8782 lines
378 KiB
Plaintext
8782 lines
378 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
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)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
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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Date and time (Linux) : Sat Jan 18 07:26:54 2020
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Host name : nazare101
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* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
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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
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
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||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
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||
*CC INP
|
||
.CC2
|
||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
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||
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BASIS
|
||
cc-pVQZ
|
||
CO/Scan
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Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 1.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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****************************************************************************
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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: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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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-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
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||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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3 : 0.00000000 0.00000000 -0.18840597 Isotope 1
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||
1 : 0.00000000 0.00000000 1.31159403 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
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||
|
||
Reflection in the yz-plane
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||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1884059732
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.555237 0.000000 1.000000 0.000000
|
||
IC 0.555237 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 910204.79 MHz ( 30.361164 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.74637611 1.89709871 6.32804016
|
||
|
||
|
||
Time used in DERHAM is 0.11 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 2.37 seconds
|
||
Total CPU time used in HERMIT: 2.68 seconds
|
||
Total wall time used in HERMIT: 0.69 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: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.557602 -0.520909 -0.156203 -0.069286
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare101
|
||
|
||
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 4
|
||
@ 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 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.89 seconds
|
||
WALL time used in FORMSUP is 0.32 seconds
|
||
@ 1 -7.68521570793 1.21D+00 -7.69D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.861617
|
||
@ MULPOP Li 0.57; H -0.57;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.73163145359 2.09D-01 -4.64D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.898703
|
||
@ MULPOP Li 0.22; H -0.22;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.73770951663 6.51D-02 -6.08D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.902869
|
||
@ MULPOP Li 0.22; H -0.22;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.73924440832 2.43D-02 -1.53D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.904220
|
||
@ MULPOP Li 0.25; H -0.25;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.73961324312 5.25D-03 -3.69D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.904723
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.73963504539 7.35D-04 -2.18D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.904783
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.73963541306 8.44D-05 -3.68D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.904802
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.73963541532 1.12D-05 -2.26D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.904802
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.73963541535 1.63D-06 -3.53D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.904802
|
||
@ MULPOP Li 0.27; H -0.27;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -7.73963541535 3.96D-07 -8.92D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -7.739635415354 3.96D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.48342957 -0.31145200 0.00120642 0.04898936 0.05877679
|
||
0.14716197 0.17212800 0.18201422 0.18789971 0.35718648
|
||
0.39168753 0.44574812 0.46307227 0.46948630 0.50967759
|
||
0.69008312 0.80638833 0.93327580 1.00310071 1.02122769
|
||
1.15147943 1.23114035
|
||
|
||
2 B1 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
|
||
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
|
||
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
|
||
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
|
||
|
||
3 B2 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
|
||
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
|
||
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
|
||
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
|
||
|
||
4 A2 0.17212800 0.46307227 0.50967759 1.00310071 1.23114035
|
||
1.25512496 1.33114059 1.97827942 3.12014697 6.35690994
|
||
8.90130983
|
||
|
||
E(LUMO) : 0.00120642 au (symmetry 1)
|
||
- E(HOMO) : -0.31145200 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31265842 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.379 0.445
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.739635415354
|
||
@ Nuclear repulsion: 2.000000000000
|
||
@ Electronic energy: -9.739635415354
|
||
|
||
@ Final gradient norm: 0.000000395681
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare101
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9900 0.0092 0.0050 -0.0134 0.0423 0.0025 -0.0000
|
||
2 Li :s 0.0034 0.3979 0.0539 0.0247 -0.0190 -0.0796 -0.0000
|
||
3 Li :s 0.0225 -0.0143 12.6212 -14.3566 38.7734 -41.6354 -0.0000
|
||
4 Li :s 0.0291 0.3826 -20.4667 34.8873 -60.8725 76.8569 0.0000
|
||
5 Li :s -0.0009 0.0103 2.7216 -3.9663 5.6102 -4.8814 -0.0000
|
||
6 Li :pz 0.0082 0.1667 -0.0514 0.0278 0.0562 -0.0082 -0.0000
|
||
7 Li :pz -0.0041 0.0725 -0.0860 2.5635 0.8946 6.2449 0.0000
|
||
8 Li :pz -0.0005 0.0516 0.2142 1.4836 1.9138 0.9373 -0.0000
|
||
9 Li :pz 0.0000 0.0019 -0.5626 -1.3687 -1.0583 -0.6194 -0.0000
|
||
10 Li :dxx -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 -0.4126
|
||
11 Li :dyy -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 0.4126
|
||
12 Li :dzz 0.0011 0.0088 -0.0661 0.1133 -0.2024 0.4990 0.0000
|
||
13 Li :dxx -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 1.8477
|
||
14 Li :dyy -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 -1.8477
|
||
15 Li :dzz -0.0057 0.0063 0.3165 -0.4464 1.0292 -1.8495 -0.0000
|
||
16 Li :dxx -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 -0.9122
|
||
17 Li :dyy -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 0.9122
|
||
18 Li :dzz -0.0052 -0.0280 2.4555 -3.5206 7.1466 -10.4276 -0.0000
|
||
19 Li :fxxz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 -0.0144
|
||
20 Li :fyyz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 0.0144
|
||
21 Li :fzzz 0.0005 0.0098 0.0160 -0.0694 0.0269 -0.2676 -0.0000
|
||
22 Li :fxxz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 0.0412
|
||
23 Li :fyyz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 -0.0412
|
||
24 Li :fzzz -0.0002 0.0044 0.0821 -0.1109 0.1671 -1.0414 -0.0000
|
||
25 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 -0.1405
|
||
26 Li :g500 0.0009 -0.0002 -0.0145 -0.0019 -0.0225 0.1147 -0.0000
|
||
27 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 -0.1409
|
||
28 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 0.1405
|
||
29 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 0.1409
|
||
30 Li :g500 -0.0002 -0.0001 -0.0096 0.0225 -0.0418 0.0557 0.0000
|
||
31 H :s 0.1776 0.9109 -0.1347 0.1341 0.1582 -0.1478 0.0000
|
||
32 H :s -0.0372 -0.0291 0.0588 -0.0183 0.1045 -0.3590 -0.0000
|
||
33 H :s -0.0833 -0.1403 0.2200 -1.5183 -0.0400 -6.0816 -0.0000
|
||
34 H :s -0.0434 -0.0494 -2.0080 -3.6483 -6.3688 9.5638 0.0000
|
||
35 H :pz -0.0150 -0.0045 0.0121 -0.0413 0.0067 -0.1514 -0.0000
|
||
36 H :pz 0.0313 -0.0012 -0.0441 0.1609 -0.0368 0.6233 0.0000
|
||
37 H :pz 0.0008 -0.0189 -0.0714 0.1986 -0.1322 0.9388 0.0000
|
||
41 H :dxx -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 0.0015
|
||
42 H :dyy -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 -0.0015
|
||
43 H :dzz -0.0040 0.0021 0.0100 -0.0089 0.0217 -0.0669 -0.0000
|
||
44 H :fxxz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 0.0002
|
||
45 H :fyyz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 -0.0002
|
||
46 H :fzzz -0.0037 -0.0016 0.0041 -0.0145 0.0025 -0.0535 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0779 -0.0305 -0.0254 -0.1433 -0.0484
|
||
2 Li :s 0.2805 -0.0921 -0.2161 -0.3886 0.0757
|
||
3 Li :s 45.4506 -49.4015 83.8839 2.5015 -31.2570
|
||
4 Li :s -85.0130 48.8326-131.6201 -42.7980 48.3962
|
||
5 Li :s 5.7632 -2.3433 5.4391 2.7132 -2.5776
|
||
6 Li :pz -0.0305 0.1012 -0.0143 -0.0649 -0.0471
|
||
7 Li :pz -0.1979 -4.3836 -14.1176 -1.0893 -8.5017
|
||
8 Li :pz -0.7699 -5.5360 2.4569 -4.0955 -0.4829
|
||
9 Li :pz 0.1136 1.3895 -0.1293 0.6140 0.2461
|
||
10 Li :dxx 0.0780 0.0668 0.6099 -0.0863 -0.2845
|
||
11 Li :dyy 0.0780 0.0668 0.6099 -0.0863 -0.2845
|
||
12 Li :dzz -0.0258 0.5590 -2.6179 2.2364 -0.4706
|
||
13 Li :dxx -0.6026 -0.6608 4.5162 -0.9589 4.3216
|
||
14 Li :dyy -0.6026 -0.6608 4.5162 -0.9589 4.3216
|
||
15 Li :dzz 0.5231 -2.5402 10.0124 -8.7455 0.7677
|
||
16 Li :dxx 10.0373 -5.9617 17.4073 4.5650 -6.1251
|
||
17 Li :dyy 10.0373 -5.9617 17.4073 4.5650 -6.1251
|
||
18 Li :dzz 8.6937 -7.9467 20.0869 3.2286 -4.3860
|
||
19 Li :fxxz -0.0608 -0.1002 1.2280 -0.2143 0.5325
|
||
20 Li :fyyz -0.0608 -0.1002 1.2280 -0.2143 0.5325
|
||
21 Li :fzzz 0.0051 0.0114 0.6257 0.0391 0.2567
|
||
22 Li :fxxz -0.2593 -0.2299 3.0770 -1.2856 1.3243
|
||
23 Li :fyyz -0.2593 -0.2299 3.0770 -1.2856 1.3243
|
||
24 Li :fzzz -0.2947 -0.5908 3.4380 -1.3969 1.4226
|
||
25 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
|
||
26 Li :g500 0.0928 0.0460 0.0597 -0.0558 -0.3721
|
||
27 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
|
||
28 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
|
||
29 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
|
||
30 Li :g500 -0.0255 0.1212 -0.5502 0.6434 -0.0114
|
||
31 H :s 0.0403 0.2278 -0.2208 -0.2807 -0.3351
|
||
32 H :s -0.0378 -0.2778 0.7007 0.2710 0.3573
|
||
33 H :s -1.2808 0.0267 19.4021 -7.6874 8.5435
|
||
34 H :s 7.0903 27.2138 -48.4039 39.2229 -11.6706
|
||
35 H :pz -0.0011 0.0180 0.2702 0.0977 0.1614
|
||
36 H :pz 0.0121 -0.0640 -1.1708 -0.3053 -0.6568
|
||
37 H :pz 0.0117 0.1811 -2.6915 0.3994 -0.9298
|
||
41 H :dxx -0.0014 -0.0569 0.0487 0.0672 0.0259
|
||
42 H :dyy -0.0014 -0.0569 0.0487 0.0672 0.0259
