9700 lines
439 KiB
Plaintext
9700 lines
439 KiB
Plaintext
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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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|
||
----------------------------------------------------------------------------
|
||
|
||
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,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
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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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)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
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)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
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)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
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)
|
||
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)
|
||
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)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
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)
|
||
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)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
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)
|
||
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))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
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)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
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)
|
||
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)
|
||
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 20:26:29 2020
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||
Host name : nazare050.cluster
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
|
||
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
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=6.0 Atoms=1
|
||
C 0.0000000 0.0000000000 0.000
|
||
Charge=8.0 Atoms=1
|
||
O 0.00000000 0.0000000000 1.800
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 ***************
|
||
****************************************************************************
|
||
|
||
|
||
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
|
||
--------------------
|
||
Nuclear charge: 6.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 6 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 8.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 8 :
|
||
"/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
|
||
----------------------------
|
||
8 : 0.00000000 0.00000000 0.77156869 Isotope 1
|
||
6 : 0.00000000 0.00000000 -1.02843131 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
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0284313062
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.220586 0.000000 1.000000 0.000000
|
||
IC 6.220586 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 81242.99 MHz ( 2.709974 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 26.666666666667 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00196171 0.00498618 0.01663210
|
||
|
||
|
||
Time used in DERHAM is 0.18 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 6.83 seconds
|
||
Total CPU time used in HERMIT: 7.27 seconds
|
||
Total wall time used in HERMIT: 2.44 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
|
||
-0.091740
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.756430 -0.266670
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.756430 -0.266670
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:26:31 2020
|
||
Host name : nazare050.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.06 seconds
|
||
WALL time used in FORMSUP is 0.67 seconds
|
||
@ 1 -112.249836395 3.55D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.000630
|
||
@ MULPOP C 0.05; O -0.05;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.676738672 8.77D-01 -4.27D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.979393
|
||
@ MULPOP C 0.08; O -0.08;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.701303374 1.89D-01 -2.46D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.989501
|
||
@ MULPOP C -0.05; O 0.05;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.703383391 9.28D-02 -2.08D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.987742
|
||
@ MULPOP C -0.04; O 0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.703760556 1.73D-02 -3.77D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.988546
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.703781940 2.07D-03 -2.14D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.988482
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.703782405 1.92D-04 -4.66D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.988490
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.703782410 3.48D-05 -4.68D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.988491
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.703782410 5.94D-06 -1.57D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.988491
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.703782410 9.56D-07 -3.44D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.703782410019 9.56D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.65110965 -11.28008757 -1.64588476 -0.81920990 -0.52881213
|
||
0.19649868 0.23360567 0.39981354 0.56727359 0.70730113
|
||
0.75272044 0.84845238 1.15551454 1.33010786 1.39752072
|
||
1.74875960 1.78161077 1.91313842 2.12456207 2.19667614
|
||
2.31880078 2.54388443 3.50040511 3.76675099 3.79946818
|
||
|
||
2 B1 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
|
||
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
|
||
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
|
||
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
|
||
6.57021673
|
||
|
||
3 B2 -0.72927336 0.17255954 0.32078544 0.57363699 0.80927480
|
||
0.98365026 1.60178158 1.88078350 1.97117982 2.19731631
|
||
2.31681033 3.00759597 3.48632164 3.98647590 4.20165946
|
||
4.96632021 5.16393152 5.43263431 6.21036520 6.36818502
|
||
6.57021673
|
||
|
||
4 A2 0.56727359 1.33010786 1.74875960 2.19667614 3.79946818
|
||
4.02852405 4.23742790 5.07648085 6.01421119 6.84744946
|
||
7.47474386 9.27856334 11.08698096 11.85422862 12.44086179
|
||
21.93985514
|
||
|
||
E(LUMO) : 0.17255954 au (symmetry 2)
|
||
- E(HOMO) : -0.52881213 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.70137167 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.346 1.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.703782410019
|
||
@ Nuclear repulsion: 26.666666666667
|
||
@ Electronic energy: -139.370449076686
|
||
|
||
@ Final gradient norm: 0.000000955807
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:26:32 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0002 1.0029 -0.0200 -0.0062 -0.0021 0.0048 -0.0046
|
||
2 C :s 0.0006 0.0198 0.5441 0.4497 0.6102 -0.1352 0.2831
|
||
3 C :s -0.0010 0.0005 -0.0059 0.0032 -0.0328 -0.7956 1.4508
|
||
4 C :s -0.0021 -0.0113 -0.1606 -0.0347 0.1241 2.5583 3.5502
|
||
5 C :s -0.0002 -0.0070 -0.1343 -0.1446 0.2591 5.6375 -3.4618
|
||
