705
|
||
|
||
|
||
Printed all double excitations greater than 0.030213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.845131
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5551229610 15.1056641768
|
||
2 0.8392744155 22.8378185780
|
||
3 0.8423879124 22.9225411370
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.668303505841322
|
||
@@ 4 2 -459.384152051377328
|
||
@@ 4 3 -459.381038554526924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1712 %
|
||
|
||
Double Excitation Contribution : 99.8288 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.019354 |
|
||
| 2 3 | 2 2 | 16 | | -0.021887 |
|
||
| 3 2 | 1 2 | 9 | | -0.019354 |
|
||
| 3 2 | 2 2 | 10 | | -0.021887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.008275
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4790 %
|
||
|
||
Double Excitation Contribution : 3.5210 %
|
||
|
||
||T1||/||T2|| : 5.2346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694522 |
|
||
| 3 2 | 1 2 | 9 | | -0.694522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196447
|
||
|
||
Printed all double excitations greater than 0.037529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5476 %
|
||
|
||
Double Excitation Contribution : 3.4524 %
|
||
|
||
||T1||/||T2|| : 5.2882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694621 |
|
||
| 3 2 | 1 2 | 9 | | 0.694621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196517
|
||
|
||
Printed all double excitations greater than 0.037161
|
||
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= 0.842388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555277 15.109855
|
||
2 0.839277 22.837883
|
||
3 0.842391 22.922622
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.381035565067009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1714 %
|
||
|
||
Double Excitation Contribution : 99.8286 %
|
||
|
||
||T1||/||T2|| : 0.0414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.019377 |
|
||
| 2 3 | 2 2 | 16 | | -0.021890 |
|
||
| 3 2 | 1 2 | 9 | | -0.019377 |
|
||
| 3 2 | 2 2 | 10 | | -0.021890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.008280
|
||
|
||
Printed all double excitations greater than 0.199829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4790 %
|
||
|
||
Double Excitation Contribution : 3.5210 %
|
||
|
||
||T1||/||T2|| : 5.2346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694522 |
|
||
| 3 2 | 1 2 | 9 | | -0.694522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196447
|
||
|
||
Printed all double excitations greater than 0.037529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5476 %
|
||
|
||
Double Excitation Contribution : 3.4524 %
|
||
|
||
||T1||/||T2|| : 5.2882
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694621 |
|
||
| 3 2 | 1 2 | 9 | | 0.694621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038379 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.196517
|
||
|
||
Printed all double excitations greater than 0.037161
|
||
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= 0.839277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.555451 15.114586
|
||
2 0.839279 22.837956
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.384146990724730
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1716 %
|
||
|
||
Double Excitation Contribution : 99.8284 %
|
||
|
||
||T1||/||T2|| : 0.0415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.019393 |
|
||
| 2 3 | 2 2 | 16 | | -0.021899 |
|
||
| 3 2 | 1 2 | 9 | | -0.019393 |
|
||
| 3 2 | 2 2 | 10 | | -0.021899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.966926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.008285
|
||
|
||
Printed all double excitations greater than 0.199828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4790 %
|
||
|
||
Double Excitation Contribution : 3.5210 %
|
||
|
||
||T1||/||T2|| : 5.2346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694522 |
|
||
| 3 2 | 1 2 | 9 | | -0.694522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039992 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039992 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039992 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039992 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.196447
|
||
|
||
Printed all double excitations greater than 0.037529
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.555451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.569019 15.483807
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.569019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568459 15.468549
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.568459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.568482 15.469185
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.654944367305575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1938 %
|
||
|
||
Double Excitation Contribution : 99.8062 %
|
||
|
||
||T1||/||T2|| : 0.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.021354 |
|
||
| 2 3 | 2 2 | 16 | | -0.022593 |
|
||
| 3 2 | 1 2 | 9 | | -0.021354 |
|
||
| 3 2 | 2 2 | 10 | | -0.022593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.964844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.008804
|
||
|
||
Printed all double excitations greater than 0.199806
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.844531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4986471526 13.5688792533
|
||
2 0.8039351935 21.8761894298
|
||
3 0.8418538053 22.9080073451
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.724779314334626
|
||
@@ 4 2 -459.419491273401945
|
||
@@ 4 3 -459.381572661570431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5689 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4591 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1967 % / 99.3442 %
|
||
|
||
||T1||/||T2|| : 0.0679
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.031820 |
|
||
| 2 3 | 2 2 | 16 | | 0.035782 |
|
||
| 3 2 | 1 2 | 9 | | -0.031820 |
|
||
| 3 2 | 2 2 | 10 | | -0.035782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965174 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.013551
|
||
|
||
|
||
Printed all double excitations greater than 0.199540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.7079 %
|
||
|
||
||T1||/||T2|| : 11.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703025 |
|
||
| 3 2 | 1 2 | 9 | | 0.703025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9307 %
|
||
|
||