|
||
43 H :dzz 0.0107 -0.0361 0.1238 0.0820 0.0374
|
||
44 H :fxxz -0.0000 0.0087 0.0898 0.0384 0.0547
|
||
45 H :fyyz -0.0000 0.0087 0.0898 0.0384 0.0547
|
||
46 H :fzzz -0.0007 0.0071 0.0938 0.0361 0.0580
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
|
||
2 Li :px -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
|
||
3 Li :px -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
|
||
4 Li :px 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
|
||
5 Li :dxz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 -0.0000 -1.2279
|
||
6 Li :dxz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
|
||
7 Li :dxz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
|
||
8 Li :fxxx 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
|
||
9 Li :fxyy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
|
||
10 Li :fxzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 -0.0000 -0.2810
|
||
11 Li :fxxx 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
|
||
12 Li :fxyy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
|
||
13 Li :fxzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
|
||
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
|
||
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
|
||
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 -0.0000 -0.3624
|
||
17 H :px 0.0088 0.0127 -0.0075 0.0304 -0.3164 0.0000 -0.3665
|
||
18 H :px -0.0295 -0.0585 0.0169 -0.0938 1.1859 -0.0000 1.4134
|
||
19 H :px 0.3281 0.6503 0.4774 1.8101 -1.2302 0.0000 -0.0327
|
||
21 H :dxz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
|
||
22 H :fxxx 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
|
||
23 H :fxyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
|
||
24 H :fxzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 0.0000 -0.1358
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3050 0.0435 -0.1717
|
||
2 Li :px 7.4190 -4.5666 9.0625
|
||
3 Li :px 2.8001 -0.2804 0.8119
|
||
4 Li :px -0.7103 0.0474 -0.1717
|
||
5 Li :dxz 1.9940 -4.2621 2.4400
|
||
6 Li :dxz -1.8839 12.7369 -0.9030
|
||
7 Li :dxz 0.1518 -1.5130 -0.0004
|
||
8 Li :fxxx -0.3087 0.2377 -0.6198
|
||
9 Li :fxyy -0.3087 0.2377 -0.6198
|
||
10 Li :fxzz 0.6975 -0.2421 1.0555
|
||
11 Li :fxxx -1.1329 0.4197 -0.8119
|
||
12 Li :fxyy -1.1329 0.4197 -0.8119
|
||
13 Li :fxzz -1.2067 0.3449 -1.0543
|
||
14 Li :g500 0.2078 -1.2200 -0.1100
|
||
15 Li :g500 0.2078 -1.2200 -0.1100
|
||
16 Li :g500 0.4607 -1.4048 0.7177
|
||
17 H :px -0.0409 0.1885 0.6254
|
||
18 H :px 0.1837 -0.7755 -2.3782
|
||
19 H :px -4.3124 2.9284 -4.7943
|
||
20 H :dxz -0.0201 -0.0007 0.0010
|
||
21 H :dxz 0.1819 -0.0237 0.1146
|
||
22 H :fxxx -0.0167 0.0692 0.2296
|
||
23 H :fxyy -0.0167 0.0692 0.2296
|
||
24 H :fxzz -0.0179 0.0704 0.2236
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
|
||
2 Li :py -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
|
||
3 Li :py -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
|
||
4 Li :py 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
|
||
5 Li :dyz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 0.0000 -1.2279
|
||
6 Li :dyz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
|
||
7 Li :dyz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
|
||
8 Li :fxxy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
|
||
9 Li :fyyy 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
|
||
10 Li :fyzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 0.0000 -0.2810
|
||
11 Li :fxxy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
|
||
12 Li :fyyy 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
|
||
13 Li :fyzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
|
||
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
|
||
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
|
||
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 0.0000 -0.3624
|
||
17 H :py 0.0088 0.0127 -0.0075 0.0304 -0.3164 -0.0000 -0.3665
|
||
18 H :py -0.0295 -0.0585 0.0169 -0.0938 1.1859 0.0000 1.4134
|
||
19 H :py 0.3281 0.6503 0.4774 1.8101 -1.2302 -0.0000 -0.0327
|
||
21 H :dyz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
|
||
22 H :fxxy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
|
||
23 H :fyyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
|
||
24 H :fyzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 -0.0000 -0.1358
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3050 0.0435 -0.1717
|
||
2 Li :py 7.4190 -4.5666 9.0625
|
||
3 Li :py 2.8001 -0.2804 0.8119
|
||
4 Li :py -0.7103 0.0474 -0.1717
|
||
5 Li :dyz 1.9940 -4.2621 2.4400
|
||
6 Li :dyz -1.8839 12.7369 -0.9030
|
||
7 Li :dyz 0.1518 -1.5130 -0.0004
|
||
8 Li :fxxy -0.3087 0.2377 -0.6198
|
||
9 Li :fyyy -0.3087 0.2377 -0.6198
|
||
10 Li :fyzz 0.6975 -0.2421 1.0555
|
||
11 Li :fxxy -1.1329 0.4197 -0.8119
|
||
12 Li :fyyy -1.1329 0.4197 -0.8119
|
||
13 Li :fyzz -1.2067 0.3449 -1.0543
|
||
14 Li :g500 0.2078 -1.2200 -0.1100
|
||
15 Li :g500 0.2078 -1.2200 -0.1100
|
||
16 Li :g500 0.4607 -1.4048 0.7177
|
||
17 H :py -0.0409 0.1885 0.6254
|
||
18 H :py 0.1837 -0.7755 -2.3782
|
||
19 H :py -4.3124 2.9284 -4.7943
|
||
20 H :dyz -0.0201 -0.0007 0.0010
|
||
21 H :dyz 0.1819 -0.0237 0.1146
|
||
22 H :fxxy -0.0167 0.0692 0.2296
|
||
23 H :fyyy -0.0167 0.0692 0.2296
|
||
24 H :fyzz -0.0179 0.0704 0.2236
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8252 -1.6040 -0.9815 3.0646 0.1296 0.0000 0.3668
|
||
2 Li :dxy 3.6955 7.5644 4.3378 -11.4974 0.2084 0.0000 -0.6729
|
||
3 Li :dxy -1.8243 -1.5939 -0.8587 1.4367 -0.0169 0.0000 0.0788
|
||
4 Li :fxyz -0.0287 0.2396 -0.4462 -0.1774 0.1712 0.0000 1.7438
|
||
5 Li :fxyz 0.0825 -0.7009 1.1380 0.0940 -0.0070 -0.0000 -1.0706
|
||
6 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 0.2887 0.0534
|
||
7 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 -0.2887 0.0534
|
||
8 Li :g500 -0.2819 -0.5445 -0.3767 1.0653 0.6754 -0.0000 0.0916
|
||
9 H :dxy -0.0008 0.0074 -0.0122 -0.0017 0.0368 0.0000 0.0341
|
||
10 H :dxy 0.0029 -0.0531 0.0948 0.0344 -0.2634 0.0000 -0.2369
|
||
11 H :fxyz 0.0003 0.0038 -0.0062 -0.0075 -0.0043 -0.0000 0.0123
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.7944 -0.8939 0.0531
|
||
2 Li :dxy 9.9685 -0.7374 1.9157
|
||
3 Li :dxy -0.9615 0.0543 -0.1784
|
||
4 Li :fxyz 0.0144 -1.1491 0.1297
|
||
5 Li :fxyz -0.0049 0.4620 -0.0950
|
||
6 Li :g500 -1.1023 0.1503 -0.2141
|
||
7 Li :g500 -1.1023 0.1503 -0.2141
|
||
8 Li :g500 -1.1029 -0.1876 -0.2654
|
||
9 H :dxy 0.0052 -0.1643 -0.0982
|
||
10 H :dxy -0.0553 1.8244 -0.1062
|
||
11 H :fxyz 0.0161 -0.0187 1.0455
|
||
|
||
Total CPU time used in SIRIUS : 1.47 seconds
|
||
Total wall time used in SIRIUS : 0.47 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
||
Host name : nazare101
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4834
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.7706521462567517
|
||
Iter. 1: Coupled cluster CC2 energy : -7.7706500895662725
|
||
Iter. 2: Coupled cluster CC2 energy : -7.7707109528946416
|
||
Iter. 3: Coupled cluster CC2 energy : -7.7707130814986680
|
||
Iter. 4: Coupled cluster CC2 energy : -7.7707120188243897
|
||
Iter. 5: Coupled cluster CC2 energy : -7.7707124913521852
|
||
Iter. 6: Coupled cluster CC2 energy : -7.7707125157370438
|
||
Iter. 7: Coupled cluster CC2 energy : -7.7707125026670436
|
||
Iter. 8: Coupled cluster CC2 energy : -7.7707125039149467
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.770712503915
|
||
Final 2-norm of the CC vector function: 2.48795653D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
|
||
Total MP2 energy: -7.7706521463
|
||
|
||
Total CC2 energy: -7.7707125039
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1346856929 3.6649841369
|
||
2 0.2314454337 6.2979506195
|
||
3 0.2441929581 6.6448284049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.636026811022568
|
||
@@ 1 2 -7.539267070234708
|
||
@@ 1 3 -7.526519545788823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6349 %
|
||
|
||
Double Excitation Contribution : 3.3651 %
|
||
|
||
||T1||/||T2|| : 5.3588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.798045 |
|
||
| 1 1 | 3 1 | 3 | | -0.514438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.057668 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.041851 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.074127 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061179 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.055581 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.046517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9597
|
||
|
||
Printed all single excitations greater than 0.196606
|
||
|
||
Printed all double excitations greater than 0.036689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3551 %
|
||
|
||
Double Excitation Contribution : 4.6449 %
|
||
|
||
||T1||/||T2|| : 4.5309
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.249918 |
|
||
| 1 1 | 2 1 | 2 | | 0.845573 |
|
||
| 1 1 | 3 1 | 3 | | -0.298899 |
|
||
| 1 1 | 6 1 | 6 | | 0.227261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.086799 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.062979 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.084356 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.076854 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.064376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.195300
|
||
|
||
Printed all double excitations greater than 0.043104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6448 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8183 %
|
||
|
||
Double Excitation Contribution : 4.1817 %
|
||
|
||
||T1||/||T2|| : 4.7868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.505754 |
|
||
| 1 1 | 2 1 | 2 | | 0.408201 |
|
||
| 1 1 | 3 1 | 3 | | 0.670469 |
|
||
| 1 1 | 7 1 | 7 | | 0.249403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.053846 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.056165 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.045889 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.067512 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.045512 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.059792 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.061137 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.044361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195774
|
||
|
||
Printed all double excitations greater than 0.040899
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1142354981 3.1085060294
|
||
2 0.2139889089 5.8229344173
|
||
3 0.2399620983 6.5297008533
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.656477005806677
|
||
@@ 1 2 -7.556723594995772
|
||
@@ 1 3 -7.530750405593563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5373 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4627 %
|
||
|
||
||T1||/||T2|| : 14.6673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.755628 |
|
||
| 1 1 | 3 1 | 3 | | -0.526743 |
|
||
| 1 1 | 7 1 | 7 | | -0.260782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.016833 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026286 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.019964 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.014882 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.021433 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.015923 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.014525 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.015003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.199537