6 C :pz 0.0006 0.0176 0.4873 0.3250 -0.7250 0.1026 -0.2174
|
||
7 C :pz -0.0013 -0.0097 -0.0280 -0.0040 0.0005 -0.1427 -0.0920
|
||
8 C :pz 0.0012 -0.0044 -0.1784 -0.0924 0.1863 2.6553 2.9702
|
||
9 C :pz -0.0001 -0.0043 -0.1163 -0.0968 0.1055 1.8546 2.0595
|
||
10 C :dxx -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
|
||
11 C :dyy -0.0000 -0.0015 -0.0056 -0.0029 0.0054 0.0129 -0.0322
|
||
12 C :dzz 0.0003 0.0000 0.0172 0.0116 -0.0063 0.0297 -0.0161
|
||
13 C :dxx 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
|
||
14 C :dyy 0.0002 0.0006 -0.0044 -0.0039 -0.0019 -0.1784 0.3146
|
||
15 C :dzz -0.0012 -0.0029 -0.0106 -0.0032 -0.0042 -0.1399 0.5031
|
||
16 C :dxx 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
|
||
17 C :dyy 0.0001 0.0003 -0.0052 -0.0006 -0.0001 -0.5010 1.0205
|
||
18 C :dzz 0.0002 0.0006 0.0046 0.0070 -0.0030 0.0156 1.7598
|
||
21 C :fzzz 0.0000 0.0002 0.0033 0.0018 -0.0012 -0.0038 0.0189
|
||
22 C :fxxz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
|
||
23 C :fyyz -0.0004 -0.0007 0.0006 0.0004 -0.0080 -0.1565 -0.1363
|
||
24 C :fzzz -0.0003 -0.0008 0.0033 0.0028 -0.0071 -0.0929 -0.0380
|
||
25 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
|
||
26 C :g500 -0.0000 -0.0004 -0.0009 -0.0002 0.0013 0.0031 -0.0202
|
||
27 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
|
||
28 C :g500 -0.0000 -0.0002 -0.0005 -0.0001 0.0006 0.0016 -0.0101
|
||
29 C :g500 0.0001 -0.0001 0.0018 0.0011 0.0004 0.0111 -0.0254
|
||
30 C :g500 0.0001 0.0001 0.0030 0.0019 -0.0008 0.0122 -0.0037
|
||
31 O :s 1.0020 -0.0007 -0.0116 0.0019 -0.0010 -0.0381 -0.0191
|
||
32 O :s 0.0105 0.0055 0.8213 -0.4332 -0.1446 -0.3481 -0.1673
|
||
33 O :s 0.0004 -0.0011 0.0035 -0.0031 0.0049 0.4844 0.1781
|
||
34 O :s -0.0012 0.0043 -0.0910 -0.1016 0.0236 -0.2453 -0.6493
|
||
35 O :s -0.0049 -0.0033 -0.1413 -0.1209 -0.1057 -7.7225 -7.3617
|
||
36 O :pz -0.0086 -0.0045 -0.3384 -0.8452 0.2507 -0.1139 0.0038
|
||
37 O :pz 0.0052 0.0016 0.0042 -0.0067 0.0064 -0.1227 -0.2057
|
||
38 O :pz -0.0011 -0.0044 0.1082 0.1684 -0.0685 1.0270 1.7890
|
||
39 O :pz 0.0022 0.0012 0.0726 0.0787 0.0051 1.2178 1.6640
|
||
40 O :dxx -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
|
||
41 O :dyy -0.0007 -0.0001 0.0003 -0.0028 0.0008 0.0154 0.0073
|
||
43 O :dxx 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
|
||
44 O :dyy 0.0002 -0.0004 -0.0044 -0.0042 0.0029 0.0297 0.0148
|
||
45 O :dzz 0.0013 0.0014 0.0097 0.0128 -0.0066 0.0564 -0.0190
|
||
46 O :dxx 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
|
||
47 O :dyy 0.0003 0.0000 0.0023 -0.0119 0.0093 0.4379 0.2041
|
||
48 O :dzz 0.0009 0.0011 0.0077 -0.0101 0.0063 0.2977 0.0652
|
||
52 O :fxxz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
|
||
53 O :fyyz 0.0004 0.0003 -0.0045 -0.0095 0.0041 -0.0587 -0.1299
|
||
54 O :fzzz 0.0003 0.0000 -0.0058 -0.0102 0.0056 -0.0495 -0.1130
|
||
56 O :g500 -0.0002 0.0000 0.0009 -0.0004 -0.0000 0.0124 0.0061
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0063 0.0000 0.0076 0.0010 -0.0325 0.0366 0.0000
|
||
2 C :s 0.1063 0.0000 0.0738 -0.0805 -0.7203 0.2037 0.0000
|
||
3 C :s 0.8828 0.0000 -1.5516 -0.2860 3.8760 -0.0292 0.0000
|
||
4 C :s 9.6654 0.0000 3.1351 -3.0300 4.0867 20.0832 0.0000
|
||
5 C :s -0.9585 0.0000 5.5521 -2.3383 -5.4371 1.4386 0.0000
|
||
6 C :pz 0.0368 -0.0000 -0.1204 -0.1259 0.4424 -0.4885 -0.0000
|
||
7 C :pz -0.9716 0.0000 0.4330 0.9033 -0.7808 -4.2001 0.0000
|
||
8 C :pz 11.5040 -0.0000 0.2428 -3.7077 8.6600 32.0530 0.0000
|
||
9 C :pz -0.2177 0.0000 2.5598 -1.1063 1.3663 1.2193 0.0000
|
||
10 C :dxx 0.0053 -0.2031 -0.0232 -0.0196 -0.0701 0.0270 -0.0875
|
||
11 C :dyy 0.0053 0.2031 -0.0232 -0.0196 -0.0701 0.0270 0.0875
|
||
12 C :dzz -0.0062 -0.0000 0.0961 0.0140 -0.0627 -0.0582 -0.0000
|
||
13 C :dxx -0.0538 1.0506 -0.1203 0.0686 0.7389 -0.2772 0.5136
|
||
14 C :dyy -0.0538 -1.0506 -0.1203 0.0686 0.7389 -0.2772 -0.5136
|
||
15 C :dzz 0.7321 0.0000 -0.3908 -0.0086 1.3904 1.3569 0.0000
|
||
16 C :dxx 0.7580 -0.6506 -1.1259 -0.8732 2.3153 0.7830 -0.3972
|
||
17 C :dyy 0.7580 0.6506 -1.1259 -0.8732 2.3153 0.7830 0.3972
|
||
18 C :dzz 2.0323 0.0000 0.7376 0.1349 3.9995 4.6959 0.0000
|
||
19 C :fxxz -0.0395 0.0008 0.0067 0.0140 -0.0185 -0.0983 -0.0081
|
||
20 C :fyyz -0.0395 -0.0008 0.0067 0.0140 -0.0185 -0.0983 0.0081
|
||
21 C :fzzz -0.0002 0.0000 0.0203 0.0269 0.0424 0.0017 0.0000
|
||
22 C :fxxz -0.7530 -0.0193 0.0869 0.3603 -0.4967 -2.3104 -0.0006
|
||
23 C :fyyz -0.7530 0.0193 0.0869 0.3603 -0.4967 -2.3104 0.0006
|
||
24 C :fzzz -0.6074 0.0000 0.3183 0.4668 -0.2658 -1.7985 0.0000
|
||
25 C :g500 0.0051 -0.0976 -0.0142 -0.0079 -0.0164 0.0097 -0.0448
|
||
26 C :g500 0.0102 -0.0000 -0.0284 -0.0157 -0.0329 0.0195 -0.0000
|
||
27 C :g500 -0.0227 -0.0997 0.0126 -0.0196 -0.0659 -0.0587 -0.0607
|
||
28 C :g500 0.0051 0.0976 -0.0142 -0.0079 -0.0164 0.0097 0.0448
|
||
29 C :g500 -0.0227 0.0997 0.0126 -0.0196 -0.0659 -0.0587 0.0607
|
||
30 C :g500 -0.0148 -0.0000 0.0452 0.0063 -0.0177 -0.0136 -0.0000
|
||
31 O :s 0.0183 -0.0000 -0.0535 0.1277 -0.0165 -0.0006 0.0000
|
||
32 O :s 0.0251 -0.0000 0.1309 0.2527 -0.0012 0.0213 -0.0000
|
||
33 O :s -0.0056 -0.0000 0.5926 -1.7728 0.0221 -0.0844 -0.0000
|
||
34 O :s -2.5171 -0.0000 -0.8204 -3.6107 -1.6442 -5.8657 -0.0000
|
||
35 O :s -10.7849 -0.0000 -9.0705 17.5285 -13.3082 -25.8614 -0.0000
|
||
36 O :pz -0.2292 -0.0000 -0.0456 -0.1586 -0.0192 0.5013 -0.0000
|
||
37 O :pz -0.2548 -0.0000 -0.3996 -0.1873 -0.4874 -0.9030 -0.0000
|
||
38 O :pz 3.0384 0.0000 2.5266 0.9249 4.1317 8.3839 0.0000
|
||
39 O :pz 5.1504 0.0000 -0.5034 -3.6706 2.8943 6.0607 0.0000
|
||
40 O :dxx -0.0025 -0.0035 0.0227 -0.0511 0.0067 0.0073 0.0384
|
||
41 O :dyy -0.0025 0.0035 0.0227 -0.0511 0.0067 0.0073 -0.0384
|
||
42 O :dzz -0.0179 -0.0000 0.0204 -0.0513 0.0033 -0.0188 -0.0000
|
||
43 O :dxx -0.0129 -0.0026 0.0430 -0.1208 0.0149 0.0047 -0.1102
|
||
44 O :dyy -0.0129 0.0026 0.0430 -0.1208 0.0149 0.0047 0.1102
|
||
45 O :dzz 0.0153 -0.0000 0.0259 -0.1858 -0.1125 -0.1345 0.0000
|
||
46 O :dxx -0.0555 -0.0103 0.5091 -1.8543 0.1462 -0.1451 0.6069
|
||
47 O :dyy -0.0555 0.0103 0.5091 -1.8543 0.1462 -0.1451 -0.6069
|
||
48 O :dzz -0.6946 -0.0000 0.6851 -1.6432 -0.0511 -0.7560 -0.0000
|
||
49 O :fxxz -0.0027 0.0006 -0.0114 -0.0047 -0.0142 -0.0192 0.0004
|
||
50 O :fyyz -0.0027 -0.0006 -0.0114 -0.0047 -0.0142 -0.0192 -0.0004
|
||
52 O :fxxz -0.1576 -0.0025 -0.1924 -0.0836 -0.3100 -0.5116 -0.0304
|
||
53 O :fyyz -0.1576 0.0025 -0.1924 -0.0836 -0.3100 -0.5116 0.0304
|
||
54 O :fzzz -0.0853 -0.0000 -0.2259 -0.0992 -0.2914 -0.4820 -0.0000
|
||
55 O :g500 0.0022 -0.0008 0.0077 -0.0191 0.0028 0.0052 0.0062
|
||
56 O :g500 0.0043 -0.0000 0.0153 -0.0382 0.0057 0.0103 0.0000
|
||
57 O :g500 -0.0090 -0.0008 0.0137 -0.0330 -0.0017 -0.0121 0.0124
|
||
58 O :g500 0.0022 0.0008 0.0077 -0.0191 0.0028 0.0052 -0.0062
|
||
59 O :g500 -0.0090 0.0008 0.0137 -0.0330 -0.0017 -0.0121 -0.0124
|
||
60 O :g500 -0.0151 -0.0000 0.0041 -0.0178 -0.0025 -0.0160 -0.0000
|
||
|
||
Orbital 15
|
||
1 C :s 0.0354
|
||
2 C :s 0.5028
|
||
3 C :s -3.1316
|
||
4 C :s 2.1321
|
||
5 C :s 1.4246
|
||
6 C :pz 1.0127
|
||
7 C :pz -0.3608
|
||
8 C :pz -0.6993
|
||
9 C :pz 0.7007
|
||
