8774 lines
369 KiB
Plaintext
8774 lines
369 KiB
Plaintext
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||
|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
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.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
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,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
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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|
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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)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
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)
|
||
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)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
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)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
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)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
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)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
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)
|
||
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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||
|
||
Date and time (Linux) : Wed Jan 22 21:02:36 2020
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||
Host name : nazare087.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIF/QZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
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
|
||
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
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
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||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 1.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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|
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|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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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
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/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
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.32363627 Isotope 1
|
||
3 : 0.00000000 0.00000000 -0.87636373 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
F 18.998403
|
||
|
||
Total mass: 26.014408 amu
|
||
Natural abundance: 92.500 %
|
||
|
||
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]
|
||
F 1 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 12.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8763637289
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3236362711
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li F
|
||
------ ------
|
||
Li : 0.000000
|
||
F : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "F " and "Li ".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F Li 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.066131 0.000000 1.000000 0.000000
|
||
IC 2.066131 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 244601.66 MHz ( 8.159033 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 22.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
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 F s 71
|
||
32 F s 72
|
||
33 F s 73
|
||
34 F s 74
|
||
35 F s 75
|
||
36 F pz 78
|
||
37 F pz 81
|
||
38 F pz 84
|
||
39 F pz 87
|
||
40 F dxx 88
|
||
41 F dyy 91
|
||
42 F dzz 93
|
||
43 F dxx 94
|
||
44 F dyy 97
|
||
45 F dzz 99
|
||
46 F dxx 100
|
||
47 F dyy 103
|
||
48 F dzz 105
|
||
49 F fxxz 108
|
||
50 F fyyz 113
|
||
51 F fzzz 115
|
||
52 F fxxz 118
|
||
53 F fyyz 123
|
||
54 F fzzz 125
|
||
55 F g500 126
|
||
56 F g500 129
|
||
57 F g500 131
|
||
58 F g500 136
|
||
59 F g500 138
|
||
60 F g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 Li px 6
|
||
62 Li px 9
|
||
63 Li px 12
|
||
64 Li px 15
|
||
65 Li dxz 20
|
||
66 Li dxz 26
|
||
67 Li dxz 32
|
||
68 Li fxxx 36
|
||
69 Li fxyy 39
|
||
70 Li fxzz 41
|
||
71 Li fxxx 46
|
||
72 Li fxyy 49
|
||
73 Li fxzz 51
|
||
74 Li g500 58
|
||
75 Li g500 63
|
||
76 Li g500 65
|
||
77 F px 76
|
||
78 F px 79
|
||
79 F px 82
|
||
80 F px 85
|
||
81 F dxz 90
|
||
82 F dxz 96
|
||
83 F dxz 102
|
||
84 F fxxx 106
|
||
85 F fxyy 109
|
||
86 F fxzz 111
|
||
87 F fxxx 116
|
||
88 F fxyy 119
|
||
89 F fxzz 121
|
||
90 F g500 128
|
||
91 F g500 133
|
||
92 F g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 Li py 7
|
||
94 Li py 10
|
||
95 Li py 13
|
||
96 Li py 16
|
||
97 Li dyz 22
|
||
98 Li dyz 28
|
||
99 Li dyz 34
|
||
100 Li fxxy 37
|
||
101 Li fyyy 42
|
||
102 Li fyzz 44
|
||
103 Li fxxy 47
|
||
104 Li fyyy 52
|
||
105 Li fyzz 54
|
||
106 Li g500 60
|
||
107 Li g500 67
|
||
108 Li g500 69
|
||
109 F py 77
|
||
110 F py 80
|
||
111 F py 83
|
||
112 F py 86
|
||
113 F dyz 92
|
||
114 F dyz 98
|
||
115 F dyz 104
|
||
116 F fxxy 107
|
||
117 F fyyy 112
|
||
118 F fyzz 114
|
||
119 F fxxy 117
|
||
120 F fyyy 122
|
||
121 F fyzz 124
|
||
122 F g500 130
|
||
123 F g500 137
|
||
124 F g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 Li dxy 19
|
||
126 Li dxy 25
|
||
127 Li dxy 31
|
||
128 Li fxyz 40
|
||
129 Li fxyz 50
|
||
130 Li g500 57
|
||
131 Li g500 62
|
||
132 Li g500 64
|
||
133 F dxy 89
|
||
134 F dxy 95
|
||
135 F dxy 101
|
||
136 F fxyz 110
|
||
137 F fxyz 120
|
||
138 F g500 127
|
||
139 F g500 132
|
||
140 F g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.28363525 0.72092886 2.40475982
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.77 seconds
|
||
Total CPU time used in HERMIT: 5.08 seconds
|
||
Total wall time used in HERMIT: 2.55 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.394731 -3.158043 -1.247899 -0.404883 -0.177688
|
||
-0.105956
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.747648 -0.112352
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.747648 -0.112352
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 21:02:38 2020
|
||
Host name : nazare087.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 12
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 6 | 4 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 12 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.24 seconds
|
||
WALL time used in FORMSUP is 0.66 seconds
|
||
@ 1 -103.771851089 5.91D+00 -1.04D+02 4 1 1 0
|
||
Virial theorem: -V/T = 1.897107
|
||
@ MULPOP Li 0.99; F -0.99;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.681075242 1.15D+00 -9.09D-01 4 1 1 0
|
||
Virial theorem: -V/T = 1.937375
|
||
@ MULPOP Li -0.20; F 0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.820091764 4.44D-01 -1.39D-01 4 1 1 0
|
||
Virial theorem: -V/T = 1.937441
|
||
@ MULPOP Li -0.56; F 0.56;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.910005089 4.24D-01 -8.99D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.947634
|
||
@ MULPOP Li -0.79; F 0.79;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -104.960792266 3.79D-01 -5.08D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.949773
|
||
@ MULPOP Li -0.91; F 0.91;
|
||
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -105.026949756 3.29D-01 -6.62D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.956928
|
||
@ MULPOP Li -1.14; F 1.14;
|
||
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -105.045583094 1.75D-01 -1.86D-02 4 1 1 0
|
||
Virial theorem: -V/T = 1.957408
|
||
@ MULPOP Li -1.23; F 1.23;
|
||
7 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -105.053178025 4.32D-02 -7.59D-03 4 1 1 0
|
||
Virial theorem: -V/T = 1.958021
|
||
@ MULPOP Li -1.32; F 1.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -105.053331640 2.02D-02 -1.54D-04 4 1 1 0
|
||
Virial theorem: -V/T = 1.958417
|
||
@ MULPOP Li -1.32; F 1.32;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -105.053367053 8.20D-03 -3.54D-05 4 1 1 0
|
||
Virial theorem: -V/T = 1.958661
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -105.053373954 1.24D-03 -6.90D-06 4 1 1 0
|
||
Virial theorem: -V/T = 1.958602
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -105.053374269 2.00D-04 -3.15D-07 4 1 1 0
|
||
Virial theorem: -V/T = 1.958602
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 13 -105.053374277 3.56D-05 -7.21D-09 4 1 1 0
|
||
Virial theorem: -V/T = 1.958600
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 14 -105.053374277 5.99D-06 -2.39D-10 4 1 1 0
|
||
Virial theorem: -V/T = 1.958600
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 15 -105.053374277 1.92D-06 -6.25D-12 4 1 1 0
|
||
Virial theorem: -V/T = 1.958600
|
||
@ MULPOP Li -1.33; F 1.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 16 -105.053374277 4.77D-07 -4.55D-13 4 1 1 0
|
||
|
||
@ *** DIIS converged in 16 iterations !
|
||
@ Converged SCF energy, gradient: -105.053374276880 4.77D-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 : 12
|
||
Orbital occupations : 4 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.69732961 -3.51988242 -1.56714308 -0.26133035 0.02301843
|
||
0.04039409 0.10620857 0.11734053 0.17146492 0.17843473
|
||
0.24304685 0.30668662 0.41219846 0.45259539 0.47179998
|
||
0.49930579 0.55667404 0.67681774 0.83899922 0.93465266
|
||
0.95062857 1.14927770 1.16054803 1.25157255
|
||
|
||
2 B1 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
|
||
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
|
||
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
|
||
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
|
||
4.56266869
|
||
|
||
3 B2 -1.11352833 0.03350822 0.11798776 0.17460697 0.32105322
|
||
0.45502369 0.48415958 0.49633129 0.68170192 0.96289529
|
||
1.07604432 1.23450708 1.26146203 1.34591714 1.36274569
|
||
1.75742842 2.18926706 2.50444125 3.68113987 4.01679892
|
||
4.56266869
|
||
|
||
4 A2 0.17146492 0.45259539 0.49930579 0.95062857 1.16054803
|
||
1.25157255 1.33870101 1.86173552 2.53230985 4.65643401
|
||
5.87236572 11.35938780 11.62185587 14.77119795 15.19256018
|
||
31.55366493
|
||
|
||
E(LUMO) : 0.02301843 au (symmetry 1)
|
||
- E(HOMO) : -0.26133035 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28434879 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.808 1.181
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -105.053374276880
|
||
@ Nuclear repulsion: 22.500000000000
|
||
@ Electronic energy: -127.553374276880
|
||
|
||
@ Final gradient norm: 0.000000477159
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 21:02:39 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.0014 -1.0665 0.1272 0.0673 -0.0339 -0.0430 -0.0413
|
||
2 Li :s 0.0042 -0.2719 -0.3687 0.3907 -0.0918 -0.1787 -0.0432
|
||
3 Li :s -0.0067 -0.9635 -0.0455 -0.1179 -17.8690 -20.3539 -32.4018
|
||
4 Li :s -0.0007 -0.8164 -0.0050 0.0503 37.6362 32.6387 74.7315
|
||
5 Li :s -0.0000 0.0258 -0.0002 -0.0716 -4.3439 -3.8883 -5.4889
|
||
6 Li :pz -0.0032 -0.3077 -0.0417 0.4802 -0.0653 -0.0815 0.2110
|
||
7 Li :pz 0.0046 0.2458 0.0417 0.0857 2.0242 -1.4036 6.4991
|
||
8 Li :pz 0.0001 0.0031 0.0012 -0.0135 0.5431 -0.7315 2.5175
|
||
9 Li :pz -0.0000 -0.0005 -0.0004 -0.0014 -0.8747 1.1073 -1.1653
|
||
10 Li :dxx -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
|
||
11 Li :dyy -0.0002 0.0486 0.0193 -0.0377 -0.0427 0.0350 -0.2070
|
||
12 Li :dzz -0.0007 -0.0061 0.0040 0.0440 0.0902 -0.0851 0.3873
|
||
13 Li :dxx 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
|
||
14 Li :dyy 0.0016 0.2422 0.0061 -0.0522 -0.6949 0.2032 -1.8361
|
||
15 Li :dzz 0.0018 0.2830 0.0051 -0.0666 -0.6933 0.1451 -2.3916
|
||
16 Li :dxx 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
|
||
17 Li :dyy 0.0002 0.1282 0.0017 -0.0478 -4.1952 -3.5365 -8.7450
|
||
18 Li :dzz 0.0002 0.1263 0.0007 -0.0715 -4.2252 -3.4352 -8.6436
|
||
19 Li :fxxz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
|
||
20 Li :fyyz -0.0006 -0.0284 0.0003 0.0160 -0.1295 0.0529 -0.3677
|
||
21 Li :fzzz -0.0008 -0.0405 -0.0054 0.0331 -0.1030 0.0120 -0.2677
|
||
22 Li :fxxz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
|
||
23 Li :fyyz -0.0003 -0.0167 -0.0047 0.0013 -0.2066 0.1691 -0.6833
|
||
24 Li :fzzz -0.0003 -0.0143 -0.0040 -0.0064 -0.2082 0.1705 -0.7048
|
||
26 Li :g500 -0.0001 -0.0072 0.0003 -0.0020 0.0194 -0.0024 0.0152
|
||
27 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
|
||
29 Li :g500 -0.0002 -0.0114 0.0011 0.0019 0.0257 -0.0103 0.0844
|
||
30 Li :g500 -0.0001 -0.0102 -0.0001 0.0055 0.0174 -0.0148 0.0841
|
||
31 F :s -1.0015 0.0111 0.0025 0.0043 -0.0022 0.0021 -0.0055
|
||
32 F :s -0.0087 -0.4435 -0.8760 0.3403 -0.0247 -0.0606 -0.0455
|
||
33 F :s -0.0018 -0.0574 -0.0088 0.0379 0.0132 -0.0526 0.0732
|
||
34 F :s 0.0035 0.2916 -0.0368 -0.0945 -0.2110 -0.0535 -0.5775
|
||
35 F :s 0.0131 0.6930 -0.1111 -0.4078 -1.3407 1.7516 -5.4521
|
||
36 F :pz 0.0140 0.3373 -0.4089 -0.5579 0.1387 0.1121 -0.1866
|
||
37 F :pz -0.0068 0.0082 0.0005 -0.0285 -0.0593 -0.0123 -0.1636
|
||
38 F :pz -0.0069 -0.2706 0.1375 0.0864 0.2909 0.0680 0.7967
|
||
39 F :pz -0.0039 -0.1588 0.1092 -0.0689 0.1464 0.0121 0.5261
|
||
43 F :dxx -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
|
||
44 F :dyy -0.0012 0.0109 -0.0044 -0.0010 0.0015 -0.0041 0.0037
|
||
45 F :dzz 0.0019 -0.0495 0.0070 0.0233 -0.0024 -0.0059 0.0126
|
||
46 F :dxx -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
|
||
47 F :dyy -0.0007 -0.0134 -0.0034 0.0059 -0.0168 -0.0493 -0.0094
|
||
48 F :dzz -0.0004 0.0254 0.0002 -0.0271 -0.0202 -0.0448 -0.0401
|
||
52 F :fxxz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
|
||
53 F :fyyz 0.0001 0.0088 -0.0056 -0.0077 -0.0226 -0.0071 -0.0596
|
||
54 F :fzzz -0.0000 0.0060 -0.0074 -0.0041 -0.0224 -0.0075 -0.0569
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 Li :s 0.1334 0.0000 -0.1565 0.0706 0.0358 0.0962 -0.0000
|
||
2 Li :s 0.5563 0.0000 -0.2985 0.5614 -0.2122 0.2935 -0.0000
|
||
3 Li :s -33.7288 0.0000 -32.7088 50.6123 14.9779 -58.2092 -0.0000
|
||
4 Li :s 51.3438 -0.0000 53.2787 -89.5157 -76.3352 87.3106 0.0000
|
||
5 Li :s -4.1855 0.0000 -3.5891 5.0991 3.4293 -4.2623 -0.0000
|
||
6 Li :pz 0.1819 0.0000 0.0756 0.1947 -0.1872 -0.0070 -0.0000
|
||
7 Li :pz -2.4700 0.0000 -1.4295 -0.8932 -18.0388 -6.8803 -0.0000
|
||
8 Li :pz -1.7807 0.0000 -1.1217 0.3344 -3.9513 -1.7426 -0.0000
|
||
9 Li :pz 0.8649 -0.0000 0.4376 -0.1204 1.0360 0.4410 0.0000
|
||
10 Li :dxx 0.0612 -0.4043 -0.1381 -0.0453 0.7167 -0.6186 0.7948
|
||
11 Li :dyy 0.0612 0.4043 -0.1381 -0.0453 0.7167 -0.6186 -0.7948
|
||
12 Li :dzz -0.3854 -0.0000 0.3003 0.5664 -1.1164 -0.9137 0.0000
|
||
13 Li :dxx 0.1528 1.8352 0.9326 1.1930 3.8339 2.9541 -3.6336
|
||
14 Li :dyy 0.1528 -1.8352 0.9326 1.1930 3.8339 2.9541 3.6336
|
||
15 Li :dzz 1.4689 -0.0000 -1.6640 -1.6274 6.1807 1.3253 0.0000
|
||
16 Li :dxx -5.4610 -0.9059 -6.5311 10.4205 10.1563 -10.9996 0.7909
|
||
17 Li :dyy -5.4610 0.9059 -6.5311 10.4205 10.1563 -10.9996 -0.7909
|
||
18 Li :dzz -6.0540 0.0000 -5.2630 11.3828 9.8217 -10.4758 -0.0000
|
||
19 Li :fxxz 0.0635 0.0141 0.0942 0.1417 0.9698 -0.0046 0.0982
|
||
20 Li :fyyz 0.0635 -0.0141 0.0942 0.1417 0.9698 -0.0046 -0.0982
|
||
21 Li :fzzz 0.0204 -0.0000 0.0405 0.1747 0.6593 -0.1548 0.0000
|
||
22 Li :fxxz 0.3611 -0.0338 0.1565 0.0374 1.9774 1.1018 -0.3090
|
||
23 Li :fyyz 0.3611 0.0338 0.1565 0.0374 1.9774 1.1018 0.3090
|
||
24 Li :fzzz 0.3076 -0.0000 0.2128 0.0232 2.0281 0.6338 0.0000
|
||
25 Li :g500 0.0228 -0.1408 -0.0659 -0.0510 0.0384 -0.1532 0.2698
|
||
26 Li :g500 0.0456 0.0000 -0.1317 -0.1020 0.0767 -0.3065 -0.0000
|
||
27 Li :g500 -0.0837 -0.1394 0.0632 0.1292 -0.1919 -0.3118 0.2693
|
||
28 Li :g500 0.0228 0.1408 -0.0659 -0.0510 0.0384 -0.1532 -0.2698
|
||
29 Li :g500 -0.0837 0.1394 0.0632 0.1292 -0.1919 -0.3118 -0.2693
|
||
30 Li :g500 -0.1167 -0.0000 0.1261 0.1890 -0.2566 -0.2166 0.0000
|
||
31 F :s 0.0063 0.0000 0.0089 0.0057 0.0136 0.0241 0.0000
|
||
32 F :s 0.1595 0.0000 0.0921 0.0788 -0.0937 -0.0477 0.0000
|
||
33 F :s -0.0714 -0.0000 -0.0856 -0.0081 -0.2257 -0.4346 -0.0000
|
||
34 F :s -0.4361 -0.0000 0.1328 0.6450 0.9465 -1.6924 -0.0000
|
||
35 F :s 4.0506 -0.0000 1.2615 -1.0304 16.0416 12.2081 0.0000
|
||
36 F :pz -0.3135 0.0000 -0.0187 -0.4858 -0.0212 -0.0162 -0.0000
|
||
37 F :pz -0.0428 -0.0000 -0.0446 0.1517 0.3123 -0.0916 0.0000
|
||
38 F :pz 0.1234 0.0000 0.2226 -0.7526 -1.5400 0.4795 -0.0000
|
||
39 F :pz -0.3346 0.0000 -0.0267 -0.4203 -1.3268 1.2651 -0.0000
|
||
42 F :dzz -0.0043 -0.0000 -0.0026 -0.0043 -0.0021 -0.0124 -0.0000
|
||
43 F :dxx -0.0044 -0.0021 -0.0079 0.0032 -0.0190 -0.0295 -0.0052
|
||
44 F :dyy -0.0044 0.0021 -0.0079 0.0032 -0.0190 -0.0295 0.0052
|
||
45 F :dzz -0.0032 -0.0000 -0.0003 -0.0009 -0.0153 -0.0434 -0.0000