|
||
|
||
|
||
Printed all double excitations greater than 0.013604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2176 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7824 %
|
||
|
||
||T1||/||T2|| : 11.2613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.823226 |
|
||
| 1 1 | 4 1 | 4 | | -0.327003 |
|
||
| 1 1 | 6 1 | 6 | | 0.231804 |
|
||
| 1 1 | 7 1 | 7 | | 0.266984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037147 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.018820 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.024787 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.027916 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.028276 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.029870 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.017810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.199216
|
||
|
||
|
||
Printed all double excitations greater than 0.017690
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1826 %
|
||
|
||
||T1||/||T2|| : 9.1411
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.614090 |
|
||
| 1 1 | 3 1 | 3 | | 0.700076 |
|
||
| 1 1 | 6 1 | 6 | | -0.213566 |
|
||
| 1 1 | 7 1 | 7 | | 0.235648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.022799 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.050114 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033287 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.036326 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.026140 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025890 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.031259 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021992 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.023913 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.198814
|
||
|
||
|
||
Printed all double excitations greater than 0.021750
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1776727902 4.8347225587
|
||
2 0.2583304949 7.0295303505
|
||
3 0.3086868605 8.3997967615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.593039713682535
|
||
@@ 2 2 -7.512382008991802
|
||
@@ 2 3 -7.462025643421137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6353 %
|
||
|
||
Double Excitation Contribution : 4.3647 %
|
||
|
||
||T1||/||T2|| : 4.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.718189 |
|
||
| 2 1 | 2 1 | 2 | | -0.608325 |
|
||
| 2 1 | 4 1 | 4 | | 0.199378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062310 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047235 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.045499 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066552 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048902 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049720 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.049813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195587
|
||
|
||
Printed all double excitations greater than 0.041784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3734 %
|
||
|
||
Double Excitation Contribution : 4.6266 %
|
||
|
||
||T1||/||T2|| : 4.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.651010 |
|
||
| 2 1 | 2 1 | 2 | | 0.664201 |
|
||
| 2 1 | 4 1 | 4 | | -0.287492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063286 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060575 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069505 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060495 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.053490 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049194 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.044618 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.053656 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052328 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.043675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6418 %
|
||
|
||
Double Excitation Contribution : 4.3582 %
|
||
|
||
||T1||/||T2|| : 4.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.953167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063875 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.064241 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046984 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.082542 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083528 |
|
||
| 2 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.042901 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.068714 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.046212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
Printed all double excitations greater than 0.041753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1510137586 4.1092934074
|
||
2 0.2495809072 6.7914419560
|
||
3 0.3003975339 8.1742327096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.619698745272818
|
||
@@ 2 2 -7.521131596764135
|
||
@@ 2 3 -7.470314970053321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4925 %
|
||
|
||
||T1||/||T2|| : 14.2149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.596526 |
|
||
| 2 1 | 2 1 | 2 | | 0.658321 |
|
||
| 2 1 | 3 1 | 3 | | 0.276676 |
|
||
| 2 1 | 4 1 | 4 | | -0.320128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017187 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015691 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021034 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019648 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018124 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017262 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015948 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1380 %
|
||
|
||
||T1||/||T2|| : 9.3207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.788143 |
|
||
| 2 1 | 2 1 | 2 | | 0.483267 |
|
||
| 2 1 | 4 1 | 4 | | -0.305095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035248 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030013 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027561 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039951 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037793 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8985 %
|
||
|
||
||T1||/||T2|| : 10.5024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.368593 |
|
||
| 2 1 | 3 1 | 3 | | 0.903446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020027 |
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032336 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023975 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024462 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.033892 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030096 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.030890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1776727902 4.8347225587
|
||
2 0.2583304949 7.0295303505
|
||
3 0.3086868605 8.3997967615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.593039713682525
|
||
@@ 3 2 -7.512382008991789
|
||
@@ 3 3 -7.462025643421121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6353 %
|
||
|
||
Double Excitation Contribution : 4.3647 %
|
||
|
||
||T1||/||T2|| : 4.6809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.718189 |
|
||
| 3 1 | 2 1 | 2 | | -0.608325 |
|
||
| 3 1 | 4 1 | 4 | | 0.199378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.062310 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.047235 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.045499 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.066552 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.056422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.048902 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.049720 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.049813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.195587
|
||
|
||
Printed all double excitations greater than 0.041784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3734 %
|
||
|
||
Double Excitation Contribution : 4.6266 %
|
||
|
||
||T1||/||T2|| : 4.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.651010 |
|
||
| 3 1 | 2 1 | 2 | | 0.664201 |
|
||
| 3 1 | 4 1 | 4 | | -0.287492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.063286 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.060575 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.069505 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060495 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.053490 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.049194 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.044618 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.053656 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.052328 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.043675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9892
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6418 %
|
||
|
||
Double Excitation Contribution : 4.3582 %
|
||
|
||
||T1||/||T2|| : 4.6846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.953167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.063875 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.064241 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.046984 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.082542 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.083528 |
|
||
| 3 1 1 1 | 24 4 1 1 | 24 4 | 96 | -0.042901 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.068714 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.046212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195593
|
||
|
||
Printed all double excitations greater than 0.041753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1510137586 4.1092934074
|
||
2 0.2495809072 6.7914419560
|
||
3 0.3003975339 8.1742327096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.619698745272816
|
||
@@ 3 2 -7.521131596764134
|
||
@@ 3 3 -7.470314970053315
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4925 %
|
||
|
||
||T1||/||T2|| : 14.2149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.596526 |
|
||
| 3 1 | 2 1 | 2 | | 0.658321 |
|
||
| 3 1 | 3 1 | 3 | | 0.276676 |
|
||
| 3 1 | 4 1 | 4 | | -0.320128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.017187 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015691 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021034 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.019648 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018124 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.017262 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.015948 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.015334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199507
|
||
|
||
|
||
Printed all double excitations greater than 0.014035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8620 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1380 %
|
||
|
||
||T1||/||T2|| : 9.3207
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.788143 |
|
||
| 3 1 | 2 1 | 2 | | 0.483267 |
|
||