10 C :dxx -0.0118
|
||
11 C :dyy -0.0118
|
||
12 C :dzz -0.0129
|
||
13 C :dxx -0.1260
|
||
14 C :dyy -0.1260
|
||
15 C :dzz -0.5105
|
||
16 C :dxx -0.9379
|
||
17 C :dyy -0.9379
|
||
18 C :dzz 0.8778
|
||
19 C :fxxz 0.0155
|
||
20 C :fyyz 0.0155
|
||
21 C :fzzz 0.0408
|
||
22 C :fxxz 0.1566
|
||
23 C :fyyz 0.1566
|
||
24 C :fzzz 0.5015
|
||
25 C :g500 -0.0130
|
||
26 C :g500 -0.0259
|
||
27 C :g500 -0.0227
|
||
28 C :g500 -0.0130
|
||
29 C :g500 -0.0227
|
||
30 C :g500 0.0380
|
||
32 O :s -0.2822
|
||
33 O :s -0.9337
|
||
34 O :s -1.8161
|
||
35 O :s 2.1821
|
||
36 O :pz 0.3711
|
||
37 O :pz -0.5896
|
||
38 O :pz 2.6321
|
||
39 O :pz -2.5380
|
||
40 O :dxx -0.0229
|
||
41 O :dyy -0.0229
|
||
42 O :dzz 0.0312
|
||
43 O :dxx -0.0499
|
||
44 O :dyy -0.0499
|
||
45 O :dzz -0.2362
|
||
46 O :dxx -0.9966
|
||
47 O :dyy -0.9966
|
||
48 O :dzz 0.7453
|
||
49 O :fxxz -0.0197
|
||
50 O :fyyz -0.0197
|
||
52 O :fxxz -0.2642
|
||
53 O :fyyz -0.2642
|
||
54 O :fzzz -0.4650
|
||
55 O :g500 -0.0103
|
||
56 O :g500 -0.0207
|
||
58 O :g500 -0.0103
|
||
60 O :g500 0.0166
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 0.5314 -0.3388 0.6352 0.3119 -0.2152 -1.1894 0.1247
|
||
2 C :px -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 -2.8493 1.7048
|
||
3 C :px -0.1007 1.7297 4.6670 -0.1602 -1.4521 12.9614 -0.9343
|
||
4 C :px -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 -0.9276 1.1792
|
||
5 C :dxz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 0.0156 -0.0860
|
||
6 C :dxz 0.0189 0.0044 0.2109 -0.3274 1.4295 0.0186 1.3371
|
||
7 C :dxz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 0.6374 2.1083
|
||
8 C :fxxx -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
|
||
9 C :fxyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 -0.0672 0.0252
|
||
10 C :fxzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 -0.0516 0.1086
|
||
11 C :fxxx 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
|
||
12 C :fxyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 -1.3617 0.4207
|
||
13 C :fxzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 -1.2517 1.1901
|
||
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
|
||
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 0.0065 -0.0423
|
||
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 0.0217 0.0253
|
||
17 O :px 0.8052 0.3931 -0.1817 -0.5947 0.3913 -0.0272 -0.3610
|
||
18 O :px -0.0129 0.1287 -0.1464 0.8274 -0.9043 0.1413 -0.5478
|
||
19 O :px 0.0008 -0.4210 0.4917 -2.7581 4.2045 -0.7920 0.1647
|
||
20 O :px -0.0553 0.6634 -0.7569 3.3896 1.5439 -0.7998 -2.9749
|
||
21 O :dxz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 0.0194 0.0784
|
||
22 O :dxz -0.0227 0.0079 -0.0299 0.0565 0.0490 -0.0098 -0.1496
|
||
23 O :dxz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 0.3288 3.0523
|
||
24 O :fxxx 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
|
||
25 O :fxyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 0.0016 -0.0165
|
||
26 O :fxzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 -0.0009 -0.0109
|
||
27 O :fxxx -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
|
||
28 O :fxyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 0.0650 -0.2421
|
||
29 O :fxzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 -0.0009 -0.5903
|
||
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
|
||
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 0.0077 0.0214
|
||
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 0.0104 0.0539
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0000 0.2376 0.0286 0.9546
|
||
2 C :px 0.0000 -0.1297 -0.3448 -2.6675
|
||
3 C :px -0.0000 -0.2823 0.7499 12.0815
|
||
4 C :px 0.0000 -0.1193 0.3747 -1.1570
|
||
5 C :dxz 0.0000 -0.7172 0.3029 0.2152
|
||
6 C :dxz -0.0000 4.2545 -1.9663 -1.3480
|
||
7 C :dxz -0.0000 -1.6040 0.5837 0.3738
|
||
8 C :fxxx 0.0235 -0.0108 0.0069 -0.0960
|
||
9 C :fxyy -0.0705 -0.0108 0.0069 -0.0960
|
||
10 C :fxzz -0.0000 -0.0347 -0.0895 -0.1137
|
||
11 C :fxxx -0.2140 -0.0704 -0.3373 -1.7256
|
||
12 C :fxyy 0.6420 -0.0704 -0.3373 -1.7256
|
||
13 C :fxzz -0.0000 -0.4968 0.5779 -1.7434
|
||
14 C :g500 -0.0027 -0.3550 0.1596 0.1042
|
||
15 C :g500 0.0080 -0.3550 0.1596 0.1042
|
||
16 C :g500 0.0000 -0.4316 0.1812 0.0989
|
||
17 O :px -0.0000 -0.5859 -0.1951 0.0870
|
||
18 O :px -0.0000 -3.0065 -2.5326 0.6638
|
||
19 O :px 0.0000 11.8419 8.3853 -2.0219
|
||
20 O :px -0.0000 -0.1934 -1.0306 -0.1619
|
||
21 O :dxz -0.0000 -0.0194 -0.0326 0.0080
|
||
22 O :dxz -0.0000 -0.0582 0.1535 -0.0266
|
||
23 O :dxz -0.0000 -0.2250 -0.7365 -0.0722
|
||
24 O :fxxx 0.0003 -0.0489 -0.0378 0.0090
|
||
25 O :fxyy -0.0008 -0.0489 -0.0378 0.0090
|
||
26 O :fxzz -0.0000 -0.0395 -0.0301 0.0120
|
||
27 O :fxxx -0.0061 -1.2869 -1.0312 0.2639
|
||
28 O :fxyy 0.0182 -1.2869 -1.0312 0.2639
|
||
29 O :fxzz -0.0000 -1.2569 -1.0435 0.3353
|
||
30 O :g500 -0.0015 -0.0208 0.0093 0.0023
|
||
31 O :g500 0.0045 -0.0208 0.0093 0.0023
|
||
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 0.5314 -0.3388 0.6352 0.3119 -0.2152 1.1894 0.1247
|
||
2 C :py -0.0141 -0.4265 -0.9650 -0.3158 -0.0807 2.8493 1.7048
|
||
3 C :py -0.1007 1.7297 4.6670 -0.1602 -1.4521 -12.9614 -0.9343
|
||
4 C :py -0.0962 -1.4535 -1.2275 -1.7482 -0.7130 0.9276 1.1792
|
||
5 C :dyz 0.0211 0.0044 -0.0311 -0.0112 -0.3284 -0.0156 -0.0860
|
||
6 C :dyz 0.0189 0.0044 0.2109 -0.3274 1.4295 -0.0186 1.3371
|
||
7 C :dyz 0.0239 -0.1172 0.0244 -1.0712 -2.5729 -0.6374 2.1083
|
||
8 C :fxxy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
|
||
9 C :fyyy -0.0004 -0.0122 -0.0245 -0.0041 -0.0015 0.0672 0.0252
|
||
10 C :fyzz 0.0064 -0.0109 -0.0202 -0.0221 -0.0250 0.0516 0.1086
|
||
11 C :fxxy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
|
||
12 C :fyyy 0.0010 -0.1965 -0.4643 -0.0477 0.0454 1.3617 0.4207
|
||
13 C :fyzz 0.0064 -0.2222 -0.4397 -0.2862 -0.2490 1.2517 1.1901
|
||
14 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
|
||
15 C :g500 0.0012 -0.0015 -0.0160 0.0043 -0.1491 -0.0065 -0.0423
|
||
16 C :g500 0.0029 -0.0030 -0.0133 -0.0111 -0.1896 -0.0217 0.0253
|
||
17 O :py 0.8052 0.3931 -0.1817 -0.5947 0.3913 0.0272 -0.3610
|
||
18 O :py -0.0129 0.1287 -0.1464 0.8274 -0.9043 -0.1413 -0.5478
|
||
19 O :py 0.0008 -0.4210 0.4917 -2.7581 4.2045 0.7920 0.1647
|
||
20 O :py -0.0553 0.6634 -0.7569 3.3896 1.5439 0.7998 -2.9749
|
||
21 O :dyz -0.0055 0.0002 -0.0027 -0.0128 -0.0127 -0.0194 0.0784
|
||
22 O :dyz -0.0227 0.0079 -0.0299 0.0565 0.0490 0.0098 -0.1496
|
||
23 O :dyz -0.0240 -0.0859 0.0543 -0.6735 -0.5848 -0.3288 3.0523
|
||
24 O :fxxy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
|
||
25 O :fyyy 0.0002 0.0028 -0.0035 0.0165 -0.0131 -0.0016 -0.0165
|
||
26 O :fyzz 0.0025 0.0019 -0.0012 0.0113 -0.0126 0.0009 -0.0109
|
||
27 O :fxxy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
|
||
28 O :fyyy -0.0024 0.0567 -0.0646 0.3532 -0.3868 -0.0650 -0.2421
|
||
29 O :fyzz 0.0014 0.0686 -0.0796 0.4517 -0.2942 0.0009 -0.5903
|
||
30 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
|
||
31 O :g500 0.0004 0.0000 0.0015 -0.0053 -0.0126 -0.0077 0.0214
|
||
32 O :g500 -0.0004 -0.0013 0.0020 -0.0121 -0.0156 -0.0104 0.0539
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0000 0.2376 0.0286 0.9546