||T1||/||T2|| : 9.4386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703055 |
|
||
| 3 2 | 1 2 | 9 | | 0.703055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010115 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016574 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007177 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010115 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016574 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007177 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013127 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006912 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007625 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008172 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019158 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006912 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007625 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009222 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008172 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006059 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007421 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007421 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.004214
|
||
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= 0.841854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.498803 13.573110
|
||
2 0.803937 21.876238
|
||
3 0.841856 22.908062
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.381570653467577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 99.3435 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.031856 |
|
||
| 2 3 | 2 2 | 16 | | 0.035793 |
|
||
| 3 2 | 1 2 | 9 | | -0.031856 |
|
||
| 3 2 | 2 2 | 10 | | -0.035793 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.965150 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.013560
|
||
|
||
|
||
Printed all double excitations greater than 0.199540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1872 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1049 % / 0.7079 %
|
||
|
||
||T1||/||T2|| : 11.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703025 |
|
||
| 3 2 | 1 2 | 9 | | 0.703025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019222 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1793 % / 0.9307 %
|
||
|
||
||T1||/||T2|| : 9.4385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.703055 |
|
||
| 3 2 | 1 2 | 9 | | 0.703055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.013846 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005538 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013206 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007559 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005538 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006200 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007559 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006200 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013206 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.010114 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.008029 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.005122 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.011758 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | -0.009181 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005919 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.011758 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.005206 |
|
||
| 1 2 3 1 | 1 2 2 4 | 26 11 | (-) 356 | 0.004340 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.016573 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004733 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | 0.005511 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007178 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.009570 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.006623 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005919 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.011758 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.010114 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | 0.005206 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | 0.016573 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.007178 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.008029 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004733 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005122 |
|
||
| 3 1 1 2 | 2 5 4 2 | 11 28 | (-) 902 | 0.004340 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.005511 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.009570 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.006623 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | -0.011758 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | -0.009181 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.008998 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006581 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006427 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.017004 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.013134 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.006909 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.013397 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.007624 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.008169 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.019159 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.006909 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004900 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.010437 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.005673 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.013397 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004766 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004900 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010450 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.008998 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.008998 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.020859 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.007624 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.005875 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.010437 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.005304 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010450 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.009221 