| 3 1 | 4 1 | 4 | | -0.305095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035248 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.030013 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.027561 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.039951 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.037793 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.032447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198859
|
||
|
||
|
||
Printed all double excitations greater than 0.021335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8985 %
|
||
|
||
||T1||/||T2|| : 10.5024
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.368593 |
|
||
| 3 1 | 3 1 | 3 | | 0.903446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.020027 |
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.032336 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.023975 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.024462 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.033892 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.030096 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.030890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.018958
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no. 36
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3039789041 8.2716867508
|
||
2 0.5608551284 15.2616443851
|
||
3 0.5844597242 15.9039581109
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.466733599828220
|
||
@@ 4 2 -7.209857375511635
|
||
@@ 4 3 -7.186252779699329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3734 %
|
||
|
||
Double Excitation Contribution : 4.6266 %
|
||
|
||
||T1||/||T2|| : 4.5403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.964881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.077559 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.062203 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.057076 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.089163 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.074317 |
|
||
| 4 1 1 1 | 8 1 1 1 | 8 1 | 584 | -0.044647 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.066100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.195319
|
||
|
||
Printed all double excitations greater than 0.043019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9979 %
|
||
|
||
Double Excitation Contribution : 5.0021 %
|
||
|
||
||T1||/||T2|| : 4.3579
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.817266 |
|
||
| 4 1 | 3 1 | 3 | | 0.501462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.048708 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.058775 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.047067 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.063794 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.057030 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | -0.048650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
Printed all single excitations greater than 0.194934
|
||
|
||
Printed all double excitations greater than 0.044731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5452 %
|
||
|
||
Double Excitation Contribution : 4.4548 %
|
||
|
||
||T1||/||T2|| : 4.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.521266 |
|
||
| 4 1 | 3 1 | 3 | | 0.822536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.042599 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.048613 |
|
||
| 4 1 1 1 | 2 9 1 1 | 2 9 | 666 | 0.042855 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | -0.061592 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | 0.060312 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.052694 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3049234760 8.2973898607
|
||
2 0.5604935405 15.2518050775
|
||
3 0.5836990897 15.8832601941
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.465789027890815
|
||
@@ 4 2 -7.210218963424190
|
||
@@ 4 3 -7.187013414168035
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2974 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9283 %
|
||
|
||
||T1||/||T2|| : 10.3306
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.982283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034314 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.029028 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.025862 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.039291 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036971 |
|
||
| 4 1 1 1 | 8 1 1 1 | 8 1 | (-) 584 | 0.019784 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.032804 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.020194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.199070
|
||
|
||
|
||
Printed all double excitations greater than 0.019270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1798 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8202 %
|
||
|
||
||T1||/||T2|| : 10.9967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.782799 |
|
||
| 4 1 | 3 1 | 3 | | 0.587268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.025220 |
|
||
| 4 1 1 1 | 2 5 1 1 | 2 5 | (-) 622 | -0.020213 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.018931 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.029196 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.025012 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.022486 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.018558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199178
|
||
|
||
|
||
Printed all double excitations greater than 0.018112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8171 %
|
||
|
||
||T1||/||T2|| : 11.0172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.599766 |
|
||
| 4 1 | 3 1 | 3 | | 0.790609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.020981 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024572 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.021238 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019094 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.023437 |
|
||
| 4 1 1 1 | 2 9 1 1 | 2 9 | (-) 666 | -0.018839 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.018163 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.026123 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.024857 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.024086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199181
|
||
|
||
|
||
Printed all double excitations greater than 0.018079
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7707125039149467
|
||
Iter. 1: Coupled cluster CCSD energy : -7.7760276964541539
|
||
Iter. 2: Coupled cluster CCSD energy : -7.7792064838322981
|
||
Iter. 3: Coupled cluster CCSD energy : -7.7793063403401792
|
||
Iter. 4: Coupled cluster CCSD energy : -7.7793687581987685
|
||
Iter. 5: Coupled cluster CCSD energy : -7.7793840302082353
|
||
Iter. 6: Coupled cluster CCSD energy : -7.7793836806423950
|
||
Iter. 7: Coupled cluster CCSD energy : -7.7793849456743844
|
||
Iter. 8: Coupled cluster CCSD energy : -7.7793866893256647
|
||
Iter. 9: Coupled cluster CCSD energy : -7.7793865107211904
|
||
Iter. 10: Coupled cluster CCSD energy : -7.7793864460472646
|
||
Iter. 11: Coupled cluster CCSD energy : -7.7793864211591339
|
||
Iter. 12: Coupled cluster CCSD energy : -7.7793864405175333
|
||
Iter. 13: Coupled cluster CCSD energy : -7.7793864505359096
|
||
Iter. 14: Coupled cluster CCSD energy : -7.7793864486846305
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.779386448685
|
||
Final 2-norm of the CC vector function: 1.27337261D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
|
||
Total RSTAR energy: -7.7707125039
|
||
|
||
Total CCSD energy: -7.7793864487
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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 0.1257714984 3.4224165643
|
||
2 0.2234247992 6.0796980533
|
||
3 0.2380380535 6.4773449310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.653614950333290
|
||
@@ 1 2 -7.555961649477020
|
||
@@ 1 3 -7.541348395160237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0259 %
|
||
|
||
Double Excitation Contribution : 8.9741 %
|
||
|
||
||T1||/||T2|| : 3.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.772224 |
|
||
| 1 1 | 3 1 | 3 | | -0.502117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.190815
|
||
|
||
Printed all double excitations greater than 0.059914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2943 %
|
||
|
||
Double Excitation Contribution : 9.7057 %
|
||
|
||
||T1||/||T2|| : 3.0501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.195133 |
|
||
| 1 1 | 2 1 | 2 | | 0.844831 |
|
||
| 1 1 | 3 1 | 3 | | -0.245960 |
|
||
| 1 1 | 6 1 | 6 | | 0.225835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.190047
|
||
|
||
Printed all double excitations greater than 0.062308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5802 %
|
||
|
||
Double Excitation Contribution : 8.4198 %
|
||
|
||
||T1||/||T2|| : 3.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.522128 |
|
||
| 1 1 | 2 1 | 2 | | 0.330050 |
|
||
| 1 1 | 3 1 | 3 | | 0.668430 |
|
||
| 1 1 | 7 1 | 7 | | 0.245085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191395
|
||
|
||
Printed all double excitations greater than 0.058034
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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 0.1120452201 3.0489055343
|
||
2 0.2088017249 5.6817839605
|
||
3 0.2342113503 6.3732150386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.667341228538534
|
||
@@ 1 2 -7.570584723765763
|
||
@@ 1 3 -7.545175098413171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.763156 |
|
||
| 1 1 | 3 1 | 3 | | -0.527049 |
|
||
| 1 1 | 7 1 | 7 | | -0.243560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
|
||
|
||
||T1||/||T2|| : 7.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.835921 |
|
||
| 1 1 | 4 1 | 4 | | -0.317313 |
|
||
| 1 1 | 6 1 | 6 | | 0.235271 |
|
||
| 1 1 | 7 1 | 7 | | 0.260197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
|
||
|
||
||T1||/||T2|| : 6.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.608460 |
|
||
| 1 1 | 3 1 | 3 | | 0.696503 |
|
||
| 1 1 | 6 1 | 6 | | -0.205422 |
|
||
| 1 1 | 7 1 | 7 | | 0.252811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
|
||
Printed all double excitations greater than 0.030845
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1682461765 4.5782113498
|
||
2 0.2516629177 6.8480963446
|
||
3 0.2991932022 8.1414611771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.611140272212207
|
||
@@ 2 2 -7.527723530995355
|
||
@@ 2 3 -7.480193246519278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.686889 |
|
||
| 2 1 | 2 1 | 2 | | -0.597370 |
|
||
| 2 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.648965 |
|
||
| 2 1 | 2 1 | 2 | | 0.633733 |
|
||
| 2 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1464558988 3.9852677315
|
||
2 0.2439354703 6.6378218035
|
||
3 0.2920565973 7.9472642810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.632930549905389
|
||
@@ 2 2 -7.535450978429615
|
||
@@ 2 3 -7.487329851353318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.604563 |
|
||
| 2 1 | 2 1 | 2 | | 0.653639 |
|
||
| 2 1 | 3 1 | 3 | | 0.270301 |
|
||
| 2 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.770461 |
|
||
| 2 1 | 2 1 | 2 | | 0.498259 |
|
||
| 2 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.344265 |
|
||
| 2 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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 0.1682461765 4.5782113498