|
||
46 F :dxx -0.1308 -0.0121 -0.0389 0.1093 -0.0820 -0.5695 -0.0440
|
||
47 F :dyy -0.1308 0.0121 -0.0389 0.1093 -0.0820 -0.5695 0.0440
|
||
48 F :dzz -0.1477 0.0000 -0.0734 0.0796 -0.0076 -0.6324 -0.0000
|
||
52 F :fxxz -0.0167 0.0014 -0.0204 0.0612 0.1110 -0.0399 0.0032
|
||
53 F :fyyz -0.0167 -0.0014 -0.0204 0.0612 0.1110 -0.0399 -0.0032
|
||
54 F :fzzz -0.0158 -0.0000 -0.0164 0.0637 0.1043 -0.0345 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
|
||
2 Li :px 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
|
||
3 Li :px 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
|
||
4 Li :px -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
|
||
5 Li :dxz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
|
||
6 Li :dxz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
|
||
7 Li :dxz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
|
||
8 Li :fxxx -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
|
||
9 Li :fxyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
|
||
10 Li :fxzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
|
||
11 Li :fxxx -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
|
||
12 Li :fxyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
|
||
13 Li :fxzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
|
||
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
|
||
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
|
||
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
|
||
17 F :px -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
|
||
18 F :px -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
|
||
19 F :px 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
|
||
20 F :px 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
|
||
22 F :dxz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
|
||
23 F :dxz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
|
||
27 F :fxxx -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
|
||
28 F :fxyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
|
||
29 F :fxzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :px 0.0000 0.2894 0.2570 -0.3290
|
||
2 Li :px -0.0000 28.9210 -31.2423 -6.9422
|
||
3 Li :px -0.0000 2.9439 -1.5278 0.7439
|
||
4 Li :px 0.0000 -0.6573 0.2890 -0.2094
|
||
5 Li :dxz -0.0000 3.0526 -6.5695 0.6008
|
||
6 Li :dxz -0.0000 3.7130 9.0828 -4.4749
|
||
7 Li :dxz -0.0000 -0.6253 -1.1309 0.5379
|
||
8 Li :fxxx 0.0830 -0.9640 1.0334 0.1103
|
||
9 Li :fxyy -0.2490 -0.9640 1.0334 0.1103
|
||
10 Li :fxzz 0.0000 0.5753 -0.6875 0.5599
|
||
11 Li :fxxx -0.2636 -2.7936 2.6554 0.4164
|
||
12 Li :fxyy 0.7909 -2.7936 2.6554 0.4164
|
||
13 Li :fxzz 0.0000 -2.1590 1.9255 -0.3427
|
||
14 Li :g500 -0.0044 0.1689 -1.4429 0.0694
|
||
15 Li :g500 0.0133 0.1689 -1.4429 0.0694
|
||
16 Li :g500 -0.0000 0.4743 -1.7134 0.3479
|
||
17 F :px 0.0000 -0.4375 0.0602 -0.3231
|
||
18 F :px -0.0000 0.5348 -0.2368 0.9051
|
||
19 F :px 0.0000 -2.4032 1.1343 -4.0109
|
||
20 F :px 0.0000 -15.6318 18.3863 6.1768
|
||
21 F :dxz 0.0000 -0.0069 -0.0023 0.0178
|
||
22 F :dxz 0.0000 0.0061 -0.0256 0.0049
|
||
23 F :dxz -0.0000 0.3443 -0.3915 -0.2272
|
||
24 F :fxxx 0.0005 -0.0006 0.0018 0.0132
|
||
25 F :fxyy -0.0015 -0.0006 0.0018 0.0132
|
||
27 F :fxxx -0.0032 0.1696 -0.0656 0.3826
|
||
28 F :fxyy 0.0095 0.1696 -0.0656 0.3826
|
||
29 F :fxzz -0.0000 0.1605 -0.0451 0.3986
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py -0.2173 0.0064 -0.0127 -0.0532 0.0083 -0.1201 -0.1130
|
||
2 Li :py 0.4482 1.5858 -4.6440 0.1164 -11.7394 -1.1142 -8.9610
|
||
3 Li :py 0.0124 0.7796 -2.8298 -0.2157 -3.5674 -0.7522 -0.6114
|
||
4 Li :py -0.0024 -1.3777 1.4098 0.0991 1.0253 0.2108 0.1130
|
||
5 Li :dyz -0.0452 0.2228 -0.8387 0.8392 -1.8742 -1.7003 -2.3291
|
||
6 Li :dyz 0.0312 0.1580 0.6142 -3.8240 -0.0991 6.2709 6.0513
|
||
7 Li :dyz -0.0042 -0.0870 -0.2982 1.8124 0.1459 -1.3566 -1.1426
|
||
8 Li :fxxy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
|
||
9 Li :fyyy -0.0337 -0.0645 0.1785 0.0245 0.4393 0.1474 0.1035
|
||
10 Li :fyzz -0.0468 0.0440 -0.1201 0.0118 -0.3403 -0.2175 -0.0332
|
||
11 Li :fxxy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
|
||
12 Li :fyyy -0.0345 -0.1822 0.5328 -0.0279 1.4323 0.0695 0.9961
|
||
13 Li :fyzz -0.0296 -0.1498 0.4274 0.0669 1.0636 0.8105 -0.1289
|
||
14 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
|
||
15 Li :g500 -0.0016 0.0126 -0.1210 0.3076 -0.1974 -0.4530 -0.6783
|
||
16 Li :g500 -0.0034 0.0354 -0.1869 0.3140 -0.3716 -0.4723 -0.7916
|
||
17 F :py -1.0161 0.0439 0.1607 0.0073 -0.1986 -0.0826 -0.0123
|
||
18 F :py -0.0513 0.0591 -0.1310 -0.0780 -0.3282 -0.3742 0.3698
|
||
19 F :py 0.1809 -0.2456 0.5995 0.2952 1.3783 1.6446 -1.4929
|
||
20 F :py 0.1156 -0.9162 2.6759 -0.3243 7.1851 -0.0844 6.3848
|
||
22 F :dyz 0.0189 -0.0001 -0.0035 -0.0004 -0.0025 0.0158 0.0079
|
||
23 F :dyz 0.0181 0.0227 -0.0623 -0.0249 -0.1576 0.0346 -0.0237
|
||
27 F :fxxy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
|
||
28 F :fyyy -0.0159 0.0200 -0.0473 -0.0242 -0.1083 -0.1517 0.1465
|
||
29 F :fyzz -0.0250 0.0202 -0.0453 -0.0246 -0.1078 -0.1575 0.1543
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :py -0.0000 0.2894 0.2570 -0.3290
|
||
2 Li :py 0.0000 28.9210 -31.2423 -6.9422
|
||
3 Li :py 0.0000 2.9439 -1.5278 0.7439
|
||
4 Li :py -0.0000 -0.6573 0.2890 -0.2094
|
||
5 Li :dyz 0.0000 3.0526 -6.5695 0.6008
|
||
6 Li :dyz -0.0000 3.7130 9.0828 -4.4749
|
||
7 Li :dyz -0.0000 -0.6253 -1.1309 0.5379
|
||
8 Li :fxxy -0.2490 -0.9640 1.0334 0.1103
|
||
9 Li :fyyy 0.0830 -0.9640 1.0334 0.1103
|
||
10 Li :fyzz 0.0000 0.5753 -0.6875 0.5599
|
||
11 Li :fxxy 0.7909 -2.7936 2.6554 0.4164
|
||
12 Li :fyyy -0.2636 -2.7936 2.6554 0.4164
|
||
13 Li :fyzz -0.0000 -2.1590 1.9255 -0.3427
|
||
14 Li :g500 0.0133 0.1689 -1.4429 0.0694
|
||
15 Li :g500 -0.0044 0.1689 -1.4429 0.0694
|
||
16 Li :g500 0.0000 0.4743 -1.7134 0.3479
|
||
17 F :py 0.0000 -0.4375 0.0602 -0.3231
|
||
18 F :py 0.0000 0.5348 -0.2368 0.9051
|
||
19 F :py -0.0000 -2.4032 1.1343 -4.0109
|
||
20 F :py -0.0000 -15.6318 18.3863 6.1768
|
||
21 F :dyz 0.0000 -0.0069 -0.0023 0.0178
|
||
22 F :dyz 0.0000 0.0061 -0.0256 0.0049
|
||
23 F :dyz 0.0000 0.3443 -0.3915 -0.2272
|
||
24 F :fxxy -0.0015 -0.0006 0.0018 0.0132
|
||
25 F :fyyy 0.0005 -0.0006 0.0018 0.0132
|
||
27 F :fxxy 0.0095 0.1696 -0.0656 0.3826
|
||
28 F :fyyy -0.0032 0.1696 -0.0656 0.3826
|
||
29 F :fyzz 0.0000 0.1605 -0.0451 0.3986
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy 0.8087 -1.5897 0.7889 -2.9927 -0.3038 -0.0000 0.3597
|
||
2 Li :dxy -3.6705 7.2671 -4.3199 10.9777 2.7009 0.0000 -1.9951
|
||
3 Li :dxy 1.8118 -1.5817 0.8312 -1.4158 -0.2911 -0.0000 0.2111
|
||
4 Li :fxyz -0.0281 -0.1964 -0.5118 -0.2954 1.1514 -0.0000 -1.3389
|
||
5 Li :fxyz 0.0676 0.6180 1.2043 0.2183 -0.6855 0.0000 0.8288
|
||
6 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 -0.2887 0.1446
|
||
7 Li :g500 0.2815 -0.5396 0.3377 -1.0012 -0.3766 0.2887 0.1446
|
||
8 Li :g500 0.2789 -0.5386 0.3202 -1.0570 0.3207 -0.0000 0.5655
|
||
9 F :dxy 0.0001 0.0027 -0.0045 -0.0094 0.0178 0.0000 -0.0087
|
||
10 F :dxy 0.0043 0.0105 0.0149 -0.0190 -0.0300 0.0000 0.0020
|
||
11 F :dxy 0.0242 0.0880 0.1605 -0.0502 -0.4497 -0.0000 0.0875
|
||
13 F :fxyz -0.0027 -0.0064 -0.0081 0.0182 0.0116 0.0000 -0.0260
|
||
14 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 0.0002 -0.0045
|
||
15 F :g500 -0.0005 -0.0009 -0.0046 -0.0022 0.0143 -0.0002 -0.0045
|
||
16 F :g500 -0.0004 0.0003 -0.0053 -0.0043 0.0147 0.0000 -0.0048
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy 1.1707 1.3482 0.0383
|
||
2 Li :dxy -9.9850 3.1704 3.3425
|
||
3 Li :dxy 0.9801 -0.2631 -0.3107
|
||
4 Li :fxyz 0.3622 1.4813 0.0011
|
||
5 Li :fxyz -0.1825 -0.6028 -0.0312
|
||
6 Li :g500 1.0820 -0.4409 -0.3692
|
||
7 Li :g500 1.0820 -0.4409 -0.3692
|
||
8 Li :g500 1.1339 -0.1073 -0.4827
|
||
9 F :dxy -0.0152 0.0048 -0.0597
|
||
10 F :dxy -0.0434 -0.2029 0.0163
|
||
11 F :dxy -0.2946 -2.2061 -0.0440
|
||
12 F :fxyz 0.0070 -0.0013 -0.0771
|
||
13 F :fxyz 0.0078 0.0025 1.1110
|
||
14 F :g500 0.0014 0.0349 -0.0354
|
||
15 F :g500 0.0014 0.0349 -0.0354
|
||
16 F :g500 -0.0042 0.0315 -0.0543
|
||
|
||
Total CPU time used in SIRIUS : 2.90 seconds
|
||
Total wall time used in SIRIUS : 1.23 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 21:02:39 2020
|
||
Host name : nazare087.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.6973
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.5199
|
||
In total frozen-core per symmetry-class: 2 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -105.3313294395017721
|
||
Iter. 1: Coupled cluster CC2 energy : -105.3310770652971797
|
||
Iter. 2: Coupled cluster CC2 energy : -105.3365499657487163
|
||
Iter. 3: Coupled cluster CC2 energy : -105.3386347208015650
|
||
Iter. 4: Coupled cluster CC2 energy : -105.3383694185222055
|
||
Iter. 5: Coupled cluster CC2 energy : -105.3383162230683894
|
||
Iter. 6: Coupled cluster CC2 energy : -105.3383861446530148
|
||
Iter. 7: Coupled cluster CC2 energy : -105.3383777817205242
|
||
Iter. 8: Coupled cluster CC2 energy : -105.3383734179629414
|
||
Iter. 9: Coupled cluster CC2 energy : -105.3383742575920934
|
||
Iter. 10: Coupled cluster CC2 energy : -105.3383746364253568
|
||
Iter. 11: Coupled cluster CC2 energy : -105.3383748117930878
|
||
Iter. 12: Coupled cluster CC2 energy : -105.3383748523171306
|
||
Iter. 13: Coupled cluster CC2 energy : -105.3383748571220337
|
||
|
||
CC2 energy converged to within 0.10D-07 is -105.338374857122
|
||
Final 2-norm of the CC vector function: 2.46517529D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
|
||
Total MP2 energy: -105.3313294395
|
||
|
||
Total CC2 energy: -105.3383748571
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1544918578 4.2039372993
|
||
2 0.1728791587 4.7042812087
|
||
3 0.2004796930 5.4553299532
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.183882999345428
|
||
@@ 1 2 -105.165495698443593
|
||
@@ 1 3 -105.137895164096378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0714 %
|
||
|
||
Double Excitation Contribution : 6.9286 %
|
||
|
||
||T1||/||T2|| : 3.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.830137 |
|
||
| 1 1 | 2 2 | 58 | | -0.235622 |
|
||
| 1 1 | 3 2 | 59 | | -0.403248 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.095435 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.135120 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.080966 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.091491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192947
|
||
|
||
Printed all double excitations greater than 0.052645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7043 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8527 %
|
||
|
||
Double Excitation Contribution : 5.1473 %
|
||
|
||
||T1||/||T2|| : 4.2927
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.217582 |
|
||
| 1 1 | 2 2 | 58 | | 0.675300 |
|
||
| 1 1 | 4 2 | 60 | | -0.586366 |
|
||
| 1 1 | 7 2 | 63 | | -0.198936 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.074658 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.053154 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.049688 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.065187 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.096108 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.056266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.194785
|
||
|
||
Printed all double excitations greater than 0.045375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9327 %
|
||
|
||
Double Excitation Contribution : 6.0673 %
|
||
|
||
||T1||/||T2|| : 3.9347
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.279686 |
|
||
| 1 1 | 2 2 | 58 | | 0.553663 |
|
||
| 1 1 | 3 2 | 59 | | 0.199569 |
|
||
| 1 1 | 4 2 | 60 | | 0.469404 |
|
||
| 1 1 | 6 2 | 62 | | -0.391617 |
|
||
| 1 1 | 7 2 | 63 | | 0.330511 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.090028 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.062022 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.052385 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.083312 |
|
||
| 1 1 1 1 | 6 2 2 2 | 62 58 | 1949 | 0.053275 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.080045 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.051613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.193838
|
||
|
||
Printed all double excitations greater than 0.049264
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 58
|
||
Start vector guessed from diagonal
|
||
... selected element no. 59
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0680858869 1.8527112289
|
||
2 0.1413496485 3.8463195925
|
||
3 0.1971071217 5.3635576194
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.270288970176850
|
||
@@ 1 2 -105.197025208651013
|
||
@@ 1 3 -105.141267735412782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0753 % / 0.2881 %
|
||
|
||
||T1||/||T2|| : 16.5580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | -0.220452 |
|
||
| 1 1 | 2 2 | 58 | | -0.351538 |
|
||
| 1 1 | 3 2 | 59 | | 0.207888 |
|
||
| 1 1 | 4 2 | 60 | | 0.677957 |
|
||
| 1 1 | 7 2 | 63 | | 0.512963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.012439 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.012580 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.015291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
|
||
Printed all single excitations greater than 0.199636
|
||
|
||
|
||
Printed all double excitations greater than 0.012057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8463 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1083 % / 1.0774 %
|
||
|
||
||T1||/||T2|| : 9.1291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.777719 |
|
||
| 1 1 | 2 2 | 58 | | -0.255047 |
|
||
| 1 1 | 3 2 | 59 | | -0.493580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.036185 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | (-) 1768 | 0.025708 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.049009 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.039137 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.022520 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.025609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1594 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1057 % / 1.7349 %
|
||
|
||
||T1||/||T2|| : 7.3027
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.275780 |
|
||
| 1 1 | 2 2 | 58 | | 0.821270 |
|
||
| 1 1 | 4 2 | 60 | | 0.237987 |
|
||
| 1 1 | 6 2 | 62 | | -0.269772 |
|
||
| 1 1 | 7 2 | 63 | | 0.264090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | 0.032274 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.029848 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.046449 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.070658 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.056329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.198151
|
||
|
||
|
||
Printed all double excitations greater than 0.027134
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1574454857 4.2843096035
|
||
2 0.2339394243 6.3658155571
|
||
3 0.2576679716 7.0115021731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.180929371424014
|
||
@@ 2 2 -105.104435432800145
|
||
@@ 2 3 -105.080706885547087
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5478 %
|
||
|
||
Double Excitation Contribution : 7.4522 %
|
||
|
||
||T1||/||T2|| : 3.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.827503 |
|
||
| 2 1 | 2 2 | 33 | | 0.477098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094730 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.068398 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096744 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.117868 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.095678 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.062645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192404
|
||
|
||
Printed all double excitations greater than 0.054598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4710 %
|
||
|
||
Double Excitation Contribution : 7.5290 %
|
||
|
||
||T1||/||T2|| : 3.5046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.483808 |
|
||
| 2 1 | 2 2 | 33 | | 0.797393 |
|
||
| 2 1 | 4 2 | 35 | | -0.208131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | 0.073741 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | -0.061552 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.071661 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.059048 |
|
||
| 4 1 3 1 | 13 42 1 1 | 131 42 | 5625 | -0.072314 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.087919 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.111473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.192324