|
||
2 C :py 0.0000 -0.1297 -0.3448 -2.6675
|
||
3 C :py -0.0000 -0.2823 0.7499 12.0815
|
||
4 C :py 0.0000 -0.1193 0.3747 -1.1570
|
||
5 C :dyz 0.0000 -0.7172 0.3029 0.2152
|
||
6 C :dyz -0.0000 4.2545 -1.9663 -1.3480
|
||
7 C :dyz 0.0000 -1.6040 0.5837 0.3738
|
||
8 C :fxxy -0.0705 -0.0108 0.0069 -0.0960
|
||
9 C :fyyy 0.0235 -0.0108 0.0069 -0.0960
|
||
10 C :fyzz -0.0000 -0.0347 -0.0895 -0.1137
|
||
11 C :fxxy 0.6420 -0.0704 -0.3373 -1.7256
|
||
12 C :fyyy -0.2140 -0.0704 -0.3373 -1.7256
|
||
13 C :fyzz -0.0000 -0.4968 0.5779 -1.7434
|
||
14 C :g500 0.0080 -0.3550 0.1596 0.1042
|
||
15 C :g500 -0.0027 -0.3550 0.1596 0.1042
|
||
16 C :g500 0.0000 -0.4316 0.1812 0.0989
|
||
17 O :py 0.0000 -0.5859 -0.1951 0.0870
|
||
18 O :py -0.0000 -3.0065 -2.5326 0.6638
|
||
19 O :py 0.0000 11.8419 8.3853 -2.0219
|
||
20 O :py -0.0000 -0.1934 -1.0306 -0.1619
|
||
21 O :dyz -0.0000 -0.0194 -0.0326 0.0080
|
||
22 O :dyz 0.0000 -0.0582 0.1535 -0.0266
|
||
23 O :dyz -0.0000 -0.2250 -0.7365 -0.0722
|
||
24 O :fxxy -0.0008 -0.0489 -0.0378 0.0090
|
||
25 O :fyyy 0.0003 -0.0489 -0.0378 0.0090
|
||
26 O :fyzz -0.0000 -0.0395 -0.0301 0.0120
|
||
27 O :fxxy 0.0182 -1.2869 -1.0312 0.2639
|
||
28 O :fyyy -0.0061 -1.2869 -1.0312 0.2639
|
||
29 O :fyzz -0.0000 -1.2569 -1.0435 0.3353
|
||
30 O :g500 0.0045 -0.0208 0.0093 0.0023
|
||
31 O :g500 -0.0015 -0.0208 0.0093 0.0023
|
||
32 O :g500 -0.0000 -0.0107 -0.0156 -0.0068
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.4062 0.1751 -1.1589 0.1696 -2.6319 0.5278 0.2918
|
||
2 C :dxy -2.1012 -1.0272 6.9517 -1.1212 12.0660 -2.1674 -2.1470
|
||
3 C :dxy 1.3012 0.7943 -1.0774 -0.3873 -1.0886 -0.0306 -0.2093
|
||
4 C :fxyz -0.0017 0.0161 0.0187 0.0836 -0.0510 -0.1396 -0.0433
|
||
5 C :fxyz 0.0385 0.0012 -0.0866 -1.5942 0.1079 0.1504 -1.0613
|
||
6 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
|
||
7 C :g500 0.1952 0.0895 -0.5959 0.0891 -1.2612 0.2771 0.1390
|
||
8 C :g500 0.1994 0.1213 -0.5983 -0.0135 -1.3103 0.1196 -0.0180
|
||
9 O :dxy 0.0070 -0.0768 -0.0183 0.0092 -0.0092 -0.0088 0.0041
|
||
10 O :dxy 0.0051 0.2204 0.1184 -0.0496 -0.1583 -0.8758 -0.3317
|
||
11 O :dxy 0.0205 -1.2137 -0.2831 1.3669 0.0504 0.6549 1.4101
|
||
12 O :fxyz -0.0012 -0.0008 -0.0029 0.0224 0.0023 -0.0182 0.1010
|
||
13 O :fxyz 0.0050 0.0608 -0.0392 -0.2535 0.0291 0.2102 -1.6217
|
||
14 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
|
||
15 O :g500 0.0017 -0.0125 -0.0048 -0.0020 -0.0088 -0.0299 -0.0073
|
||
16 O :g500 0.0017 -0.0248 -0.0077 0.0274 -0.0100 0.0048 0.0312
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.2183 -0.3578
|
||
2 C :dxy 0.0000 1.4212 3.1941
|
||
3 C :dxy -0.0000 0.1752 -0.0811
|
||
4 C :fxyz 0.0000 -0.5936 0.9945
|
||
5 C :fxyz -0.0000 1.1578 0.3915
|
||
6 C :g500 -0.2877 -0.2084 -0.3800
|
||
7 C :g500 0.2877 -0.2084 -0.3800
|
||
8 C :g500 -0.0000 0.7041 0.3665
|
||
9 O :dxy -0.0000 -0.0767 -0.1807
|
||
10 O :dxy 0.0000 0.0373 0.1680
|
||
11 O :dxy 0.0000 -0.8876 -0.5599
|
||
12 O :fxyz -0.0000 0.0203 -0.0842
|
||
13 O :fxyz 0.0000 0.7179 1.0575
|
||
14 O :g500 -0.0089 -0.0418 -0.1045
|
||
15 O :g500 0.0089 -0.0418 -0.1045
|
||
16 O :g500 -0.0000 -0.1715 -0.0694
|
||
|
||
Total CPU time used in SIRIUS : 2.48 seconds
|
||
Total wall time used in SIRIUS : 1.05 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:26:32 2020
|
||
Host name : nazare050.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.1368720711334390
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1367120864117624
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1402533180588250
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1409020955469487
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1408017079855171
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1407944712247797
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1407977307196546
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1407979446982921
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1407978119279960
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1407978139339718
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.140797813934
|
||
Final 2-norm of the CC vector function: 8.49692686D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
|
||
Total MP2 energy: -113.1368720711
|
||
|
||
Total CC2 energy: -113.1407978139
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4651851166 12.6583309372
|
||
2 0.5045363427 13.7291322681
|
||
3 0.5386161858 14.6564919740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.675612697309361
|
||
@@ 1 2 -112.636261471270231
|
||
@@ 1 3 -112.602181628116512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0752 %
|
||
|
||
Double Excitation Contribution : 3.9248 %
|
||
|
||
||T1||/||T2|| : 4.9476
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.962940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065430 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.061071 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.044500 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.069947 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.069947 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
Printed all single excitations greater than 0.196036
|
||
|
||
Printed all double excitations greater than 0.039622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0929 %
|
||
|
||
Double Excitation Contribution : 2.9071 %
|
||
|
||
||T1||/||T2|| : 5.7791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.963535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048139 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.078818 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.043297 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.047267 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.047266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.197071
|
||
|
||
Printed all double excitations greater than 0.034101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0034 %
|
||
|
||
Double Excitation Contribution : 2.9966 %
|
||
|
||
||T1||/||T2|| : 5.6895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.593741 |
|
||
| 2 2 | 2 1 | 277 | | -0.335555 |
|
||
| 3 3 | 1 1 | 307 | | -0.593744 |
|
||
| 3 3 | 2 1 | 308 | | 0.335559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.039084 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.039085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196981
|
||
|
||
Printed all double excitations greater than 0.034621
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4346297679 11.8268776021
|
||
2 0.4628134592 12.5937948553
|
||
3 0.4765424566 12.9673798783
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.706168046082368
|
||
@@ 1 2 -112.677984354751956
|
||
@@ 1 3 -112.664255357355373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2323 % / 0.6285 %
|
||
|
||
||T1||/||T2|| : 10.7317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.850702 |
|
||
| 1 1 | 2 5 | 222 | | -0.469890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.019835 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.027800 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.027800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.199137