|
||
2 0.2516629177 6.8480963446
|
||
3 0.2991932022 8.1414611771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.611140272212206
|
||
@@ 3 2 -7.527723530995361
|
||
@@ 3 3 -7.480193246519280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.686889 |
|
||
| 3 1 | 2 1 | 2 | | -0.597370 |
|
||
| 3 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.648965 |
|
||
| 3 1 | 2 1 | 2 | | 0.633733 |
|
||
| 3 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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 0.1464558988 3.9852677315
|
||
2 0.2439354703 6.6378218035
|
||
3 0.2920565973 7.9472642810
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.632930549905389
|
||
@@ 3 2 -7.535450978429617
|
||
@@ 3 3 -7.487329851353320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.604563 |
|
||
| 3 1 | 2 1 | 2 | | 0.653639 |
|
||
| 3 1 | 3 1 | 3 | | 0.270301 |
|
||
| 3 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.770461 |
|
||
| 3 1 | 2 1 | 2 | | 0.498259 |
|
||
| 3 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.344265 |
|
||
| 3 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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 0.2957077885 8.0466182455
|
||
2 0.5211945644 14.1824255391
|
||
3 0.5660202503 15.4021945015
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.483678660229959
|
||
@@ 4 2 -7.258191884318840
|
||
@@ 4 3 -7.213366198386270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3085 %
|
||
|
||
Double Excitation Contribution : 9.6915 %
|
||
|
||
||T1||/||T2|| : 3.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.938001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.190062
|
||
|
||
Printed all double excitations greater than 0.062262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7242 %
|
||
|
||
Double Excitation Contribution : 65.2758 %
|
||
|
||
||T1||/||T2|| : 0.7294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.119304 |
|
||
| 4 1 | 2 1 | 2 | | 0.357284 |
|
||
| 4 1 | 3 1 | 3 | | 0.441849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8318
|
||
|
||
Printed all single excitations greater than 0.117854
|
||
|
||
Printed all double excitations greater than 0.161587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6343 %
|
||
|
||
Double Excitation Contribution : 25.3657 %
|
||
|
||
||T1||/||T2|| : 1.7153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.857421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9193
|
||
|
||
Printed all single excitations greater than 0.172782
|
||
|
||
Printed all double excitations greater than 0.100729
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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 0.2957512253 8.0478002235
|
||
2 0.5517814193 15.0147362015
|
||
3 0.5733074194 15.6004884584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.483635223336028
|
||
@@ 4 2 -7.227605029346352
|
||
@@ 4 3 -7.206079029333980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
|
||
|
||
||T1||/||T2|| : 6.3499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.780374 |
|
||
| 4 1 | 3 1 | 3 | | 0.578160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
|
||
|
||
||T1||/||T2|| : 6.2669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.589278 |
|
||
| 4 1 | 3 1 | 3 | | 0.787569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197501
|
||
|
||
|
||
Printed all double excitations greater than 0.031515
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 44
|
||
Number of t2 amplitudes : 1656
|
||
Total number of amplitudes in ccsd : 1700
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7793864486846305
|
||
Iter. 1: Coupled cluster CC3 energy : -7.7793864484194106
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.779386448419
|
||
Final 2-norm of the CC vector function: 5.13531837D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
|
||
Total RSTAR energy: -7.7793864487
|
||
|
||
Total CC3 energy: -7.7793864484
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 1700
|
||
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= 0.238038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1257715013 3.4224166441
|
||
2 0.2234248011 6.0796981057
|
||
3 0.2380380557 6.4773449908
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.653614947135475
|
||
@@ 1 2 -7.555961647284382
|
||
@@ 1 3 -7.541348392698620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0259 %
|
||
|
||
Double Excitation Contribution : 8.9741 %
|
||
|
||
||T1||/||T2|| : 3.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.772224 |
|
||
| 1 1 | 3 1 | 3 | | -0.502117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.190815
|
||
|
||
Printed all double excitations greater than 0.059914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2943 %
|
||
|
||
Double Excitation Contribution : 9.7057 %
|
||
|
||
||T1||/||T2|| : 3.0501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.195133 |
|
||
| 1 1 | 2 1 | 2 | | 0.844831 |
|
||
| 1 1 | 3 1 | 3 | | -0.245960 |
|
||
| 1 1 | 6 1 | 6 | | 0.225835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.190047
|
||
|
||
Printed all double excitations greater than 0.062308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5802 %
|
||
|
||
Double Excitation Contribution : 8.4198 %
|
||
|
||
||T1||/||T2|| : 3.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.522128 |
|
||
| 1 1 | 2 1 | 2 | | 0.330050 |
|
||
| 1 1 | 3 1 | 3 | | 0.668430 |
|
||
| 1 1 | 7 1 | 7 | | 0.245085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191395
|
||
|
||
Printed all double excitations greater than 0.058034
|
||
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= 0.238038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125772 3.422417
|
||
2 0.223425 6.079698
|
||
3 0.238038 6.477345
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.541348392699034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0259 %
|
||
|
||
Double Excitation Contribution : 8.9741 %
|
||
|
||
||T1||/||T2|| : 3.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.772224 |
|
||
| 1 1 | 3 1 | 3 | | -0.502117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.190815
|
||
|
||
Printed all double excitations greater than 0.059914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2943 %
|
||
|
||
Double Excitation Contribution : 9.7057 %
|
||
|
||
||T1||/||T2|| : 3.0501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.195133 |
|
||
| 1 1 | 2 1 | 2 | | 0.844831 |
|
||
| 1 1 | 3 1 | 3 | | -0.245960 |
|
||
| 1 1 | 6 1 | 6 | | 0.225835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.190047
|
||
|
||
Printed all double excitations greater than 0.062308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5802 %
|
||
|
||
Double Excitation Contribution : 8.4198 %
|
||
|
||
||T1||/||T2|| : 3.2980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.522128 |
|
||
| 1 1 | 2 1 | 2 | | 0.330050 |
|
||
| 1 1 | 3 1 | 3 | | 0.668430 |
|
||
| 1 1 | 7 1 | 7 | | 0.245085 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059168 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.061087 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.064827 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.081987 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.061657 |
|
||
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | 0.060226 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.074731 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.103469 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.069428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.191395
|
||
|
||
Printed all double excitations greater than 0.058034
|
||
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= 0.223425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125772 3.422417
|
||
2 0.223425 6.079698
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.555961647284949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0259 %
|
||
|
||
Double Excitation Contribution : 8.9741 %
|
||
|
||
||T1||/||T2|| : 3.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.772224 |
|
||
| 1 1 | 3 1 | 3 | | -0.502117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.190815
|
||
|
||
Printed all double excitations greater than 0.059914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2943 %
|
||
|
||
Double Excitation Contribution : 9.7057 %
|
||
|
||
||T1||/||T2|| : 3.0501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.195133 |
|
||
| 1 1 | 2 1 | 2 | | 0.844831 |
|
||
| 1 1 | 3 1 | 3 | | -0.245960 |
|
||
| 1 1 | 6 1 | 6 | | 0.225835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.109170 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068883 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.108821 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.121797 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.101245 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.072588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
Printed all single excitations greater than 0.190047
|
||
|
||
Printed all double excitations greater than 0.062308
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125772 3.422417
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.653614947135405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0259 %
|
||
|
||
Double Excitation Contribution : 8.9741 %
|
||
|
||
||T1||/||T2|| : 3.1848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.772224 |
|
||
| 1 1 | 3 1 | 3 | | -0.502117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.080153 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.118749 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.086001 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.104674 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.074708 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.066850 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.065335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.190815
|
||
|
||
Printed all double excitations greater than 0.059914
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3356
|
||
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= 0.234211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1120452202 3.0489055357
|
||
2 0.2088017271 5.6817840212
|
||
3 0.2342113534 6.3732151223
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.667341228222486
|
||
@@ 1 2 -7.570584721270301
|
||
@@ 1 3 -7.545175095069151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.763156 |
|
||
| 1 1 | 3 1 | 3 | | -0.527049 |
|
||
| 1 1 | 7 1 | 7 | | -0.243560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
|
||
|
||
||T1||/||T2|| : 7.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.835921 |
|
||
| 1 1 | 4 1 | 4 | | -0.317313 |
|
||
| 1 1 | 6 1 | 6 | | 0.235271 |
|
||
| 1 1 | 7 1 | 7 | | 0.260197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
|
||
|
||
||T1||/||T2|| : 6.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.608460 |
|
||
| 1 1 | 3 1 | 3 | | 0.696503 |
|
||
| 1 1 | 6 1 | 6 | | -0.205422 |
|
||
| 1 1 | 7 1 | 7 | | 0.252811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
|
||
Printed all double excitations greater than 0.030845
|
||
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= 0.234211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112045 3.048906
|
||
2 0.208802 5.681784
|
||
3 0.234211 6.373215