|
||
|
||
Printed all double excitations greater than 0.054878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9175 %
|
||
|
||
Double Excitation Contribution : 7.0825 %
|
||
|
||
||T1||/||T2|| : 3.6221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 34 | | 0.943289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192787
|
||
|
||
Printed all double excitations greater than 0.053226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1489305591 4.0526066654
|
||
2 0.2249025497 6.1199096893
|
||
3 0.2554750139 6.9518287601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.189444297979492
|
||
@@ 2 2 -105.113472307436439
|
||
@@ 2 3 -105.082899843191271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 1.2120 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.783915 |
|
||
| 2 1 | 2 2 | 33 | | 0.564168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035485 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.025572 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.038290 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.045326 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.042363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1023 % / 1.7330 %
|
||
|
||
||T1||/||T2|| : 7.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.587706 |
|
||
| 2 1 | 2 2 | 33 | | 0.697254 |
|
||
| 2 1 | 3 2 | 34 | | 0.248226 |
|
||
| 2 1 | 4 2 | 35 | | -0.281582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | -0.038231 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | -0.027557 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.041820 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.049908 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.041434 |
|
||
| 4 1 3 1 | 13 42 1 1 | 131 42 | (-) 5625 | 0.034478 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.030850 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.037323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1069 % / 1.3757 %
|
||
|
||
||T1||/||T2|| : 8.1515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.302978 |
|
||
| 2 1 | 3 2 | 34 | | 0.924237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.024353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1574454857 4.2843096035
|
||
2 0.2339394243 6.3658155571
|
||
3 0.2576679716 7.0115021731
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.180929371424014
|
||
@@ 3 2 -105.104435432800145
|
||
@@ 3 3 -105.080706885546988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5478 %
|
||
|
||
Double Excitation Contribution : 7.4522 %
|
||
|
||
||T1||/||T2|| : 3.5240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.827503 |
|
||
| 3 1 | 2 2 | 33 | | 0.477098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094730 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.068398 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096744 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.117868 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.095678 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.062645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.192404
|
||
|
||
Printed all double excitations greater than 0.054598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3658 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4710 %
|
||
|
||
Double Excitation Contribution : 7.5290 %
|
||
|
||
||T1||/||T2|| : 3.5046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.483808 |
|
||
| 3 1 | 2 2 | 33 | | 0.797393 |
|
||
| 3 1 | 4 2 | 35 | | -0.208131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.097409 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | 0.073741 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | -0.061552 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.071661 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.059048 |
|
||
| 1 1 3 1 | 53 42 1 1 | 131 42 | 5625 | -0.072314 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.087919 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.111473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.192324
|
||
|
||
Printed all double excitations greater than 0.054878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9175 %
|
||
|
||
Double Excitation Contribution : 7.0825 %
|
||
|
||
||T1||/||T2|| : 3.6221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 34 | | 0.943289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.086411 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.068410 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.093496 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.118633 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.107135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
Printed all single excitations greater than 0.192787
|
||
|
||
Printed all double excitations greater than 0.053226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1489305591 4.0526066654
|
||
2 0.2249025497 6.1199096893
|
||
3 0.2554750139 6.9518287601
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.189444297979492
|
||
@@ 3 2 -105.113472307436467
|
||
@@ 3 3 -105.082899843191143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 1.2120 %
|
||
|
||
||T1||/||T2|| : 8.6792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.783915 |
|
||
| 3 1 | 2 2 | 33 | | 0.564168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035485 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.025572 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.038290 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.045326 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.042363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.198686
|
||
|
||
|
||
Printed all double excitations greater than 0.022892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1023 % / 1.7330 %
|
||
|
||
||T1||/||T2|| : 7.3133
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.587706 |
|
||
| 3 1 | 2 2 | 33 | | 0.697254 |
|
||
| 3 1 | 3 2 | 34 | | 0.248226 |
|
||
| 3 1 | 4 2 | 35 | | -0.281582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.032277 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | -0.038231 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | -0.027557 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.041820 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.049908 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.041434 |
|
||
| 1 1 3 1 | 53 42 1 1 | 131 42 | (-) 5625 | 0.034478 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.030850 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.037323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1069 % / 1.3757 %
|
||
|
||
||T1||/||T2|| : 8.1515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.302978 |
|
||
| 3 1 | 3 2 | 34 | | 0.924237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.039848 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.026944 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.043437 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.050139 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.047567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.198512
|
||
|
||
|
||
Printed all double excitations greater than 0.024353
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2567385976 6.9862126202
|
||
2 0.4930113779 13.4155220240
|
||
3 0.5374003598 14.6234076652
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.081636259543885
|
||
@@ 4 2 -104.845363479220026
|
||
@@ 4 3 -104.800974497318066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0758 %
|
||
|
||
Double Excitation Contribution : 6.9242 %
|
||
|
||
||T1||/||T2|| : 3.6663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.952388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091997 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.068504 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.100625 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.127706 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.104284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.192952
|
||
|
||
Printed all double excitations greater than 0.052628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9869 %
|
||
|
||
Double Excitation Contribution : 6.0131 %
|
||
|
||
||T1||/||T2|| : 3.9535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 18 | | -0.950177 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.072193 |
|
||
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.087140 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.093680 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.093897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193894
|
||
|
||
Printed all double excitations greater than 0.049043
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3955 %
|
||
|
||
Double Excitation Contribution : 7.6045 %
|
||
|
||
||T1||/||T2|| : 3.4857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 19 | | 0.953508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 24 34 1 1 | 87 34 | 21145 | -0.063987 |
|
||
| 2 1 3 1 | 25 34 1 1 | 88 34 | 21146 | -0.062975 |
|
||
| 2 1 3 1 | 26 34 1 1 | 89 34 | 21147 | 0.069838 |
|
||
| 2 1 3 1 | 27 34 1 1 | 90 34 | 21148 | 0.122366 |
|
||
| 2 1 3 1 | 30 34 1 1 | 93 34 | 21151 | 0.108043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
Printed all single excitations greater than 0.192245
|
||
|
||
Printed all double excitations greater than 0.055153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
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 0.2583402325 7.0297953227
|
||
2 0.4930322340 13.4160895477
|
||
3 0.5404208302 14.7055988461
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.080034624649045
|
||
@@ 4 2 -104.845342623104600
|
||
@@ 4 3 -104.797954026903724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4861 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1050 % / 1.4089 %
|
||
|
||
||T1||/||T2|| : 8.0658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.978472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.042309 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.031084 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.045788 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.056329 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.052409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0989 % / 1.2259 %
|
||
|
||
||T1||/||T2|| : 8.6302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 18 | | -0.970041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.025981 |
|
||
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.035387 |
|
||
| 4 1 1 1 | 8 33 1 1 | 8 33 | (-) 20972 | -0.023317 |
|
||
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.039888 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.043323 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.040146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1008 % / 1.2988 %
|
||
|
||
||T1||/||T2|| : 8.3932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 2 | 19 | | 0.982326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 35 1 1 | 5 35 | (-) 21157 | -0.024060 |
|
||
| 2 1 3 1 | 24 34 1 1 | 87 34 | (-) 21145 | 0.033460 |
|
||
| 2 1 3 1 | 25 34 1 1 | 88 34 | (-) 21146 | 0.028996 |
|
||
| 2 1 3 1 | 26 34 1 1 | 89 34 | (-) 21147 | -0.036325 |
|
||
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.054347 |
|
||
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.049690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198595
|
||
|
||
|
||
Printed all double excitations greater than 0.023662
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -105.3383748571220337
|
||
Iter. 1: Coupled cluster CCSD energy : -105.3356556091573566
|
||
Iter. 2: Coupled cluster CCSD energy : -105.3407580385611766
|
||
Iter. 3: Coupled cluster CCSD energy : -105.3420541168403162
|
||
Iter. 4: Coupled cluster CCSD energy : -105.3418762396161696
|
||
Iter. 5: Coupled cluster CCSD energy : -105.3419688780647618
|
||
Iter. 6: Coupled cluster CCSD energy : -105.3419700286675180
|
||
Iter. 7: Coupled cluster CCSD energy : -105.3419722894616086
|
||
Iter. 8: Coupled cluster CCSD energy : -105.3419719783854447
|
||
Iter. 9: Coupled cluster CCSD energy : -105.3419722587170924
|
||
Iter. 10: Coupled cluster CCSD energy : -105.3419721862976104
|
||
Iter. 11: Coupled cluster CCSD energy : -105.3419722567926300
|
||
Iter. 12: Coupled cluster CCSD energy : -105.3419723127973811
|
||
Iter. 13: Coupled cluster CCSD energy : -105.3419723157552426
|
||
|
||
CCSD energy converged to within 0.10D-07 is -105.341972315755
|
||
Final 2-norm of the CC vector function: 5.52479687D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
|
||
Total RSTAR energy: -105.3383748571
|
||
|
||
Total CCSD energy: -105.3419723158
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
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 0.1530545948 4.1648273833
|
||
2 0.1714335722 4.6649448000
|
||
3 0.1990654783 5.4168472119
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.188917720988044
|
||
@@ 1 2 -105.170538743540234
|
||
@@ 1 3 -105.142906837493513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6880 %
|
||
|
||
Double Excitation Contribution : 11.3120 %
|
||
|
||
||T1||/||T2|| : 2.8000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.801707 |
|
||
| 1 1 | 2 2 | 58 | | -0.200037 |
|
||
| 1 1 | 3 2 | 59 | | -0.412400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.082111 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.139772 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.138088 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.146343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.188349
|
||
|
||
Printed all double excitations greater than 0.067267
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9285 %
|
||
|
||
Double Excitation Contribution : 10.0715 %
|
||
|
||
||T1||/||T2|| : 2.9881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | 0.731363 |
|
||
| 1 1 | 4 2 | 60 | | -0.536657 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.080530 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.065372 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.068351 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.083161 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.169464 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.125756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.189661
|
||
|
||
Printed all double excitations greater than 0.063471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3510 %
|
||
|
||
Double Excitation Contribution : 9.6490 %
|
||
|
||
||T1||/||T2|| : 3.0600
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.313316 |
|
||
| 1 1 | 2 2 | 58 | | 0.441017 |
|
||
| 1 1 | 4 2 | 60 | | 0.507174 |
|
||
| 1 1 | 6 2 | 62 | | -0.412824 |
|
||
| 1 1 | 7 2 | 63 | | 0.337131 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.083339 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.112353 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.126361 |
|
||
| 1 1 1 1 | 13 2 2 2 | 69 58 | 2404 | 0.065827 |
|
||
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.062866 |
|
||
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.069534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.190106
|
||
|
||
Printed all double excitations greater than 0.062126
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
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 0.0681980987 1.8557646669
|
||
2 0.1392574853 3.7893889379
|
||
3 0.1925685060 5.2400556042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.273774217027352
|
||
@@ 1 2 -105.202714830409477
|
||
@@ 1 3 -105.149403809731126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0710 % / 0.3742 %
|
||
|
||
||T1||/||T2|| : 14.9541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | -0.207376 |
|
||
| 1 1 | 2 2 | 58 | | -0.356018 |
|
||
| 1 1 | 4 2 | 60 | | 0.680952 |
|
||
| 1 1 | 7 2 | 63 | | 0.513658 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.016383 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.016914 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.018809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
|
||
Printed all single excitations greater than 0.199554
|
||
|
||
|
||
Printed all double excitations greater than 0.013344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0656 % / 2.0555 %
|
||
|
||
||T1||/||T2|| : 6.7930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.771201 |
|
||
| 1 1 | 2 2 | 58 | | -0.249645 |
|
||