|
||
|
||
|
||
Printed all double excitations greater than 0.018556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2786 % / 0.5124 %
|
||
|
||
||T1||/||T2|| : 11.1990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.362343 |
|
||
| 1 1 | 2 5 | 222 | | 0.508484 |
|
||
| 2 2 | 1 1 | 276 | | -0.426210 |
|
||
| 2 2 | 2 1 | 277 | | 0.277708 |
|
||
| 3 3 | 1 1 | 307 | | -0.426204 |
|
||
| 3 3 | 2 1 | 308 | | 0.277704 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.025536 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.018063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.199207
|
||
|
||
|
||
Printed all double excitations greater than 0.017788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1376 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2556 % / 0.6068 %
|
||
|
||
||T1||/||T2|| : 10.7217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.297732 |
|
||
| 1 1 | 2 5 | 222 | | 0.675311 |
|
||
| 2 2 | 1 1 | 276 | | 0.380462 |
|
||
| 2 2 | 2 1 | 277 | | -0.231395 |
|
||
| 3 3 | 1 1 | 307 | | 0.380456 |
|
||
| 3 3 | 2 1 | 308 | | -0.231391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.028265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.199136
|
||
|
||
|
||
Printed all double excitations greater than 0.018573
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3837875211 10.4433896907
|
||
2 0.5250732514 14.2879699835
|
||
3 0.5889453436 16.0260180242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.757010292868486
|
||
@@ 2 2 -112.615724562485980
|
||
@@ 2 3 -112.551852470303970
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4409 %
|
||
|
||
Double Excitation Contribution : 3.5591 %
|
||
|
||
||T1||/||T2|| : 5.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.893586 |
|
||
| 2 1 | 2 5 | 126 | | -0.344609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.041690 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.044807 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.041862 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.047379 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.047519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.368468 |
|
||
| 2 1 | 2 5 | 126 | | 0.886450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.051627 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.055798 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.069296 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.038526 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.040438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5477 %
|
||
|
||
Double Excitation Contribution : 5.4523 %
|
||
|
||
||T1||/||T2|| : 4.1642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.848802 |
|
||
| 2 1 | 2 4 | 95 | | -0.387849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070345 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083526 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.047295 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.047532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2946438430 8.0176668177
|
||
2 0.5071286467 13.7996724504
|
||
3 0.5423441997 14.7579363910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.846153970906983
|
||
@@ 2 2 -112.633669167189481
|
||
@@ 2 3 -112.598453614271932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1504 % / 0.4591 %
|
||
|
||
||T1||/||T2|| : 12.7701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.823698 |
|
||
| 2 1 | 2 5 | 126 | | -0.518232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017020 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.016404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199390
|
||
|
||
|
||
Printed all double excitations greater than 0.015614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 0.7274 %
|
||
|
||
||T1||/||T2|| : 10.1515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.530639 |
|
||
| 2 1 | 2 5 | 126 | | 0.819125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (+) 42065 | 0.020041 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026327 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4627 % / 1.1114 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.823972 |
|
||
| 2 1 | 2 4 | 95 | | 0.493409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.026390 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.032281 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.027537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3837875211 10.4433896907
|
||
2 0.5250732514 14.2879699835
|
||
3 0.5889453436 16.0260180242
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.757010292868486
|
||
@@ 3 2 -112.615724562486164
|
||
@@ 3 3 -112.551852470303984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.4434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4409 %
|
||
|
||
Double Excitation Contribution : 3.5591 %
|
||
|
||
||T1||/||T2|| : 5.2055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.893586 |
|
||
| 3 1 | 2 5 | 126 | | -0.344609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.041862 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.041690 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.044807 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.047379 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.047519 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.196409
|
||
|
||
Printed all double excitations greater than 0.037731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6551 %
|
||
|
||
Double Excitation Contribution : 3.3449 %
|
||
|
||
||T1||/||T2|| : 5.3755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.368468 |
|
||
| 3 1 | 2 5 | 126 | | 0.886450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037811 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.040438 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.051627 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.055798 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.069296 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.038526 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.196627
|
||
|
||
Printed all double excitations greater than 0.036578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5477 %
|
||
|
||
Double Excitation Contribution : 5.4523 %
|
||
|
||
||T1||/||T2|| : 4.1642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.848802 |
|
||
| 3 1 | 2 4 | 95 | | -0.387849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083526 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.047295 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.047532 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9420
|
||
|
||
Printed all single excitations greater than 0.194471
|
||
|
||
Printed all double excitations greater than 0.046700
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2946438430 8.0176668177
|
||
2 0.5071286467 13.7996724504
|
||
3 0.5423441997 14.7579363910
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.846153970906997
|
||
@@ 3 2 -112.633669167189609
|
||
@@ 3 3 -112.598453614271946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0177 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3905 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1504 % / 0.4591 %