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006581 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006581 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.008998 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006581 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.017004 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006427 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.008169 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.006060 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.005673 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.005994 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006914 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006192 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.015691 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.004819 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005798 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.005919 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | 0.015691 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016595 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017240 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.004325 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005133 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | -0.004819 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | 0.005944 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.007422 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.004394 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.007750 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.004363 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | 0.004217 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.015691 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.004819 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.007555 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.006350 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | 0.004909 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.007555 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | -0.005798 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.005919 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | 0.015691 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.017240 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | 0.004325 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | -0.005133 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | -0.004819 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016595 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | -0.004909 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.006350 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007422 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | -0.004217 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | -0.005944 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.004394 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.007750 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.004363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9992
|
||
|
||
|
||
Printed all single excitations greater than 0.198887
|
||
|
||
|
||
Printed all double excitations greater than 0.004214
|
||
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= 0.803937
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500952 13.631608
|
||
2 0.803975 21.877278
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.419451282983573
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4686 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 99.3331 %
|
||
|
||
||T1||/||T2|| : 0.0686
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.032333 |
|
||
| 2 3 | 2 2 | 16 | | 0.035988 |
|
||
| 3 2 | 1 2 | 9 | | -0.032333 |
|
||
| 3 2 | 2 2 | 10 | | -0.035988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.964762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.013691
|
||
|
||
|
||
Printed all double excitations greater than 0.199531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1880 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1048 % / 0.7072 %
|
||
|
||
||T1||/||T2|| : 11.0523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703028 |
|
||
| 3 2 | 1 2 | 9 | | 0.703028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019216 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199186
|
||
|
||
|
||
Printed all double excitations greater than 0.018022
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.515211 14.019605
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.515211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514637 14.003976
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514660 14.004607
|
||
|
||
Converged root to diff. -0.000023 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.708766630533773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0046 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5338 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2070 % / 99.2592 %
|
||
|
||
||T1||/||T2|| : 0.0733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.035822 |
|
||
| 2 3 | 2 2 | 16 | | 0.037193 |
|
||
| 3 2 | 1 2 | 9 | | -0.035822 |
|
||
| 3 2 | 2 2 | 10 | | -0.037193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.962314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
|
||
Printed all single excitations greater than 0.014613
|
||
|
||
|
||
Printed all double excitations greater than 0.199465
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
Total MP2 energy: -460.2020005582
|
||
Total CC2 energy: -460.2028808867
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3826353 | 10.41203 | 83978.731 | 97.66 |
|
||
| ^1A1 | 2 | 0.7127993 | 19.39625 | 156441.355 | 89.88 |
|
||
| ^1A1 | 3 | 0.8015475 | 21.81122 | 175919.337 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2048550 | 5.57439 | 44960.467 | 99.64 |
|
||
| ^3A1 | 2 | 0.6541984 | 17.80165 | 143579.962 | 98.73 |
|
||
| ^3A1 | 3 | 0.7064077 | 19.22233 | 155038.567 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 |
|
||
| ^1B1 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 |
|
||
| ^1B1 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 |
|
||
| ^3B1 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 |
|
||
| ^3B1 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1892036 | 5.14849 | 41525.394 | 96.06 |
|
||
| ^1B2 | 2 | 0.6647661 | 18.08921 | 145899.289 | 94.42 |
|
||