| 1 1 | 3 2 | 59 | | -0.502642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.043958 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.073012 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.063844 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.031368 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.042622 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.031024 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.197868
|
||
|
||
|
||
Printed all double excitations greater than 0.029128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2401 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5762 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0425 % / 3.3812 %
|
||
|
||
||T1||/||T2|| : 5.3111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.264681 |
|
||
| 1 1 | 2 2 | 58 | | 0.806000 |
|
||
| 1 1 | 4 2 | 60 | | 0.237966 |
|
||
| 1 1 | 6 2 | 62 | | -0.294465 |
|
||
| 1 1 | 7 2 | 63 | | 0.268032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.037359 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.037241 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.049861 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.101815 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.099407 |
|
||
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.042256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.196546
|
||
|
||
|
||
Printed all double excitations greater than 0.037007
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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 0.1534111244 4.1745290479
|
||
2 0.2306180380 6.2754360384
|
||
3 0.2532830124 6.8921813643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.188561191363291
|
||
@@ 2 2 -105.111354277733625
|
||
@@ 2 3 -105.088689303354840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0880 %
|
||
|
||
Double Excitation Contribution : 12.9120 %
|
||
|
||
||T1||/||T2|| : 2.5971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.787654 |
|
||
| 2 1 | 2 2 | 33 | | 0.480218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.081357 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.080295 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.096342 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.169491 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.162268 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.105133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186642
|
||
|
||
Printed all double excitations greater than 0.071867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0672 %
|
||
|
||
Double Excitation Contribution : 12.9328 %
|
||
|
||
||T1||/||T2|| : 2.5947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.503538 |
|
||
| 2 1 | 2 2 | 33 | | 0.727415 |
|
||
| 2 1 | 3 2 | 34 | | 0.201279 |
|
||
| 2 1 | 4 2 | 35 | | -0.212917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.101242 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.100682 |
|
||
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.072125 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.084509 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.162453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.186620
|
||
|
||
Printed all double excitations greater than 0.071924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6860 %
|
||
|
||
Double Excitation Contribution : 12.3140 %
|
||
|
||
||T1||/||T2|| : 2.6685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.255374 |
|
||
| 2 1 | 3 2 | 34 | | 0.889167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.187282
|
||
|
||
Printed all double excitations greater than 0.070183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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 0.1448525598 3.9416386585
|
||
2 0.2231980145 6.0735269278
|
||
3 0.2503039772 6.8111176938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.197119755955484
|
||
@@ 2 2 -105.118774301243505
|
||
@@ 2 3 -105.091668338521998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0498 % / 2.5143 %
|
||
|
||
||T1||/||T2|| : 6.1644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.770825 |
|
||
| 2 1 | 2 2 | 33 | | 0.567964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.035500 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.034984 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.042430 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.073230 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.072030 |
|
||
| 1 1 2 1 | 41 41 1 1 | 103 41 | (-) 5463 | -0.032143 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.043531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0433 % / 2.9298 %
|
||
|
||
||T1||/||T2|| : 5.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.588608 |
|
||
| 2 1 | 2 2 | 33 | | 0.674526 |
|
||
| 2 1 | 3 2 | 34 | | 0.279607 |
|
||
| 2 1 | 4 2 | 35 | | -0.283734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.039667 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.069366 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.068450 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.058000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
|
||
Printed all double excitations greater than 0.034486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0537 % / 2.8998 %
|
||
|
||
||T1||/||T2|| : 5.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.342851 |
|
||
| 2 1 | 3 2 | 34 | | 0.904469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
|
||
Printed all double excitations greater than 0.034371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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 0.1534111244 4.1745290479
|
||
2 0.2306180380 6.2754360384
|
||
3 0.2532830124 6.8921813643
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.188561191363291
|
||
@@ 3 2 -105.111354277733625
|
||
@@ 3 3 -105.088689303354911
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0880 %
|
||
|
||
Double Excitation Contribution : 12.9120 %
|
||
|
||
||T1||/||T2|| : 2.5971
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.787654 |
|
||
| 3 1 | 2 2 | 33 | | 0.480218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.096485 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.081357 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.080295 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.096342 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.169491 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.162268 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.105133 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.186642
|
||
|
||
Printed all double excitations greater than 0.071867
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.0672 %
|
||
|
||
Double Excitation Contribution : 12.9328 %
|
||
|
||
||T1||/||T2|| : 2.5947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.503538 |
|
||
| 3 1 | 2 2 | 33 | | 0.727415 |
|
||
| 3 1 | 3 2 | 34 | | 0.201279 |
|
||
| 3 1 | 4 2 | 35 | | -0.212917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.155086 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.101242 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.100682 |
|
||
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.072125 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.084509 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.162453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.186620
|
||
|
||
Printed all double excitations greater than 0.071924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8922 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.6860 %
|
||
|
||
Double Excitation Contribution : 12.3140 %
|
||
|
||
||T1||/||T2|| : 2.6685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.255374 |
|
||
| 3 1 | 3 2 | 34 | | 0.889167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.085451 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.089471 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.101643 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.186076 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.180853 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.081284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.187282
|
||
|
||
Printed all double excitations greater than 0.070183
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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 0.1448525598 3.9416386585
|
||
2 0.2231980145 6.0735269278
|
||
3 0.2503039772 6.8111176938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.197119755955484
|
||
@@ 3 2 -105.118774301243519
|
||
@@ 3 3 -105.091668338522055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4359 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0498 % / 2.5143 %
|
||
|
||
||T1||/||T2|| : 6.1644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.770825 |
|
||
| 3 1 | 2 2 | 33 | | 0.567964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.043396 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.035500 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.034984 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.042430 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.073230 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.072030 |
|
||
| 1 1 3 1 | 25 41 1 1 | 103 41 | (-) 5463 | -0.032143 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.043531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0433 % / 2.9298 %
|
||
|
||
||T1||/||T2|| : 5.7126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.588608 |
|
||
| 3 1 | 2 2 | 33 | | 0.674526 |
|
||
| 3 1 | 3 2 | 34 | | 0.279607 |
|
||
| 3 1 | 4 2 | 35 | | -0.283734 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.055252 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.039667 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.069366 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.068450 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.058000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.197004
|
||
|
||
|
||
Printed all double excitations greater than 0.034486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0465 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0537 % / 2.8998 %
|
||
|
||
||T1||/||T2|| : 5.7322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.342851 |
|
||
| 3 1 | 3 2 | 34 | | 0.904469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.043675 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.041167 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.052343 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.088216 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.086752 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.038570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.197024
|
||
|
||
|
||
Printed all double excitations greater than 0.034371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
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 0.2528984167 6.8817159832
|
||
2 0.4845053582 13.1840614542
|
||
3 0.5161117586 14.0441153579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.089073899044067
|
||
@@ 4 2 -104.857466957541092
|
||
@@ 4 3 -104.825860557179595
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9611 %
|
||
|
||
Double Excitation Contribution : 12.0389 %
|
||
|
||
||T1||/||T2|| : 2.7030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.925406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.091284 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.090388 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.109179 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.191984 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.184414 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.079141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.187575
|
||
|
||
Printed all double excitations greater than 0.069394
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6617 %
|
||
|
||
Double Excitation Contribution : 24.3383 %
|
||
|
||
||T1||/||T2|| : 1.7632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 18 | | -0.855884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.138573 |
|
||
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.099166 |
|
||
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.099166 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.208137 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.195924 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.102708 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.106392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9354
|
||
|
||
Printed all single excitations greater than 0.173967
|
||
|
||
Printed all double excitations greater than 0.098668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.4878 %
|
||
|
||
Double Excitation Contribution : 79.5122 %
|
||
|
||
||T1||/||T2|| : 0.5076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.263476 |
|
||
| 4 1 | 2 2 | 18 | | -0.342990 |
|
||
| 4 1 | 3 2 | 19 | | 0.129283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.205871 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.205871 |
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.246503 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.406572 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.387270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8152
|
||
|
||
Printed all single excitations greater than 0.090527
|
||
|
||
Printed all double excitations greater than 0.178339
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
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 0.2522378239 6.8637403385
|
||
2 0.4866291537 13.2418528681
|
||
3 0.5237685234 14.2524665265
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.089734491852539
|
||
@@ 4 2 -104.855343162092240
|
||
@@ 4 3 -104.818203792386797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9085 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0478 % / 3.0438 %
|
||
|
||
||T1||/||T2|| : 5.5988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.970186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.046234 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.045906 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.055130 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.096916 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.094621 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.041217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.196884
|
||
|
||
|
||
Printed all double excitations greater than 0.035166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0679 % / 3.8077 %
|
||
|
||
||T1||/||T2|| : 4.9802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 18 | | -0.966928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.090287 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.088618 |
|
||
| 4 1 1 1 | 7 33 1 1 | 7 33 | (-) 20971 | -0.040074 |
|
||
| 4 1 1 1 | 9 33 1 1 | 9 33 | (-) 20973 | 0.048129 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.063672 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.062256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.196086
|
||
|
||
|
||
Printed all double excitations greater than 0.039373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2177 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1399 % / 17.6423 %
|
||
|
||
||T1||/||T2|| : 2.1502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.323975 |
|
||
| 4 1 | 3 2 | 19 | | 0.841313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.221810 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.209505 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.094176 |
|
||
| 2 1 3 1 | 27 34 1 1 | 90 34 | (-) 21148 | -0.117748 |
|
||
| 2 1 3 1 | 30 34 1 1 | 93 34 | (-) 21151 | -0.110646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.181348
|
||
|
||
|
||
Printed all double excitations greater than 0.084338
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 174
|
||
Number of t2 amplitudes : 37780
|
||
Total number of amplitudes in ccsd : 37954
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -105.3419723157552426
|
||
Iter. 1: Coupled cluster CC3 energy : -105.3515830082258447
|
||
Iter. 2: Coupled cluster CC3 energy : -105.3511410553046801
|
||
Iter. 3: Coupled cluster CC3 energy : -105.3520523127325532
|
||
Iter. 4: Coupled cluster CC3 energy : -105.3520905571903370
|
||
Iter. 5: Coupled cluster CC3 energy : -105.3520327832119392
|
||
Iter. 6: Coupled cluster CC3 energy : -105.3520210251816138
|
||
Iter. 7: Coupled cluster CC3 energy : -105.3520228111794950
|
||
Iter. 8: Coupled cluster CC3 energy : -105.3520211554604487
|
||
Iter. 9: Coupled cluster CC3 energy : -105.3520211628189429
|
||
|
||
CC3 energy converged to within 0.10D-07 is -105.352021162819
|