|
||
|
||
||T1||/||T2|| : 12.7701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.823698 |
|
||
| 3 1 | 2 5 | 126 | | -0.518232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017020 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.016404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.199390
|
||
|
||
|
||
Printed all double excitations greater than 0.015614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2337 % / 0.7274 %
|
||
|
||
||T1||/||T2|| : 10.1515
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.530639 |
|
||
| 3 1 | 2 5 | 126 | | 0.819125 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (+) 42096 | 0.020041 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026327 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023497 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.024103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199037
|
||
|
||
|
||
Printed all double excitations greater than 0.019607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4259 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4627 % / 1.1114 %
|
||
|
||
||T1||/||T2|| : 7.9075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.823972 |
|
||
| 3 1 | 2 4 | 95 | | 0.493409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.027537 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.032281 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.026390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.198420
|
||
|
||
|
||
Printed all double excitations greater than 0.025093
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5286223040 14.3845446171
|
||
2 0.5386161774 14.6564917449
|
||
3 0.7139893525 19.4286385938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.612175509897114
|
||
@@ 4 2 -112.602181636536542
|
||
@@ 4 3 -112.426808461392625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0174 %
|
||
|
||
Double Excitation Contribution : 2.9826 %
|
||
|
||
||T1||/||T2|| : 5.7033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.586209 |
|
||
| 2 3 | 2 1 | 113 | | -0.342365 |
|
||
| 3 2 | 1 1 | 81 | | -0.586208 |
|
||
| 3 2 | 2 1 | 82 | | 0.342363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.007219 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.007219 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.007908 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.010830 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.014451 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.008621 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.009136 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.007842 |
|
||
| 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007079 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.007908 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010830 |
|
||
| 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007079 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.014451 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.008621 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.009136 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.007842 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.007908 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.014451 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.009136 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010831 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.008621 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.007842 |
|
||
| 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007079 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007908 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014451 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.009136 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010831 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.008621 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.007842 |
|
||
| 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007079 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.007722 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011726 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012164 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.007205 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.009360 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009215 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.008711 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.007722 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010881 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.010240 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.034429 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.012382 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.023403 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.008273 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.019173 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.014678 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014835 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.016732 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.014678 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.012262 |
|
||
| 4 1 1 1 | 4 35 2 4 | 20 200 | 79354 | 0.007561 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008398 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.007722 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010881 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.010240 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.034430 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.012382 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.023403 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.008273 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.008816 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.008828 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.007057 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | 89770 | -0.007560 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.007484 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.008357 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008398 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011727 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012164 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.007205 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.009360 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.034430 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.009941 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.026448 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.010984 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.016733 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.014678 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.012262 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.007721 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.034429 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.009941 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.026448 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.010984 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.008816 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.008828 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.007056 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.007483 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.008357 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009214 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.008711 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.019173 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.014678 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.006908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5556 %