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.545175095069407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.763156 |
|
||
| 1 1 | 3 1 | 3 | | -0.527049 |
|
||
| 1 1 | 7 1 | 7 | | -0.243560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
|
||
|
||
||T1||/||T2|| : 7.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.835921 |
|
||
| 1 1 | 4 1 | 4 | | -0.317313 |
|
||
| 1 1 | 6 1 | 6 | | 0.235271 |
|
||
| 1 1 | 7 1 | 7 | | 0.260197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3785 %
|
||
|
||
||T1||/||T2|| : 6.4065
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.608460 |
|
||
| 1 1 | 3 1 | 3 | | 0.696503 |
|
||
| 1 1 | 6 1 | 6 | | -0.205422 |
|
||
| 1 1 | 7 1 | 7 | | 0.252811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.066461 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036366 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.055776 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.038742 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038214 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032708 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.035131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197607
|
||
|
||
|
||
Printed all double excitations greater than 0.030845
|
||
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= 0.208802
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112045 3.048906
|
||
2 0.208802 5.681784
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.570584721270217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.763156 |
|
||
| 1 1 | 3 1 | 3 | | -0.527049 |
|
||
| 1 1 | 7 1 | 7 | | -0.243560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0782 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9218 %
|
||
|
||
||T1||/||T2|| : 7.1438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.835921 |
|
||
| 1 1 | 4 1 | 4 | | -0.317313 |
|
||
| 1 1 | 6 1 | 6 | | 0.235271 |
|
||
| 1 1 | 7 1 | 7 | | 0.260197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.049929 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.042858 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.034561 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.046646 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.043793 |
|
||
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | -0.029145 |
|
||
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.033563 |
|
||
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | -0.028591 |
|
||
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | 0.029105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
|
||
Printed all single excitations greater than 0.198069
|
||
|
||
|
||
Printed all double excitations greater than 0.027726
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.112045
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.112045 3.048906
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.667341228222485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8076 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1924 %
|
||
|
||
||T1||/||T2|| : 9.1030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.763156 |
|
||
| 1 1 | 3 1 | 3 | | -0.527049 |
|
||
| 1 1 | 7 1 | 7 | | -0.243560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023679 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.036421 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034162 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035186 |
|
||
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.025219 |
|
||
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.023071 |
|
||
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | 0.025638 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.023326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.299193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1682461778 4.5782113865
|
||
2 0.2516629190 6.8480963790
|
||
3 0.2991932034 8.1414612116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.611140270599432
|
||
@@ 2 2 -7.527723529465831
|
||
@@ 2 3 -7.480193244987492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.686889 |
|
||
| 2 1 | 2 1 | 2 | | -0.597370 |
|
||
| 2 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.648965 |
|
||
| 2 1 | 2 1 | 2 | | 0.633733 |
|
||
| 2 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
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= 0.299193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
2 0.251663 6.848096
|
||
3 0.299193 8.141461
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.480193244987495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.686889 |
|
||
| 2 1 | 2 1 | 2 | | -0.597370 |
|
||
| 2 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.648965 |
|
||
| 2 1 | 2 1 | 2 | | 0.633733 |
|
||
| 2 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
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= 0.251663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
2 0.251663 6.848096
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.527723529465831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.686889 |
|
||
| 2 1 | 2 1 | 2 | | -0.597370 |
|
||
| 2 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.648965 |
|
||
| 2 1 | 2 1 | 2 | | 0.633733 |
|
||
| 2 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.611140270599431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.686889 |
|
||
| 2 1 | 2 1 | 2 | | -0.597370 |
|
||
| 2 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.292057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1464559007 3.9852677829
|
||
2 0.2439354732 6.6378218835
|
||
3 0.2920566002 7.9472643595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.632930547749501
|
||
@@ 2 2 -7.535450975224975
|
||
@@ 2 3 -7.487329848204223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.604563 |
|
||
| 2 1 | 2 1 | 2 | | 0.653639 |
|
||
| 2 1 | 3 1 | 3 | | 0.270301 |
|
||
| 2 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.770461 |
|
||
| 2 1 | 2 1 | 2 | | 0.498259 |
|
||
| 2 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.344265 |
|
||
| 2 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
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= 0.292057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
2 0.243935 6.637822
|
||
3 0.292057 7.947264
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.487329848204222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.604563 |
|
||
| 2 1 | 2 1 | 2 | | 0.653639 |
|
||
| 2 1 | 3 1 | 3 | | 0.270301 |
|
||
| 2 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.770461 |
|
||
| 2 1 | 2 1 | 2 | | 0.498259 |
|
||
| 2 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.344265 |
|
||
| 2 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
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= 0.243935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
2 0.243935 6.637822
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.535450975224975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.604563 |
|
||
| 2 1 | 2 1 | 2 | | 0.653639 |
|
||
| 2 1 | 3 1 | 3 | | 0.270301 |
|
||
| 2 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.770461 |
|
||
| 2 1 | 2 1 | 2 | | 0.498259 |
|
||
| 2 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.632930547749501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.604563 |
|
||
| 2 1 | 2 1 | 2 | | 0.653639 |
|
||
| 2 1 | 3 1 | 3 | | 0.270301 |
|
||
| 2 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1344
|
||
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= 0.299193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1682461778 4.5782113865
|
||
2 0.2516629190 6.8480963790
|
||
3 0.2991932034 8.1414612116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.611140270599432
|
||
@@ 3 2 -7.527723529465836
|
||
@@ 3 3 -7.480193244987539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.686889 |
|
||
| 3 1 | 2 1 | 2 | | -0.597370 |
|
||
| 3 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.648965 |
|
||
| 3 1 | 2 1 | 2 | | 0.633733 |
|
||
| 3 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
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= 0.299193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
2 0.251663 6.848096
|
||
3 0.299193 8.141461
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.480193244987540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.686889 |
|
||
| 3 1 | 2 1 | 2 | | -0.597370 |
|
||
| 3 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.648965 |
|
||
| 3 1 | 2 1 | 2 | | 0.633733 |
|
||
| 3 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2482 %
|
||
|
||
Double Excitation Contribution : 9.7518 %
|
||
|
||
||T1||/||T2|| : 3.0421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.920958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.097802 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | 0.078634 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | 0.085125 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.107228 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.131489 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | -0.107793 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.067488 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.083911 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | -0.066397 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | 0.067209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.189998
|
||
|
||
Printed all double excitations greater than 0.062456
|
||
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= 0.251663
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
2 0.251663 6.848096
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.527723529465835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.686889 |
|
||
| 3 1 | 2 1 | 2 | | -0.597370 |
|
||
| 3 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7207 %
|
||
|
||
Double Excitation Contribution : 9.2793 %
|
||
|
||
||T1||/||T2|| : 3.1268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.648965 |
|
||
| 3 1 | 2 1 | 2 | | 0.633733 |
|
||
| 3 1 | 4 1 | 4 | | -0.279889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.070829 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.075656 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.089544 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.078782 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.070148 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.065492 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068964 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.081792 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | -0.064578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.190495
|
||
|
||
Printed all double excitations greater than 0.060924
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168246 4.578211
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.611140270599432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0763 %
|
||
|
||
Double Excitation Contribution : 9.9237 %
|
||
|
||
||T1||/||T2|| : 3.0128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.686889 |
|
||
| 3 1 | 2 1 | 2 | | -0.597370 |
|
||
| 3 1 | 4 1 | 4 | | 0.197395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.079566 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.068586 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.079693 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091506 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074446 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.073573 |