||
Final 2-norm of the CC vector function: 1.21855885D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
|
||
Total RSTAR energy: -105.3419723158
|
||
|
||
Total CC3 energy: -105.3520211628
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 37954
|
||
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= 0.199065
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1446987455 3.9374531598
|
||
2 0.1622615792 4.4153621749
|
||
3 0.1929905478 5.2515399446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.207322417272735
|
||
@@ 1 2 -105.189759583591893
|
||
@@ 1 3 -105.159030615035419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4865 %
|
||
|
||
Double Excitation Contribution : 15.5135 %
|
||
|
||
||T1||/||T2|| : 2.3337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.781959 |
|
||
| 1 1 | 2 2 | 58 | | -0.194794 |
|
||
| 1 1 | 3 2 | 59 | | -0.405555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166531 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.183833
|
||
|
||
Printed all double excitations greater than 0.078774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7567 %
|
||
|
||
Double Excitation Contribution : 14.2433 %
|
||
|
||
||T1||/||T2|| : 2.4537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | 0.732886 |
|
||
| 1 1 | 4 2 | 60 | | -0.515798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096913 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077469 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100992 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212635 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.185210
|
||
|
||
Printed all double excitations greater than 0.075481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9832 %
|
||
|
||
Double Excitation Contribution : 12.0168 %
|
||
|
||
||T1||/||T2|| : 2.7059
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.299405 |
|
||
| 1 1 | 2 2 | 58 | | 0.381880 |
|
||
| 1 1 | 4 2 | 60 | | 0.536773 |
|
||
| 1 1 | 6 2 | 62 | | -0.416683 |
|
||
| 1 1 | 7 2 | 63 | | 0.334679 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092283 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117306 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136266 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079029 |
|
||
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076959 |
|
||
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
Printed all single excitations greater than 0.187599
|
||
|
||
Printed all double excitations greater than 0.069330
|
||
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= 0.192991
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144710 3.937754
|
||
2 0.162279 4.415823
|
||
3 0.193003 5.251875
|
||
|
||
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.159018296610824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.4865 %
|
||
|
||
Double Excitation Contribution : 15.5135 %
|
||
|
||
||T1||/||T2|| : 2.3337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.781955 |
|
||
| 1 1 | 2 2 | 58 | | -0.194831 |
|
||
| 1 1 | 3 2 | 59 | | -0.405550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097314 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.166214 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166527 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175580 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080146 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.183833
|
||
|
||
Printed all double excitations greater than 0.078774
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7560 %
|
||
|
||
Double Excitation Contribution : 14.2440 %
|
||
|
||
||T1||/||T2|| : 2.4537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | 0.732887 |
|
||
| 1 1 | 4 2 | 60 | | -0.515765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096924 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077493 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083998 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100995 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212633 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
Printed all single excitations greater than 0.185209
|
||
|
||
Printed all double excitations greater than 0.075482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9874 %
|
||
|
||
Double Excitation Contribution : 12.0126 %
|
||
|
||
||T1||/||T2|| : 2.7064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.299399 |
|
||
| 1 1 | 2 2 | 58 | | 0.381832 |
|
||
| 1 1 | 4 2 | 60 | | 0.536786 |
|
||
| 1 1 | 6 2 | 62 | | -0.416728 |
|
||
| 1 1 | 7 2 | 63 | | 0.334714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.092240 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.117274 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.136236 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | 1829 | 0.079009 |
|
||
| 1 1 1 1 | 6 4 2 2 | 62 60 | 1951 | -0.076970 |
|
||
| 1 1 1 1 | 7 6 2 2 | 63 62 | 2015 | -0.083361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9323
|
||
|
||
Printed all single excitations greater than 0.187603
|
||
|
||
Printed all double excitations greater than 0.069318
|
||
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= 0.162279
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144786 3.939832
|
||
2 0.162377 4.418505
|
||
|
||
Converged root to diff. -0.000099 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.189644080800079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5204 %
|
||
|
||
Double Excitation Contribution : 15.4796 %
|
||
|
||
||T1||/||T2|| : 2.3367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.782105 |
|
||
| 1 1 | 2 2 | 58 | | -0.195071 |
|
||
| 1 1 | 3 2 | 59 | | -0.405572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097138 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165907 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166352 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175397 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.183870
|
||
|
||
Printed all double excitations greater than 0.078688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7815 %
|
||
|
||
Double Excitation Contribution : 14.2185 %
|
||
|
||
||T1||/||T2|| : 2.4562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | 0.733007 |
|
||
| 1 1 | 4 2 | 60 | | -0.515688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | 1710 | -0.096824 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.077480 |
|
||
| 1 1 1 1 | 2 2 2 2 | 58 58 | 1711 | -0.083922 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | 1769 | 0.100838 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | 1828 | 0.212408 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | 2011 | 0.160445 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.185237
|
||
|
||
Printed all double excitations greater than 0.075415
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144828 3.940982
|
||
|
||
Converged root to diff. -0.000042 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.207192726103045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.5352 %
|
||
|
||
Double Excitation Contribution : 15.4648 %
|
||
|
||
||T1||/||T2|| : 2.3380
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.782187 |
|
||
| 1 1 | 2 2 | 58 | | -0.195098 |
|
||
| 1 1 | 3 2 | 59 | | -0.405584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 57 57 | 1653 | -0.097049 |
|
||
| 1 1 1 1 | 3 1 2 2 | 59 57 | 1768 | 0.165787 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | 1827 | 0.166288 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | 2010 | 0.175325 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | 2012 | -0.080021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.183886
|
||
|
||
Printed all double excitations greater than 0.078651
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 75734
|
||
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= 0.192569
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0694124569 1.8888090337
|
||
2 0.1341967049 3.6516780975
|
||
3 0.1848602743 5.0303039485
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -105.282608705918733
|
||
@@ 1 2 -105.217824457892050
|
||
@@ 1 3 -105.167160888541758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0798 % / 0.4643 %
|
||
|
||
||T1||/||T2|| : 13.5203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | -0.362122 |
|
||
| 1 1 | 4 2 | 60 | | 0.684093 |
|
||
| 1 1 | 7 2 | 63 | | 0.511132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018957 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0735 % / 3.0455 %
|
||
|
||
||T1||/||T2|| : 5.5734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.774630 |
|
||
| 1 1 | 2 2 | 58 | | -0.250175 |
|
||
| 1 1 | 3 2 | 59 | | -0.494122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053299 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.196856
|
||
|
||
|
||
Printed all double excitations greater than 0.035321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0469 % / 4.8207 %
|
||
|
||
||T1||/||T2|| : 4.4208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.264824 |
|
||
| 1 1 | 2 2 | 58 | | 0.795794 |
|
||
| 1 1 | 4 2 | 60 | | 0.245206 |
|
||
| 1 1 | 6 2 | 62 | | -0.290839 |
|
||
| 1 1 | 7 2 | 63 | | 0.269673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 |
|
||
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.195072
|
||
|
||
|
||
Printed all double excitations greater than 0.044125
|
||
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= 0.184860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069416 1.888912
|
||
2 0.134199 3.651751
|
||
3 0.184863 5.030377
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -105.167158196242880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0798 % / 0.4643 %
|
||
|
||
||T1||/||T2|| : 13.5202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | -0.362135 |
|
||
| 1 1 | 4 2 | 60 | | 0.684090 |
|
||
| 1 1 | 7 2 | 63 | | 0.511128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018959 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021286 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
|
||
Printed all single excitations greater than 0.199455
|
||
|
||
|
||
Printed all double excitations greater than 0.014752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0735 % / 3.0454 %
|
||
|
||
||T1||/||T2|| : 5.5734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.774634 |
|
||
| 1 1 | 2 2 | 58 | | -0.250167 |
|
||
| 1 1 | 3 2 | 59 | | -0.494126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054938 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.091119 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078844 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039326 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053298 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.196856
|
||
|
||
|
||
Printed all double excitations greater than 0.035321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0304 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1324 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0469 % / 4.8207 %
|
||
|
||
||T1||/||T2|| : 4.4208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.264818 |
|
||
| 1 1 | 2 2 | 58 | | 0.795787 |
|
||
| 1 1 | 4 2 | 60 | | 0.245218 |
|
||
| 1 1 | 6 2 | 62 | | -0.290840 |
|
||
| 1 1 | 7 2 | 63 | | 0.269682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.046171 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.045896 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | 0.059946 |
|
||
| 1 1 1 1 | 4 2 2 2 | 60 58 | (-) 1828 | 0.122805 |
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | 0.119669 |
|
||
| 1 1 1 1 | 13 2 2 2 | 69 58 | (-) 2404 | 0.048799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.195072
|
||
|
||
|
||
Printed all double excitations greater than 0.044125
|
||
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= 0.134199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069457 1.890017
|
||
2 0.134278 3.653903
|
||
|
||
Converged root to diff. -0.000079 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -105.217742679275844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0797 % / 0.4632 %
|
||
|
||
||T1||/||T2|| : 13.5354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | -0.362144 |
|
||
| 1 1 | 4 2 | 60 | | 0.684089 |
|
||
| 1 1 | 7 2 | 63 | | 0.511095 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018933 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021238 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021151 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
|
||
Printed all single excitations greater than 0.199456
|
||
|
||
|
||
Printed all double excitations greater than 0.014736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8904 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0731 % / 3.0365 %
|
||
|
||
||T1||/||T2|| : 5.5820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 57 | | 0.774699 |
|
||
| 1 1 | 2 2 | 58 | | -0.250243 |
|
||
| 1 1 | 3 2 | 59 | | -0.494088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 58 57 | (-) 1710 | -0.054818 |
|
||
| 1 1 1 1 | 4 1 2 2 | 60 57 | (-) 1827 | 0.090966 |
|
||
| 1 1 1 1 | 7 1 2 2 | 63 57 | (-) 2010 | 0.078755 |
|
||
| 1 1 1 1 | 3 2 2 2 | 59 58 | (-) 1769 | -0.039239 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.053205 |
|
||
| 1 1 1 1 | 7 3 2 2 | 63 59 | (-) 2012 | -0.038488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
|
||
Printed all double excitations greater than 0.035268
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.069457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.069509 1.891428
|
||
|
||
Converged root to diff. -0.000052 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -105.282512467968431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 1.8914 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4586 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0795 % / 0.4618 %
|
||
|
||
||T1||/||T2|| : 13.5543
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 58 | | -0.362193 |
|
||
| 1 1 | 4 2 | 60 | | 0.684121 |
|
||
| 1 1 | 7 2 | 63 | | 0.511061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 2 2 2 | 63 58 | (-) 2011 | -0.018903 |
|
||
| 1 1 1 1 | 4 3 2 2 | 60 59 | (-) 1829 | -0.021178 |
|
||
| 1 1 1 1 | 7 4 2 2 | 63 60 | (-) 2013 | 0.021117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9282
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014715
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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= 0.253283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1449509317 3.9443154948
|
||
2 0.2224031945 6.0518987746
|
||
3 0.2454423112 6.6788250315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.207070231093951
|
||
@@ 2 2 -105.129617968337442
|
||
@@ 2 3 -105.106578851617172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5012 %
|
||
|
||
Double Excitation Contribution : 17.4988 %
|
||
|
||
||T1||/||T2|| : 2.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.763616 |
|
||
| 2 1 | 2 2 | 33 | | 0.470639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095431 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094392 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112769 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199908 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190634 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181660
|
||
|
||
Printed all double excitations greater than 0.083663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4043 %
|
||
|
||
Double Excitation Contribution : 17.5957 %
|
||
|
||
||T1||/||T2|| : 2.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.496139 |
|
||
| 2 1 | 2 2 | 33 | | 0.697594 |
|
||
| 2 1 | 3 2 | 34 | | 0.213956 |
|
||
| 2 1 | 4 2 | 35 | | -0.207942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121468 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120277 |
|
||
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085049 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097423 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181554
|
||
|
||
Printed all double excitations greater than 0.083894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5614 %
|
||
|
||
Double Excitation Contribution : 16.4386 %
|
||
|
||
||T1||/||T2|| : 2.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.280063 |
|
||
| 2 1 | 3 2 | 34 | | 0.858547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.182824
|
||
|
||
Printed all double excitations greater than 0.081089
|
||
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= 0.245442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144967 3.944748
|
||
2 0.222418 6.052304
|
||