|
||
|
||
Double Excitation Contribution : 3.4444 %
|
||
|
||
||T1||/||T2|| : 5.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.592367 |
|
||
| 2 3 | 2 1 | 113 | | -0.334779 |
|
||
| 3 2 | 1 1 | 81 | | 0.592372 |
|
||
| 3 2 | 2 1 | 82 | | -0.334781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.041301 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.041302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9640
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7562 %
|
||
|
||
Double Excitation Contribution : 4.2438 %
|
||
|
||
||T1||/||T2|| : 4.7501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.330921 |
|
||
| 2 3 | 2 1 | 113 | | 0.589522 |
|
||
| 3 2 | 1 1 | 81 | | 0.330922 |
|
||
| 3 2 | 2 1 | 82 | | 0.589523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.043081 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.043083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9580
|
||
|
||
Printed all single excitations greater than 0.195710
|
||
|
||
Printed all double excitations greater than 0.041201
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4997797724 13.5996994065
|
||
2 0.5280966531 14.3702409269
|
||
3 0.7094425665 19.3049142523
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.641018041556748
|
||
@@ 4 2 -112.612701160857412
|
||
@@ 4 3 -112.431355247420370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5997 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1721 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2026 % / 0.6254 %
|
||
|
||
||T1||/||T2|| : 10.9445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.578235 |
|
||
| 2 3 | 2 1 | 113 | | -0.355371 |
|
||
| 3 2 | 1 1 | 81 | | 0.578184 |
|
||
| 3 2 | 2 1 | 82 | | -0.355331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.003904 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.003816 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.003735 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.003720 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005170 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.006049 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.004034 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.003860 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.003700 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.003720 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.006048 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.003860 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005171 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.004033 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.003700 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.003817 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.003736 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.003904 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005614 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005499 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004521 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005713 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.003801 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004431 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004080 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004547 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004121 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.003714 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006303 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005264 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004034 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.004839 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.003931 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013538 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.004544 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009932 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010566 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006029 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.003924 |
|
||
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005456 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009058 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.005996 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.007029 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008081 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.007176 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006171 |
|
||
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.003895 |
|
||
| 4 1 1 1 | 4 35 2 4 | 20 200 | (-) 79354 | 0.003699 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.004109 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.004004 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.003715 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.006304 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.005265 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004034 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.004838 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.003931 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013541 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.004545 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010567 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.003924 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.004342 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.004278 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004164 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009932 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006029 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (-) 89770 | 0.003699 |
|
||