|
||
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.063175 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070406 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.077139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.189817
|
||
|
||
Printed all double excitations greater than 0.063004
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2664
|
||
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= 0.292057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1464559007 3.9852677829
|
||
2 0.2439354732 6.6378218835
|
||
3 0.2920566002 7.9472643595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.632930547749501
|
||
@@ 3 2 -7.535450975224979
|
||
@@ 3 3 -7.487329848204259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.604563 |
|
||
| 3 1 | 2 1 | 2 | | 0.653639 |
|
||
| 3 1 | 3 1 | 3 | | 0.270301 |
|
||
| 3 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.770461 |
|
||
| 3 1 | 2 1 | 2 | | 0.498259 |
|
||
| 3 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.344265 |
|
||
| 3 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
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= 0.292057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
2 0.243935 6.637822
|
||
3 0.292057 7.947264
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.487329848204257
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.604563 |
|
||
| 3 1 | 2 1 | 2 | | 0.653639 |
|
||
| 3 1 | 3 1 | 3 | | 0.270301 |
|
||
| 3 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.770461 |
|
||
| 3 1 | 2 1 | 2 | | 0.498259 |
|
||
| 3 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3292 %
|
||
|
||
||T1||/||T2|| : 6.4756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.344265 |
|
||
| 3 1 | 3 1 | 3 | | 0.904954 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.050299 |
|
||
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | -0.032984 |
|
||
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | -0.043485 |
|
||
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.047469 |
|
||
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.055962 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | 0.049530 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.032176 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.034329 |
|
||
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | -0.031371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.197657
|
||
|
||
|
||
Printed all double excitations greater than 0.030523
|
||
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= 0.243935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
2 0.243935 6.637822
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.535450975224978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.604563 |
|
||
| 3 1 | 2 1 | 2 | | 0.653639 |
|
||
| 3 1 | 3 1 | 3 | | 0.270301 |
|
||
| 3 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6761 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3239 %
|
||
|
||
||T1||/||T2|| : 6.4831
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.770461 |
|
||
| 3 1 | 2 1 | 2 | | 0.498259 |
|
||
| 3 1 | 4 1 | 4 | | -0.311034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.043466 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.031447 |
|
||
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.039005 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.045243 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.055123 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.046773 |
|
||
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.030897 |
|
||
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.034585 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.197662
|
||
|
||
|
||
Printed all double excitations greater than 0.030489
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146456 3.985268
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.632930547749501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6174 %
|
||
|
||
||T1||/||T2|| : 7.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.604563 |
|
||
| 3 1 | 2 1 | 2 | | 0.653639 |
|
||
| 3 1 | 3 1 | 3 | | 0.270301 |
|
||
| 3 1 | 4 1 | 4 | | -0.307334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029254 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030950 |
|
||
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.035862 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.030545 |
|
||
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.028056 |
|
||
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.030041 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.033782 |
|
||
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.028437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198376
|
||
|
||
|
||
Printed all double excitations greater than 0.025436
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1071
|
||
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= 0.566020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957077897 8.0466182791
|
||
2 0.5211945644 14.1824255391
|
||
3 0.5660202514 15.4021945308
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.483678658730772
|
||
@@ 4 2 -7.258191884052280
|
||
@@ 4 3 -7.213366197045593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3085 %
|
||
|
||
Double Excitation Contribution : 9.6915 %
|
||
|
||
||T1||/||T2|| : 3.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.938001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.190062
|
||
|
||
Printed all double excitations greater than 0.062262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7242 %
|
||
|
||
Double Excitation Contribution : 65.2758 %
|
||
|
||
||T1||/||T2|| : 0.7294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.119304 |
|
||
| 4 1 | 2 1 | 2 | | 0.357284 |
|
||
| 4 1 | 3 1 | 3 | | 0.441849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8318
|
||
|
||
Printed all single excitations greater than 0.117854
|
||
|
||
Printed all double excitations greater than 0.161587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6343 %
|
||
|
||
Double Excitation Contribution : 25.3657 %
|
||
|
||
||T1||/||T2|| : 1.7153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.857421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9193
|
||
|
||
Printed all single excitations greater than 0.172782
|
||
|
||
Printed all double excitations greater than 0.100729
|
||
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= 0.566020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295708 8.046618
|
||
2 0.521195 14.182426
|
||
3 0.566020 15.402195
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.213366197045598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3085 %
|
||
|
||
Double Excitation Contribution : 9.6915 %
|
||
|
||
||T1||/||T2|| : 3.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.938001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.190062
|
||
|
||
Printed all double excitations greater than 0.062262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7242 %
|
||
|
||
Double Excitation Contribution : 65.2758 %
|
||
|
||
||T1||/||T2|| : 0.7294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.119304 |
|
||
| 4 1 | 2 1 | 2 | | 0.357284 |
|
||
| 4 1 | 3 1 | 3 | | 0.441849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8318
|
||
|
||
Printed all single excitations greater than 0.117854
|
||
|
||
Printed all double excitations greater than 0.161587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.6343 %
|
||
|
||
Double Excitation Contribution : 25.3657 %
|
||
|
||
||T1||/||T2|| : 1.7153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.857421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.110749 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.141164 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.141164 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | 0.146372 |
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.108528 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.104617 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.117213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9193
|
||
|
||
Printed all single excitations greater than 0.172782
|
||
|
||
Printed all double excitations greater than 0.100729
|
||
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= 0.521195
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295708 8.046618
|
||
2 0.521195 14.182426
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.258191884052280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3085 %
|
||
|
||
Double Excitation Contribution : 9.6915 %
|
||
|
||
||T1||/||T2|| : 3.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.938001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.190062
|
||
|
||
Printed all double excitations greater than 0.062262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.7242 %
|
||
|
||
Double Excitation Contribution : 65.2758 %
|
||
|
||
||T1||/||T2|| : 0.7294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.119304 |
|
||
| 4 1 | 2 1 | 2 | | 0.357284 |
|
||
| 4 1 | 3 1 | 3 | | 0.441849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.220908 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.220908 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.315332 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.185209 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 28 | 0.211087 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.185209 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 74 | 0.211087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8318
|
||
|
||
Printed all single excitations greater than 0.117854
|
||
|
||
Printed all double excitations greater than 0.161587
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295708
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295708 8.046618
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.483678658730771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3085 %
|
||
|
||
Double Excitation Contribution : 9.6915 %
|
||
|
||
||T1||/||T2|| : 3.0526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.938001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.102317 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | 0.074618 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | 0.088230 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106338 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.123363 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | -0.103489 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.071936 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.076140 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | 0.068470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.190062
|
||
|
||
Printed all double excitations greater than 0.062262
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2131
|
||
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= 0.573307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2957512283 8.0478003035
|
||
2 0.5517814221 15.0147362757
|
||
3 0.5733074222 15.6004885355
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.483635220130346
|
||
@@ 4 2 -7.227605026355926
|
||