3 0.245457 6.679233
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.106563842949541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5012 %
|
||
|
||
Double Excitation Contribution : 17.4988 %
|
||
|
||
||T1||/||T2|| : 2.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.763624 |
|
||
| 2 1 | 2 2 | 33 | | 0.470628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095432 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094393 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112770 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199910 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190636 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181660
|
||
|
||
Printed all double excitations greater than 0.083663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4043 %
|
||
|
||
Double Excitation Contribution : 17.5957 %
|
||
|
||
||T1||/||T2|| : 2.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.496124 |
|
||
| 2 1 | 2 2 | 33 | | 0.697606 |
|
||
| 2 1 | 3 2 | 34 | | 0.213949 |
|
||
| 2 1 | 4 2 | 35 | | -0.207944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121465 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120273 |
|
||
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.085051 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097425 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181554
|
||
|
||
Printed all double excitations greater than 0.083894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5612 %
|
||
|
||
Double Excitation Contribution : 16.4388 %
|
||
|
||
||T1||/||T2|| : 2.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.280040 |
|
||
| 2 1 | 3 2 | 34 | | 0.858553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.182824
|
||
|
||
Printed all double excitations greater than 0.081089
|
||
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= 0.222418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145020 3.946186
|
||
2 0.222468 6.053657
|
||
|
||
Converged root to diff. -0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.129553367851742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5313 %
|
||
|
||
Double Excitation Contribution : 17.4687 %
|
||
|
||
||T1||/||T2|| : 2.1736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.763789 |
|
||
| 2 1 | 2 2 | 33 | | 0.470672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.095291 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094309 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112609 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199746 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190491 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.125069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181693
|
||
|
||
Printed all double excitations greater than 0.083591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4341 %
|
||
|
||
Double Excitation Contribution : 17.5659 %
|
||
|
||
||T1||/||T2|| : 2.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.496173 |
|
||
| 2 1 | 2 2 | 33 | | 0.697757 |
|
||
| 2 1 | 3 2 | 34 | | 0.213981 |
|
||
| 2 1 | 4 2 | 35 | | -0.207995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | -0.121333 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | -0.120154 |
|
||
| 4 1 3 1 | 14 42 1 1 | 132 42 | 5626 | -0.084983 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | 5627 | 0.097297 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.190185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181586
|
||
|
||
Printed all double excitations greater than 0.083823
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145191 3.950839
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145190 3.950830
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.206830820993503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6114 %
|
||
|
||
Double Excitation Contribution : 17.3886 %
|
||
|
||
||T1||/||T2|| : 2.1797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.764226 |
|
||
| 2 1 | 2 2 | 33 | | 0.470797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | 5451 | -0.094954 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | 5452 | -0.094099 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | 5453 | 0.112221 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | 5454 | 0.199301 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | 5457 | 0.190063 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | 5628 | 0.124776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.181782
|
||
|
||
Printed all double excitations greater than 0.083399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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= 0.250304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1387946215 3.7767937727
|
||
2 0.2164794652 5.8907059019
|
||
3 0.2434870903 6.6256207655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -105.213226541289671
|
||
@@ 2 2 -105.135541697589872
|
||
@@ 2 3 -105.108534072474569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
|
||
|
||
||T1||/||T2|| : 5.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.773693 |
|
||
| 2 1 | 2 2 | 33 | | 0.556642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043467 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091202 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088710 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
|
||
Printed all double excitations greater than 0.038799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0477 % / 4.1649 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.567615 |
|
||
| 2 1 | 2 2 | 33 | | 0.686112 |
|
||
| 2 1 | 3 2 | 34 | | 0.276412 |
|
||
| 2 1 | 4 2 | 35 | | -0.280893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046466 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081858 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080381 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041569 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
|
||
|
||
||T1||/||T2|| : 4.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.346278 |
|
||
| 2 1 | 3 2 | 34 | | 0.897632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
|
||
Printed all double excitations greater than 0.041185
|
||
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= 0.243487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138797 3.776852
|
||
2 0.216481 5.890755
|
||
3 0.243489 6.625674
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -105.108532121922124
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
|
||
|
||
||T1||/||T2|| : 5.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.773700 |
|
||
| 2 1 | 2 2 | 33 | | 0.556634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043468 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091203 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088711 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
|
||
Printed all double excitations greater than 0.038800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0477 % / 4.1648 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.567603 |
|
||
| 2 1 | 2 2 | 33 | | 0.686118 |
|
||
| 2 1 | 3 2 | 34 | | 0.276419 |
|
||
| 2 1 | 4 2 | 35 | | -0.280896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046465 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081856 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080379 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041570 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
|
||
|
||
||T1||/||T2|| : 4.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 33 | | -0.346276 |
|
||
| 2 1 | 3 2 | 34 | | 0.897632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
|
||
| 2 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
|
||
| 2 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
|
||
| 2 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
|
||
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
|
||
| 2 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
|
||
Printed all double excitations greater than 0.041185
|
||
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= 0.216481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138845 3.778170
|
||
2 0.216532 5.892139
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -105.135489047775053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0543 % / 3.7025 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.773677 |
|
||
| 2 1 | 2 2 | 33 | | 0.556714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043980 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043417 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052258 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.091114 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088644 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0475 % / 4.1581 %
|
||
|
||
||T1||/||T2|| : 4.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | -0.567740 |
|
||
| 2 1 | 2 2 | 33 | | 0.686082 |
|
||
| 2 1 | 3 2 | 34 | | 0.276411 |
|
||
| 2 1 | 4 2 | 35 | | -0.280844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | 0.046398 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | 0.081786 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | 0.080333 |
|
||
| 4 1 3 1 | 15 42 1 1 | 133 42 | (-) 5627 | -0.041513 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.072727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
|
||
Printed all double excitations greater than 0.041015
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138978 3.781793
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138978 3.781792
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -105.213042853055384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0541 % / 3.6802 %
|
||
|
||
||T1||/||T2|| : 5.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 32 | | 0.773754 |
|
||
| 2 1 | 2 2 | 33 | | 0.556771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 |
|
||
| 1 1 2 1 | 29 41 1 1 | 91 41 | (-) 5451 | 0.043785 |
|
||
| 1 1 2 1 | 30 41 1 1 | 92 41 | (-) 5452 | 0.043297 |
|
||
| 1 1 2 1 | 31 41 1 1 | 93 41 | (-) 5453 | -0.052018 |
|
||
| 1 1 2 1 | 32 41 1 1 | 94 41 | (-) 5454 | -0.090847 |
|
||
| 1 1 2 1 | 35 41 1 1 | 97 41 | (-) 5457 | -0.088379 |
|
||
| 4 1 3 1 | 16 42 1 1 | 134 42 | (-) 5628 | -0.054461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
|
||
Printed all double excitations greater than 0.038649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 36046
|
||
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= 0.253283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1449509317 3.9443154948
|
||
2 0.2224031945 6.0518987746
|
||
3 0.2454423112 6.6788250315
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.207070231093937
|
||
@@ 3 2 -105.129617968337314
|
||
@@ 3 3 -105.106578851617130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5012 %
|
||
|
||
Double Excitation Contribution : 17.4988 %
|
||
|
||
||T1||/||T2|| : 2.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.763616 |
|
||
| 3 1 | 2 2 | 33 | | 0.470639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114740 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095431 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094392 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112769 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199908 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190634 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181660
|
||
|
||
Printed all double excitations greater than 0.083663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4043 %
|
||
|
||
Double Excitation Contribution : 17.5957 %
|
||
|
||
||T1||/||T2|| : 2.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.496139 |
|
||
| 3 1 | 2 2 | 33 | | 0.697594 |
|
||
| 3 1 | 3 2 | 34 | | 0.213956 |
|
||
| 3 1 | 4 2 | 35 | | -0.207942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180161 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121468 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120277 |
|
||
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085049 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097423 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181554
|
||
|
||
Printed all double excitations greater than 0.083894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5614 %
|
||
|
||
Double Excitation Contribution : 16.4386 %
|
||
|
||
||T1||/||T2|| : 2.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.280063 |
|
||
| 3 1 | 3 2 | 34 | | 0.858547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100172 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104480 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118690 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217676 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209767 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.182824
|
||
|
||
Printed all double excitations greater than 0.081089
|
||
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= 0.245442
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144967 3.944748
|
||
2 0.222418 6.052304
|
||
3 0.245457 6.679233
|
||
|
||
Converged root to diff. -0.000015 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.106563842949512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5012 %
|
||
|
||
Double Excitation Contribution : 17.4988 %
|
||
|
||
||T1||/||T2|| : 2.1713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.763624 |
|
||
| 3 1 | 2 2 | 33 | | 0.470628 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114737 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095432 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094393 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112770 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199910 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190636 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181660
|
||
|
||
Printed all double excitations greater than 0.083663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4043 %
|
||
|
||
Double Excitation Contribution : 17.5957 %
|
||
|
||
||T1||/||T2|| : 2.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.496124 |
|
||
| 3 1 | 2 2 | 33 | | 0.697606 |
|
||
| 3 1 | 3 2 | 34 | | 0.213949 |
|
||
| 3 1 | 4 2 | 35 | | -0.207944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180164 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121465 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120273 |
|
||
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.085051 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097425 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181554
|
||
|
||
Printed all double excitations greater than 0.083894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5612 %
|
||
|
||
Double Excitation Contribution : 16.4388 %
|
||
|
||
||T1||/||T2|| : 2.2546
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.280040 |
|
||
| 3 1 | 3 2 | 34 | | 0.858553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | 5799 | -0.100173 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | 5800 | -0.104481 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | 5801 | 0.118691 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | 5802 | 0.217678 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | 5805 | 0.209769 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | 5811 | 0.090471 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.182824
|
||
|
||
Printed all double excitations greater than 0.081089
|
||
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= 0.222418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145020 3.946186
|
||
2 0.222468 6.053657
|
||
|
||
Converged root to diff. -0.000050 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.129553367851614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9462 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.5313 %
|
||
|
||
Double Excitation Contribution : 17.4687 %
|
||
|
||
||T1||/||T2|| : 2.1736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.763789 |
|
||
| 3 1 | 2 2 | 33 | | 0.470672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114645 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.095291 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094309 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112609 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199746 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190491 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.125069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.181693
|
||
|
||
Printed all double excitations greater than 0.083591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.4341 %
|
||
|
||