| ^1B2 | 3 | 0.8212084 | 22.34622 | 180234.402 | 97.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1672013 | 4.54978 | 36696.446 | 99.07 |
|
||
| ^3B2 | 2 | 0.6530209 | 17.76960 | 143321.528 | 98.23 |
|
||
| ^3B2 | 3 | 0.7852867 | 21.36874 | 172350.509 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8499734 | 23.12895 | 186547.587 | 98.47 |
|
||
| ^1A2 | 2 | 0.8509340 | 23.15509 | 186758.432 | 98.33 |
|
||
| ^1A2 | 3 | 0.9607814 | 26.14419 | 210867.147 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8119122 | 22.09326 | 178194.132 | 99.61 |
|
||
| ^3A2 | 2 | 0.8529949 | 23.21117 | 187210.745 | 99.51 |
|
||
| ^3A2 | 3 | 0.9209286 | 25.05974 | 202120.454 | 99.57 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8202456305
|
||
2 ^1A1 -459.4900816208
|
||
3 ^1A1 -459.4013334016
|
||
1 ^3A1 -459.9980259224
|
||
2 ^3A1 -459.5486824401
|
||
3 ^3A1 -459.4964731903
|
||
1 ^1B1 -460.0136772692
|
||
2 ^1B1 -459.5381148063
|
||
3 ^1B1 -459.3816725210
|
||
1 ^3B1 -460.0356795746
|
||
2 ^3B1 -459.5498599484
|
||
3 ^3B1 -459.4175941789
|
||
1 ^1B2 -460.0136772692
|
||
2 ^1B2 -459.5381148063
|
||
3 ^1B2 -459.3816725210
|
||
1 ^3B2 -460.0356795746
|
||
2 ^3B2 -459.5498599484
|
||
3 ^3B2 -459.4175941789
|
||
1 ^1A2 -459.3529075307
|
||
2 ^1A2 -459.3519468506
|
||
3 ^1A2 -459.2420994632
|
||
1 ^3A2 -459.3909686748
|
||
2 ^3A2 -459.3498859607
|
||
3 ^3A2 -459.2819523293
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
Total RSTAR energy: -460.2028808867
|
||
Total CCSD energy: -460.2200020530
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3808555 | 10.36361 | 83588.127 | 95.23 |
|
||
| ^1A1 | 2 | 0.6111282 | 16.62964 | 134127.134 | 57.85 |
|
||
| ^1A1 | 3 | 0.7108208 | 19.34242 | 156007.134 | 12.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2070069 | 5.63295 | 45432.772 | 99.50 |
|
||
| ^3A1 | 2 | 0.6206765 | 16.88947 | 136222.739 | 96.15 |
|
||
| ^3A1 | 3 | 0.7057770 | 19.20517 | 154900.155 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 |
|
||
| ^1B1 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 |
|
||
| ^1B1 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 |
|
||
| ^3B1 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 |
|
||
| ^3B1 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1799864 | 4.89768 | 39502.445 | 91.01 |
|
||
| ^1B2 | 2 | 0.6331706 | 17.22945 | 138964.872 | 26.66 |
|
||
| ^1B2 | 3 | 0.6694590 | 18.21691 | 146929.272 | 61.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1625835 | 4.42412 | 35682.963 | 98.10 |
|
||
| ^3B2 | 2 | 0.5878356 | 15.99582 | 129015.005 | 27.22 |
|
||
| ^3B2 | 3 | 0.6525388 | 17.75648 | 143215.712 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6588587 | 17.92846 | 144602.761 | 0.48 |
|
||
| ^1A2 | 2 | 0.8417788 | 22.90597 | 184749.084 | 96.76 |
|
||
| ^1A2 | 3 | 0.8451308 | 22.99718 | 185484.767 | 96.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6033967 | 16.41926 | 132430.259 | 1.29 |
|
||
| ^3A2 | 2 | 0.8065730 | 21.94797 | 177022.317 | 99.27 |
|
||
| ^3A2 | 3 | 0.8445313 | 22.98087 | 185353.192 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8391465185
|
||
2 ^1A1 -459.6088738592
|
||
3 ^1A1 -459.5091812434
|
||
1 ^3A1 -460.0129951098
|
||
2 ^3A1 -459.5993255796
|
||
3 ^3A1 -459.5142250083
|
||
1 ^1B1 -460.0400156664
|
||
2 ^1B1 -459.5868315017
|
||
3 ^1B1 -459.5505430249
|
||
1 ^3B1 -460.0574185079
|
||
2 ^3B1 -459.6321664304
|
||
3 ^3B1 -459.5674632512
|
||
1 ^1B2 -460.0400156664
|
||
2 ^1B2 -459.5868315017
|
||
3 ^1B2 -459.5505430249
|
||
1 ^3B2 -460.0574185079
|
||
2 ^3B2 -459.6321664304
|
||
3 ^3B2 -459.5674632512
|
||
1 ^1A2 -459.5611433893
|
||
2 ^1A2 -459.3782232824
|
||
3 ^1A2 -459.3748712630
|
||
1 ^3A2 -459.6166053913
|
||
2 ^3A2 -459.4134290202
|
||
3 ^3A2 -459.3754707630
|
||
|
||
|
||
Total SCF energy: -460.0414809343
|
||
Total RSTAR energy: -460.2200020530
|
||
Total CC3 energy: -460.2234264669
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3772475 | 10.26543 | 82796.248 | 94.53 |
|
||
| ^1A1 | 2 | 0.5684304 | 15.46778 | 124756.055 | 34.94 |
|
||
| ^1A1 | 3 | 0.6604912 | 17.97288 | 144961.059 | 26.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2076841 | 5.65137 | 45581.386 | 99.46 |
|
||
| ^3A1 | 2 | 0.6159121 | 16.75982 | 135177.085 | 95.35 |
|
||
| ^3A1 | 3 | 0.7045346 | 19.17136 | 154627.474 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 |
|
||
| ^1B1 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 |
|
||
| ^1B1 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 |
|
||
| ^3B1 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 |
|
||
| ^3B1 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1752800 | 4.76961 | 38469.515 | 89.21 |
|
||
| ^1B2 | 2 | 0.5862049 | 15.95145 | 128657.102 | 11.44 |
|
||
| ^1B2 | 3 | 0.6568939 | 17.87499 | 144171.536 | 85.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1593710 | 4.33671 | 34977.893 | 97.72 |
|
||
| ^3B2 | 2 | 0.5359997 | 14.58529 | 117638.339 | 23.03 |
|
||
| ^3B2 | 3 | 0.6462314 | 17.58485 | 141831.397 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5684821 | 15.46918 | 124767.398 | 0.19 |
|
||
| ^1A2 | 2 | 0.8392795 | 22.83796 | 184200.552 | 96.48 |
|
||
| ^1A2 | 3 | 0.8423909 | 22.92262 | 184883.431 | 96.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5146598 | 14.00461 | 112954.777 | 0.53 |
|
||
| ^3A2 | 2 | 0.8039752 | 21.87728 | 176452.155 | 99.19 |
|
||
| ^3A2 | 3 | 0.8418558 | 22.90806 | 184765.993 | 98.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8461789978
|
||
2 ^1A1 -459.6549960483
|
||
3 ^1A1 -459.5629352759
|
||
1 ^3A1 -460.0157423891
|
||
2 ^3A1 -459.6075143415
|
||
3 ^3A1 -459.5188918477
|
||
1 ^1B1 -460.0481464577
|
||
2 ^1B1 -459.6372215721
|
||
3 ^1B1 -459.5665326092
|
||
1 ^3B1 -460.0640554580
|
||
2 ^3B1 -459.6874267501
|
||
3 ^3B1 -459.5771950680
|
||
1 ^1B2 -460.0481464577
|
||
2 ^1B2 -459.6372215721
|
||
3 ^1B2 -459.5665326092
|
||
1 ^3B2 -460.0640554580
|
||
2 ^3B2 -459.6874267501
|
||
3 ^3B2 -459.5771950680
|
||
1 ^1A2 -459.6549443673
|
||
2 ^1A2 -459.3841469907
|
||
3 ^1A2 -459.3810355651
|
||
1 ^3A2 -459.7087666305
|
||
2 ^3A2 -459.4194512830
|
||
3 ^3A2 -459.3815706535
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 407.567 124.553
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:22:32 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 minutes 48 seconds
|
||
Total wall time used in DALTON: 2 minutes 5 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:22:32 2020
|
||
Host name : nazare094.cluster
|