@@ 4 3 -7.206079026233934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
|
||
|
||
||T1||/||T2|| : 6.3499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.780374 |
|
||
| 4 1 | 3 1 | 3 | | 0.578160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
|
||
|
||
||T1||/||T2|| : 6.2669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.589278 |
|
||
| 4 1 | 3 1 | 3 | | 0.787569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197501
|
||
|
||
|
||
Printed all double excitations greater than 0.031515
|
||
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= 0.573307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295751 8.047800
|
||
2 0.551781 15.014736
|
||
3 0.573307 15.600489
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.206079026233935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
|
||
|
||
||T1||/||T2|| : 6.3499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.780374 |
|
||
| 4 1 | 3 1 | 3 | | 0.578160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4830 %
|
||
|
||
||T1||/||T2|| : 6.2669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.589278 |
|
||
| 4 1 | 3 1 | 3 | | 0.787569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.033210 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.037018 |
|
||
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.041678 |
|
||
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | -0.035952 |
|
||
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.041648 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.050357 |
|
||
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | 0.042677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
|
||
Printed all single excitations greater than 0.197501
|
||
|
||
|
||
Printed all double excitations greater than 0.031515
|
||
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= 0.551781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295751 8.047800
|
||
2 0.551781 15.014736
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.227605026355928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
|
||
|
||
||T1||/||T2|| : 6.3499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2864 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.780374 |
|
||
| 4 1 | 3 1 | 3 | | 0.578160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.040904 |
|
||
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.035087 |
|
||
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.042201 |
|
||
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.047360 |
|
||
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.038868 |
|
||
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.034530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.295751
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.295751 8.047800
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.483635220130345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4201 %
|
||
|
||
||T1||/||T2|| : 6.3499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.974565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.052600 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | -0.038312 |
|
||
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | -0.045536 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054249 |
|
||
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.063878 |
|
||
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | 0.053597 |
|
||
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.037371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.039320 |
|
||
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | 0.031593 |
|
||
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | -0.035670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
|
||
Printed all double excitations greater than 0.031113
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
Total MP2 energy: -7.7706521463
|
||
Total CC2 energy: -7.7707125039
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1346857 | 3.66498 | 29560.093 | 96.63 |
|
||
| ^1A1 | 2 | 0.2314454 | 6.29795 | 50796.401 | 95.36 |
|
||
| ^1A1 | 3 | 0.2441930 | 6.64483 | 53594.159 | 95.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1142355 | 3.10851 | 25071.794 | 99.54 |
|
||
| ^3A1 | 2 | 0.2139889 | 5.82293 | 46965.136 | 99.22 |
|
||
| ^3A1 | 3 | 0.2399621 | 6.52970 | 52665.593 | 98.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1776728 | 4.83472 | 38994.670 | 95.64 |
|
||
| ^1B1 | 2 | 0.2583305 | 7.02953 | 56696.990 | 95.37 |
|
||
| ^1B1 | 3 | 0.3086869 | 8.39980 | 67748.934 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1510138 | 4.10929 | 33143.689 | 99.51 |
|
||
| ^3B1 | 2 | 0.2495809 | 6.79144 | 54776.677 | 98.86 |
|
||
| ^3B1 | 3 | 0.3003975 | 8.17423 | 65929.637 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1776728 | 4.83472 | 38994.670 | 95.64 |
|
||
| ^1B2 | 2 | 0.2583305 | 7.02953 | 56696.990 | 95.37 |
|
||
| ^1B2 | 3 | 0.3086869 | 8.39980 | 67748.934 | 95.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1510138 | 4.10929 | 33143.689 | 99.51 |
|
||
| ^3B2 | 2 | 0.2495809 | 6.79144 | 54776.677 | 98.86 |
|
||
| ^3B2 | 3 | 0.3003975 | 8.17423 | 65929.637 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3039789 | 8.27169 | 66715.657 | 95.37 |
|
||
| ^1A2 | 2 | 0.5608551 | 15.26164 | 123093.471 | 95.00 |
|
||
| ^1A2 | 3 | 0.5844597 | 15.90396 | 128274.081 | 95.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3049235 | 8.29739 | 66922.967 | 99.07 |
|
||
| ^3A2 | 2 | 0.5604935 | 15.25181 | 123014.112 | 99.18 |
|
||
| ^3A2 | 3 | 0.5836991 | 15.88326 | 128107.141 | 99.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6360268110
|
||
2 ^1A1 -7.5392670702
|
||
3 ^1A1 -7.5265195458
|
||
1 ^3A1 -7.6564770058
|
||
2 ^3A1 -7.5567235950
|
||
3 ^3A1 -7.5307504056
|
||
1 ^1B1 -7.5930397137
|
||
2 ^1B1 -7.5123820090
|
||
3 ^1B1 -7.4620256434
|
||
1 ^3B1 -7.6196987453
|
||
2 ^3B1 -7.5211315968
|
||
3 ^3B1 -7.4703149701
|
||
1 ^1B2 -7.5930397137
|
||
2 ^1B2 -7.5123820090
|
||
3 ^1B2 -7.4620256434
|
||
1 ^3B2 -7.6196987453
|
||
2 ^3B2 -7.5211315968
|
||
3 ^3B2 -7.4703149701
|
||
1 ^1A2 -7.4667335998
|
||
2 ^1A2 -7.2098573755
|
||
3 ^1A2 -7.1862527797
|
||
1 ^3A2 -7.4657890279
|
||
2 ^3A2 -7.2102189634
|
||
3 ^3A2 -7.1870134142
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
Total RSTAR energy: -7.7707125039
|
||
Total CCSD energy: -7.7793864487
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1257715 | 3.42242 | 27603.653 | 91.03 |
|
||
| ^1A1 | 2 | 0.2234248 | 6.07970 | 49036.075 | 90.29 |
|
||
| ^1A1 | 3 | 0.2380381 | 6.47734 | 52243.314 | 91.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1120452 | 3.04891 | 24591.083 | 98.81 |
|
||
| ^3A1 | 2 | 0.2088017 | 5.68178 | 45826.681 | 98.08 |
|
||
| ^3A1 | 3 | 0.2342114 | 6.37322 | 51403.449 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1682462 | 4.57821 | 36925.767 | 90.08 |
|
||
| ^1B1 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
|
||
| ^1B1 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1464559 | 3.98527 | 32143.354 | 98.38 |
|
||
| ^3B1 | 2 | 0.2439355 | 6.63782 | 53537.647 | 97.68 |
|
||
| ^3B1 | 3 | 0.2920566 | 7.94726 | 64099.013 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1682462 | 4.57821 | 36925.767 | 90.08 |
|
||
| ^1B2 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
|
||
| ^1B2 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1464559 | 3.98527 | 32143.354 | 98.38 |
|
||
| ^3B2 | 2 | 0.2439355 | 6.63782 | 53537.647 | 97.68 |
|
||
| ^3B2 | 3 | 0.2920566 | 7.94726 | 64099.013 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2957078 | 8.04662 | 64900.357 | 90.31 |
|
||
| ^1A2 | 2 | 0.5211946 | 14.18243 | 114388.984 | 34.72 |
|
||
| ^1A2 | 3 | 0.5660203 | 15.40219 | 124227.085 | 74.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2957512 | 8.04780 | 64909.891 | 97.58 |
|
||
| ^3A2 | 2 | 0.5517814 | 15.01474 | 121102.022 | 97.71 |
|
||
| ^3A2 | 3 | 0.5733074 | 15.60049 | 125826.433 | 97.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6536149503
|
||
2 ^1A1 -7.5559616495
|
||
3 ^1A1 -7.5413483952
|
||
1 ^3A1 -7.6673412285
|
||
2 ^3A1 -7.5705847238
|
||
3 ^3A1 -7.5451750984
|
||
1 ^1B1 -7.6111402722
|
||
2 ^1B1 -7.5277235310
|
||
3 ^1B1 -7.4801932465
|
||
1 ^3B1 -7.6329305499
|
||
2 ^3B1 -7.5354509784
|
||
3 ^3B1 -7.4873298514
|
||
1 ^1B2 -7.6111402722
|
||
2 ^1B2 -7.5277235310
|
||
3 ^1B2 -7.4801932465
|
||
1 ^3B2 -7.6329305499
|
||
2 ^3B2 -7.5354509784
|
||
3 ^3B2 -7.4873298514
|
||
1 ^1A2 -7.4836786602
|
||
2 ^1A2 -7.2581918843
|
||
3 ^1A2 -7.2133661984
|
||
1 ^3A2 -7.4836352233
|
||
2 ^3A2 -7.2276050293
|
||
3 ^3A2 -7.2060790293
|
||
|
||
|
||
Total SCF energy: -7.7396354154
|
||
Total RSTAR energy: -7.7793864487
|
||
Total CC3 energy: -7.7793864484
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1257715 | 3.42242 | 27603.654 | 91.03 |
|
||
| ^1A1 | 2 | 0.2234248 | 6.07970 | 49036.075 | 90.29 |
|
||
| ^1A1 | 3 | 0.2380381 | 6.47734 | 52243.314 | 91.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1120452 | 3.04891 | 24591.083 | 98.81 |
|
||
| ^3A1 | 2 | 0.2088017 | 5.68178 | 45826.682 | 98.08 |
|
||
| ^3A1 | 3 | 0.2342114 | 6.37322 | 51403.450 | 97.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1682462 | 4.57821 | 36925.768 | 90.08 |
|
||
| ^1B1 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
|
||
| ^1B1 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1464559 | 3.98527 | 32143.355 | 98.38 |
|
||
| ^3B1 | 2 | 0.2439355 | 6.63782 | 53537.648 | 97.68 |
|
||
| ^3B1 | 3 | 0.2920566 | 7.94726 | 64099.014 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1682462 | 4.57821 | 36925.768 | 90.08 |
|
||
| ^1B2 | 2 | 0.2516629 | 6.84810 | 55233.626 | 90.72 |
|
||
| ^1B2 | 3 | 0.2991932 | 8.14146 | 65665.317 | 90.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1464559 | 3.98527 | 32143.355 | 98.38 |
|
||
| ^3B2 | 2 | 0.2439355 | 6.63782 | 53537.648 | 97.68 |
|
||
| ^3B2 | 3 | 0.2920566 | 7.94726 | 64099.014 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2957078 | 8.04662 | 64900.358 | 90.31 |
|
||
| ^1A2 | 2 | 0.5211946 | 14.18243 | 114388.984 | 34.72 |
|
||
| ^1A2 | 3 | 0.5660203 | 15.40219 | 124227.085 | 74.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2957512 | 8.04780 | 64909.891 | 97.58 |
|
||
| ^3A2 | 2 | 0.5517814 | 15.01474 | 121102.023 | 97.71 |
|
||
| ^3A2 | 3 | 0.5733074 | 15.60049 | 125826.434 | 97.52 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6536149471
|
||
2 ^1A1 -7.5559616473
|
||
3 ^1A1 -7.5413483927
|
||
1 ^3A1 -7.6673412282
|
||
2 ^3A1 -7.5705847213
|
||
3 ^3A1 -7.5451750951
|
||
1 ^1B1 -7.6111402706
|
||
2 ^1B1 -7.5277235295
|
||
3 ^1B1 -7.4801932450
|
||
1 ^3B1 -7.6329305477
|
||
2 ^3B1 -7.5354509752
|
||
3 ^3B1 -7.4873298482
|
||
1 ^1B2 -7.6111402706
|
||
2 ^1B2 -7.5277235295
|
||
3 ^1B2 -7.4801932450
|
||
1 ^3B2 -7.6329305477
|
||
2 ^3B2 -7.5354509752
|
||
3 ^3B2 -7.4873298482
|
||
1 ^1A2 -7.4836786587
|
||
2 ^1A2 -7.2581918841
|
||
3 ^1A2 -7.2133661970
|
||
1 ^3A2 -7.4836352201
|
||
2 ^3A2 -7.2276050264
|
||
3 ^3A2 -7.2060790262
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 814.063 215.181
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:30 2020
|
||
Host name : nazare101
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 13 minutes 38 seconds
|
||
Total wall time used in DALTON: 3 minutes 36 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:30 2020
|
||
Host name : nazare101
|