Double Excitation Contribution : 17.5659 %
|
||
|
||
||T1||/||T2|| : 2.1663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.496173 |
|
||
| 3 1 | 2 2 | 33 | | 0.697757 |
|
||
| 3 1 | 3 2 | 34 | | 0.213981 |
|
||
| 3 1 | 4 2 | 35 | | -0.207995 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.180019 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | -0.121333 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | -0.120154 |
|
||
| 1 1 3 1 | 54 42 1 1 | 132 42 | 5626 | -0.084983 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | 5627 | 0.097297 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.190185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.181586
|
||
|
||
Printed all double excitations greater than 0.083823
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145191 3.950839
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.145191
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.145190 3.950830
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.206830820993503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.6114 %
|
||
|
||
Double Excitation Contribution : 17.3886 %
|
||
|
||
||T1||/||T2|| : 2.1797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.764226 |
|
||
| 3 1 | 2 2 | 33 | | 0.470797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | 5631 | 0.114376 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | 5451 | -0.094954 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | 5452 | -0.094099 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | 5453 | 0.112221 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | 5454 | 0.199301 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | 5457 | 0.190063 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | 5628 | 0.124776 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.181782
|
||
|
||
Printed all double excitations greater than 0.083399
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 71958
|
||
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= 0.250304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1387946215 3.7767937727
|
||
2 0.2164794652 5.8907059019
|
||
3 0.2434870903 6.6256207655
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -105.213226541289671
|
||
@@ 3 2 -105.135541697589758
|
||
@@ 3 3 -105.108534072474527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
|
||
|
||
||T1||/||T2|| : 5.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.773693 |
|
||
| 3 1 | 2 2 | 33 | | 0.556642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053413 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043467 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091202 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088710 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
|
||
Printed all double excitations greater than 0.038799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0477 % / 4.1649 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.567615 |
|
||
| 3 1 | 2 2 | 33 | | 0.686112 |
|
||
| 3 1 | 3 2 | 34 | | 0.276412 |
|
||
| 3 1 | 4 2 | 35 | | -0.280893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068906 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046466 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081858 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080381 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041569 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
|
||
|
||
||T1||/||T2|| : 4.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.346278 |
|
||
| 3 1 | 3 2 | 34 | | 0.897632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
|
||
Printed all double excitations greater than 0.041185
|
||
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= 0.243487
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138797 3.776852
|
||
2 0.216481 5.890755
|
||
3 0.243489 6.625674
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -105.108532121922082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7769 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2365 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0545 % / 3.7090 %
|
||
|
||
||T1||/||T2|| : 5.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.773700 |
|
||
| 3 1 | 2 2 | 33 | | 0.556634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053412 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.044060 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043468 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052344 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091203 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088711 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196200
|
||
|
||
|
||
Printed all double excitations greater than 0.038800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8908 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0477 % / 4.1648 %
|
||
|
||
||T1||/||T2|| : 4.7685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.567603 |
|
||
| 3 1 | 2 2 | 33 | | 0.686118 |
|
||
| 3 1 | 3 2 | 34 | | 0.276419 |
|
||
| 3 1 | 4 2 | 35 | | -0.280896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068907 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046465 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081856 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080379 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041570 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195742
|
||
|
||
|
||
Printed all double excitations greater than 0.041049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0606 % / 4.1800 %
|
||
|
||
||T1||/||T2|| : 4.7521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 33 | | -0.346276 |
|
||
| 3 1 | 3 2 | 34 | | 0.897632 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 44 2 1 | 37 44 | (-) 5799 | 0.053338 |
|
||
| 3 1 1 1 | 7 44 2 1 | 38 44 | (-) 5800 | 0.050530 |
|
||
| 3 1 1 1 | 8 44 2 1 | 39 44 | (-) 5801 | -0.063568 |
|
||
| 3 1 1 1 | 9 44 2 1 | 40 44 | (-) 5802 | -0.108313 |
|
||
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 5805 | -0.105363 |
|
||
| 3 1 1 1 | 18 44 2 1 | 49 44 | (-) 5811 | -0.044849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.195714
|
||
|
||
|
||
Printed all double excitations greater than 0.041185
|
||
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= 0.216481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138845 3.778170
|
||
2 0.216532 5.892139
|
||
|
||
Converged root to diff. -0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -105.135489047774939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0543 % / 3.7025 %
|
||
|
||
||T1||/||T2|| : 5.0614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.773677 |
|
||
| 3 1 | 2 2 | 33 | | 0.556714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053383 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043980 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043417 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052258 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.091114 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088644 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196207
|
||
|
||
|
||
Printed all double excitations greater than 0.038765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7944 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0475 % / 4.1581 %
|
||
|
||
||T1||/||T2|| : 4.7726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | -0.567740 |
|
||
| 3 1 | 2 2 | 33 | | 0.686082 |
|
||
| 3 1 | 3 2 | 34 | | 0.276411 |
|
||
| 3 1 | 4 2 | 35 | | -0.280844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.068861 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | 0.046398 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | 0.081786 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | 0.080333 |
|
||
| 1 1 3 1 | 55 42 1 1 | 133 42 | (-) 5627 | -0.041513 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.072727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.195749
|
||
|
||
|
||
Printed all double excitations greater than 0.041015
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138978 3.781793
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.138978
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.138978 3.781792
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -105.213042853055384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0541 % / 3.6802 %
|
||
|
||
||T1||/||T2|| : 5.0773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 32 | | 0.773754 |
|
||
| 3 1 | 2 2 | 33 | | 0.556771 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 43 1 1 | 3 43 | (-) 5631 | -0.053228 |
|
||
| 1 1 3 1 | 13 41 1 1 | 91 41 | (-) 5451 | 0.043785 |
|
||
| 1 1 3 1 | 14 41 1 1 | 92 41 | (-) 5452 | 0.043297 |
|
||
| 1 1 3 1 | 15 41 1 1 | 93 41 | (-) 5453 | -0.052018 |
|
||
| 1 1 3 1 | 16 41 1 1 | 94 41 | (-) 5454 | -0.090847 |
|
||
| 1 1 3 1 | 19 41 1 1 | 97 41 | (-) 5457 | -0.088379 |
|
||
| 1 1 3 1 | 56 42 1 1 | 134 42 | (-) 5628 | -0.054461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.196230
|
||
|
||
|
||
Printed all double excitations greater than 0.038649
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34406
|
||
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= 0.516112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2446455184 6.6571431961
|
||
2 0.4542936040 12.3619578027
|
||
3 0.4869060432 13.2493874161
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.107375644430363
|
||
@@ 4 2 -104.897727558815831
|
||
@@ 4 3 -104.865115119602436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4630 %
|
||
|
||
Double Excitation Contribution : 16.5370 %
|
||
|
||
||T1||/||T2|| : 2.2466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.901199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109203 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107786 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129673 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228639 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218670 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.182716
|
||
|
||
Printed all double excitations greater than 0.081331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.9388 %
|
||
|
||
Double Excitation Contribution : 83.0612 %
|
||
|
||
||T1||/||T2|| : 0.4516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.179353 |
|
||
| 4 1 | 2 2 | 18 | | -0.360939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.194986 |
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.254944 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.254944 |
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.317630 |
|
||
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182848 |
|
||
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182848 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385350 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.355731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8793
|
||
|
||
Printed all single excitations greater than 0.082313
|
||
|
||
Printed all double excitations greater than 0.182276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.7440 %
|
||
|
||
Double Excitation Contribution : 26.2560 %
|
||
|
||
||T1||/||T2|| : 1.6759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.222235 |
|
||
| 4 1 | 2 2 | 18 | | -0.817481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105452 |
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.116536 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.116536 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.123206 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.112266 |
|
||
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.105165 |
|
||
| 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103039 |
|
||
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.126030 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221883 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
Printed all single excitations greater than 0.171749
|
||
|
||
Printed all double excitations greater than 0.102481
|
||
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= 0.486906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244713 6.658984
|
||
2 0.454751 12.374399
|
||
3 0.487042 13.253075
|
||
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= 0.487042
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244713 6.658976
|
||
2 0.454749 12.374343
|
||
3 0.487041 13.253059
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -104.864980195459680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4944 %
|
||
|
||
Double Excitation Contribution : 16.5056 %
|
||
|
||
||T1||/||T2|| : 2.2491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.901373 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.109044 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107677 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129506 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228424 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218485 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090319 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.182751
|
||
|
||
Printed all double excitations greater than 0.081254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.2236 %
|
||
|
||
Double Excitation Contribution : 82.7764 %
|
||
|
||
||T1||/||T2|| : 0.4562
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.178583 |
|
||
| 4 1 | 2 2 | 18 | | -0.365098 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.193718 |
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.253660 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.253660 |
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.316629 |
|
||
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182615 |
|
||
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182615 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385392 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8796
|
||
|
||
Printed all single excitations greater than 0.083003
|
||
|
||
Printed all double excitations greater than 0.181963
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 73.4922 %
|
||
|
||
Double Excitation Contribution : 26.5078 %
|
||
|
||
||T1||/||T2|| : 1.6651
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.223380 |
|
||
| 4 1 | 2 2 | 18 | | -0.815688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | 0.105681 |
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | 0.117191 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | 0.117191 |
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | 0.103439 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | -0.125592 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | -0.114696 |
|
||
| 4 1 1 1 | 7 33 1 1 | 7 33 | 20971 | 0.104938 |
|
||
| 4 1 1 1 | 8 33 1 1 | 8 33 | 20972 | 0.103029 |
|
||
| 4 1 1 1 | 9 33 1 1 | 9 33 | 20973 | -0.125769 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | 20974 | -0.221929 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | 20977 | -0.206834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.171455
|
||
|
||
Printed all double excitations greater than 0.102971
|
||
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= 0.454749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244785 6.660945
|
||
2 0.455239 12.387678
|
||
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= 0.455239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244784 6.660918
|
||
2 0.455232 12.387480
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -104.896789651690710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6609 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.5310 %
|
||
|
||
Double Excitation Contribution : 16.4690 %
|
||
|
||
||T1||/||T2|| : 2.2521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.901575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.108829 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.107560 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.129259 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.228198 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.218258 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.090274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.182791
|
||
|
||
Printed all double excitations greater than 0.081164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 17.5367 %
|
||
|
||
Double Excitation Contribution : 82.4633 %
|
||
|
||
||T1||/||T2|| : 0.4612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.177842 |
|
||
| 4 1 | 2 2 | 18 | | -0.369649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 32 32 | 4186 | -0.192349 |
|
||
| 3 2 1 1 | 2 1 2 2 | 33 32 | 4187 | -0.252243 |
|
||
| 3 2 1 1 | 1 2 2 2 | 32 33 | 4320 | -0.252243 |
|
||
| 3 2 1 1 | 2 2 2 2 | 33 33 | 4321 | -0.315399 |
|
||
| 3 2 1 1 | 4 2 2 2 | 35 33 | 4323 | 0.182232 |
|
||
| 3 2 1 1 | 2 4 2 2 | 33 35 | 4589 | 0.182232 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.385582 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.356597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8799
|
||
|
||
Printed all single excitations greater than 0.083754
|
||
|
||
Printed all double excitations greater than 0.181619
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244784
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245236 6.673218
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245235 6.673196
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.106785726499311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.7430 %
|
||
|
||
Double Excitation Contribution : 16.2570 %
|
||
|
||
||T1||/||T2|| : 2.2696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.902751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | 20797 | -0.107705 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | 20798 | -0.106877 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | 20799 | 0.127991 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | 20800 | 0.226823 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | 20803 | 0.216939 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | 20809 | 0.089959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.183022
|
||
|
||
Printed all double excitations greater than 0.080640
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 68718
|
||
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= 0.523769
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2446822827 6.6581436045
|
||
2 0.4741412090 12.9020386078
|
||
3 0.4923664889 13.3979737011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -105.107338880098837
|
||
@@ 4 2 -104.877879953822401
|
||
@@ 4 3 -104.859654673935168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0544 % / 4.4679 %
|
||
|
||
||T1||/||T2|| : 4.5948
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.963278 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057256 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056623 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067824 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119640 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115535 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.195425
|
||
|
||
|
||
Printed all double excitations greater than 0.042532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.7134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1801 % / 18.1065 %
|
||
|
||
||T1||/||T2|| : 2.1139
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.217791 |
|
||
| 4 1 | 2 2 | 18 | | -0.869188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.093899 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.255565 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.243660 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.094541 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.088205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.180791
|
||
|
||
|
||
Printed all double excitations greater than 0.085526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.2311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2127 % / 21.5562 %
|
||
|
||
||T1||/||T2|| : 1.8957
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.471807 |
|
||
| 4 1 | 2 2 | 18 | | -0.697057 |
|
||
| 4 1 | 3 2 | 19 | | 0.257668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.241252 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.225067 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.099167 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139383 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
|
||
Printed all single excitations greater than 0.176897
|
||
|
||
|
||
Printed all double excitations greater than 0.093314
|
||
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= 0.492366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244748 6.659926
|
||
2 0.474344 12.907568
|
||
3 0.492606 13.404487
|
||
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= 0.492606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244748 6.659918
|
||
2 0.474343 12.907534
|
||
3 0.492604 13.404446
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -104.859416803080549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0542 % / 4.4562 %
|
||
|
||
||T1||/||T2|| : 4.6012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.963339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057150 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056547 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067711 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119482 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115390 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.195438
|
||
|
||
|
||
Printed all double excitations greater than 0.042476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.0841 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1772 % / 17.7387 %
|
||
|
||
||T1||/||T2|| : 2.1405
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.212779 |
|
||
| 4 1 | 2 2 | 18 | | -0.872491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092838 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.252622 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.241059 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.093365 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.087404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.181201
|
||
|
||
|
||
Printed all double excitations greater than 0.084654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.8593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 21.9253 %
|
||
|
||
||T1||/||T2|| : 1.8753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.474750 |
|
||
| 4 1 | 2 2 | 18 | | -0.691528 |
|
||
| 4 1 | 3 2 | 19 | | 0.260157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | 0.244009 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | 0.227897 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | -0.100198 |
|
||
| 4 1 1 1 | 10 33 1 1 | 10 33 | (-) 20974 | 0.139339 |
|
||
| 4 1 1 1 | 13 33 1 1 | 13 33 | (-) 20977 | 0.121707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.176476
|
||
|
||
|
||
Printed all double excitations greater than 0.094108
|
||
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= 0.474343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244770 6.660531
|
||
2 0.474457 12.910637
|
||
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= 0.474457
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.244770 6.660530
|
||
2 0.474457 12.910629
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -104.877564274149833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4947 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0542 % / 4.4510 %
|
||
|
||
||T1||/||T2|| : 4.6039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.963368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.057132 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.056514 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.067689 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.119392 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.115309 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.048111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.195443
|
||
|
||
|
||
Printed all double excitations greater than 0.042451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1755 % / 17.5288 %
|
||
|
||
||T1||/||T2|| : 2.1560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | -0.209914 |
|
||
| 4 1 | 2 2 | 18 | | -0.874372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.092245 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.250928 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.239525 |
|
||
| 4 1 1 1 | 12 31 2 1 | 28 31 | (-) 20804 | 0.092692 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.086932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.181434
|
||
|
||
|
||
Printed all double excitations greater than 0.084153
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.244770
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245233 6.673130
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245233 6.673127
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -105.106788260300902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0532 % / 4.3705 %
|
||
|
||
||T1||/||T2|| : 4.6481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 17 | | 0.963777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 5 31 2 1 | 21 31 | (-) 20797 | 0.056280 |
|
||
| 4 1 1 1 | 6 31 2 1 | 22 31 | (-) 20798 | 0.055994 |
|
||
| 4 1 1 1 | 7 31 2 1 | 23 31 | (-) 20799 | -0.066712 |
|
||
| 4 1 1 1 | 8 31 2 1 | 24 31 | (-) 20800 | -0.118360 |
|
||
| 4 1 1 1 | 11 31 2 1 | 27 31 | (-) 20803 | -0.114363 |
|
||
| 3 1 2 1 | 1 31 1 1 | 33 31 | (-) 20809 | -0.047884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.195526
|
||
|
||
|
||
Printed all double excitations greater than 0.042065
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
Total MP2 energy: -105.3313294395
|
||
Total CC2 energy: -105.3383748571
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1544919 | 4.20394 | 33907.043 | 93.07 |
|
||
| ^1A1 | 2 | 0.1728792 | 4.70428 | 37942.589 | 94.85 |
|
||
| ^1A1 | 3 | 0.2004797 | 5.45533 | 44000.206 | 93.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0680859 | 1.85271 | 14943.125 | 99.64 |
|
||
| ^3A1 | 2 | 0.1413496 | 3.84632 | 31022.662 | 98.81 |
|
||
| ^3A1 | 3 | 0.1971071 | 5.36356 | 43260.012 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 |
|
||
| ^1B1 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 |
|
||
| ^1B1 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 |
|
||
| ^3B1 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 |
|
||
| ^3B1 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1574455 | 4.28431 | 34555.290 | 92.55 |
|
||
| ^1B2 | 2 | 0.2339394 | 6.36582 | 51343.768 | 92.47 |
|
||
| ^1B2 | 3 | 0.2576680 | 7.01150 | 56551.583 | 92.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1489306 | 4.05261 | 32686.479 | 98.69 |
|
||
| ^3B2 | 2 | 0.2249025 | 6.11991 | 49360.404 | 98.16 |
|
||
| ^3B2 | 3 | 0.2554750 | 6.95183 | 56070.284 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2567386 | 6.98621 | 56347.609 | 93.08 |
|
||
| ^1A2 | 2 | 0.4930114 | 13.41552 | 108203.489 | 93.99 |
|
||
| ^1A2 | 3 | 0.5374004 | 14.62341 | 117945.745 | 92.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2583402 | 7.02980 | 56699.127 | 98.49 |
|
||
| ^3A2 | 2 | 0.4930322 | 13.41609 | 108208.067 | 98.68 |
|
||
| ^3A2 | 3 | 0.5404208 | 14.70560 | 118608.661 | 98.60 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.1838829993
|
||
2 ^1A1 -105.1654956984
|
||
3 ^1A1 -105.1378951641
|
||
1 ^3A1 -105.2702889702
|
||
2 ^3A1 -105.1970252087
|
||
3 ^3A1 -105.1412677354
|
||
1 ^1B1 -105.1809293714
|
||
2 ^1B1 -105.1044354328
|
||
3 ^1B1 -105.0807068855
|
||
1 ^3B1 -105.1894442980
|
||
2 ^3B1 -105.1134723074
|
||
3 ^3B1 -105.0828998432
|
||
1 ^1B2 -105.1809293714
|
||
2 ^1B2 -105.1044354328
|
||
3 ^1B2 -105.0807068855
|
||
1 ^3B2 -105.1894442980
|
||
2 ^3B2 -105.1134723074
|
||
3 ^3B2 -105.0828998432
|
||
1 ^1A2 -105.0816362595
|
||
2 ^1A2 -104.8453634792
|
||
3 ^1A2 -104.8009744973
|
||
1 ^3A2 -105.0800346246
|
||
2 ^3A2 -104.8453426231
|
||
3 ^3A2 -104.7979540269
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
Total RSTAR energy: -105.3383748571
|
||
Total CCSD energy: -105.3419723158
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1530546 | 4.16483 | 33591.600 | 88.69 |
|
||
| ^1A1 | 2 | 0.1714336 | 4.66494 | 37625.320 | 89.93 |
|
||
| ^1A1 | 3 | 0.1990655 | 5.41685 | 43689.822 | 90.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0681981 | 1.85576 | 14967.752 | 99.55 |
|
||
| ^3A1 | 2 | 0.1392575 | 3.78939 | 30563.485 | 97.88 |
|
||
| ^3A1 | 3 | 0.1925685 | 5.24006 | 42263.901 | 96.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 |
|
||
| ^1B1 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 |
|
||
| ^1B1 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 |
|
||
| ^3B1 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 |
|
||
| ^3B1 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1534111 | 4.17453 | 33669.850 | 87.09 |
|
||
| ^1B2 | 2 | 0.2306180 | 6.27544 | 50614.808 | 87.07 |
|
||
| ^1B2 | 3 | 0.2532830 | 6.89218 | 55589.195 | 87.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1448526 | 3.94164 | 31791.462 | 97.44 |
|
||
| ^3B2 | 2 | 0.2231980 | 6.07353 | 48986.302 | 97.03 |
|
||
| ^3B2 | 3 | 0.2503040 | 6.81112 | 54935.373 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2528984 | 6.88172 | 55504.786 | 87.96 |
|
||
| ^1A2 | 2 | 0.4845054 | 13.18406 | 106336.634 | 75.66 |
|
||
| ^1A2 | 3 | 0.5161118 | 14.04412 | 113273.437 | 20.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2522378 | 6.86374 | 55359.803 | 96.91 |
|
||
| ^3A2 | 2 | 0.4866292 | 13.24185 | 106802.753 | 96.12 |
|
||
| ^3A2 | 3 | 0.5237685 | 14.25247 | 114953.903 | 82.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.1889177210
|
||
2 ^1A1 -105.1705387435
|
||
3 ^1A1 -105.1429068375
|
||
1 ^3A1 -105.2737742170
|
||
2 ^3A1 -105.2027148304
|
||
3 ^3A1 -105.1494038097
|
||
1 ^1B1 -105.1885611914
|
||
2 ^1B1 -105.1113542777
|
||
3 ^1B1 -105.0886893034
|
||
1 ^3B1 -105.1971197560
|
||
2 ^3B1 -105.1187743012
|
||
3 ^3B1 -105.0916683385
|
||
1 ^1B2 -105.1885611914
|
||
2 ^1B2 -105.1113542777
|
||
3 ^1B2 -105.0886893034
|
||
1 ^3B2 -105.1971197560
|
||
2 ^3B2 -105.1187743012
|
||
3 ^3B2 -105.0916683385
|
||
1 ^1A2 -105.0890738990
|
||
2 ^1A2 -104.8574669575
|
||
3 ^1A2 -104.8258605572
|
||
1 ^3A2 -105.0897344919
|
||
2 ^3A2 -104.8553431621
|
||
3 ^3A2 -104.8182037924
|
||
|
||
|
||
Total SCF energy: -105.0533742769
|
||
Total RSTAR energy: -105.3419723158
|
||
Total CC3 energy: -105.3520211628
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1448284 | 3.94098 | 31786.167 | 84.54 |
|
||
| ^1A1 | 2 | 0.1623771 | 4.41851 | 35637.650 | 85.78 |
|
||
| ^1A1 | 3 | 0.1930029 | 5.25188 | 42359.233 | 87.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0695087 | 1.89143 | 15255.395 | 99.46 |
|
||
| ^3A1 | 2 | 0.1342785 | 3.65390 | 29470.720 | 96.89 |
|
||
| ^3A1 | 3 | 0.1848630 | 5.03038 | 40572.731 | 95.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 |
|
||
| ^1B1 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 |
|
||
| ^1B1 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 |
|
||
| ^3B1 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 |
|
||
| ^3B1 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1451903 | 3.95083 | 31865.596 | 82.61 |
|
||
| ^1B2 | 2 | 0.2224678 | 6.05366 | 48826.037 | 82.43 |
|
||
| ^1B2 | 3 | 0.2454573 | 6.67923 | 53871.654 | 83.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1389783 | 3.78179 | 30502.213 | 96.27 |
|
||
| ^3B2 | 2 | 0.2165321 | 5.89214 | 47523.306 | 95.79 |
|
||
| ^3B2 | 3 | 0.2434890 | 6.62567 | 53439.667 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.2452354 | 6.67320 | 53822.956 | 83.74 |
|
||
| ^1A2 | 2 | 0.4552315 | 12.38748 | 99911.767 | 17.54 |
|
||
| ^1A2 | 3 | 0.4870410 | 13.25306 | 106893.136 | 73.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.2452329 | 6.67313 | 53822.400 | 95.58 |
|
||
| ^3A2 | 2 | 0.4744569 | 12.91063 | 104131.250 | 82.30 |
|
||
| ^3A2 | 3 | 0.4926044 | 13.40445 | 108114.159 | 77.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -105.2071927261
|
||
2 ^1A1 -105.1896440808
|
||
3 ^1A1 -105.1590182966
|
||
1 ^3A1 -105.2825124680
|
||
2 ^3A1 -105.2177426793
|
||
3 ^3A1 -105.1671581962
|
||
1 ^1B1 -105.2068308210
|
||
2 ^1B1 -105.1295533679
|
||
3 ^1B1 -105.1065638429
|
||
1 ^3B1 -105.2130428531
|
||
2 ^3B1 -105.1354890478
|
||
3 ^3B1 -105.1085321219
|
||
1 ^1B2 -105.2068308210
|
||
2 ^1B2 -105.1295533679
|
||
3 ^1B2 -105.1065638429
|
||
1 ^3B2 -105.2130428531
|
||
2 ^3B2 -105.1354890478
|
||
3 ^3B2 -105.1085321219
|
||
1 ^1A2 -105.1067857265
|
||
2 ^1A2 -104.8967896517
|
||
3 ^1A2 -104.8649801955
|
||
1 ^3A2 -105.1067882603
|
||
2 ^3A2 -104.8775642741
|
||
3 ^3A2 -104.8594168031
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 25664.480 6461.126
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:50:20 2020
|
||
Host name : nazare087.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 7 hours 7 minutes 53 seconds
|
||
Total wall time used in DALTON: 1 hour 47 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:50:20 2020
|
||
Host name : nazare087.cluster
|