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | 0.003896 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.003760 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.004168 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004109 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004004 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005616 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005500 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.004522 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005714 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.003800 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004431 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.015796 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.004277 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012871 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005010 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.008082 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.007177 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006173 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.015792 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.004276 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012869 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005010 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004342 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004277 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004163 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.003760 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004168 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.004081 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004548 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004122 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.009059 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.005996 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.007030 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | 0.005456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
|
||
Printed all single excitations greater than 0.199170
|
||
|
||
|
||
Printed all double excitations greater than 0.003640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9549 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2383 % / 0.8068 %
|
||
|
||
||T1||/||T2|| : 9.7308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.592623 |
|
||
| 2 3 | 2 1 | 113 | | 0.344432 |
|
||
| 3 2 | 1 1 | 81 | | 0.592661 |
|
||
| 3 2 | 2 1 | 82 | | -0.344449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005410 |
|
||
| 3 2 1 1 | 1 1 4 3 | 94 63 | (-) 14106 | 0.005204 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.005661 |
|
||
| 3 2 1 1 | 1 1 5 3 | 125 63 | (-) 14137 | 0.004422 |
|
||
| 3 2 1 1 | 1 1 3 4 | 63 94 | (-) 21081 | 0.005203 |
|
||
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.007668 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.004939 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.005660 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.004938 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005453 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | (-) 28087 | 0.004421 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013068 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009214 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.009214 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | 0.006058 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004108 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004108 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004108 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.004108 |
|
||
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004867 |
|
||
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004867 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.006013 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005927 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.004886 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.006149 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004731 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.004664 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004742 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004401 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.006396 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005497 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004145 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005178 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015080 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.005287 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.011081 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010994 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007055 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.004431 |
|
||
| 4 1 1 1 | 10 28 1 4 | 10 193 | (+) 78350 | -0.005973 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.009371 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.006219 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.006985 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.008682 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008597 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006625 |
|
||
| 4 1 1 1 | 11 30 4 4 | 59 195 | (+) 78683 | -0.004386 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004340 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004244 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.006395 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005497 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.004144 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.005176 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.015082 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | -0.005287 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.010992 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.004431 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | -0.004456 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | 0.004471 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | -0.004123 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.011079 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.007054 |
|
||
| 4 1 1 1 | 7 53 5 5 | 71 273 | (+) 89771 | -0.004385 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | 0.004216 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004341 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004245 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.006014 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.005927 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.004886 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006149 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.004730 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.019710 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | -0.005977 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.014199 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.005300 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.008681 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | 0.008596 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006625 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.019707 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.005977 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014201 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005301 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.004456 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.004471 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004123 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.004217 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.004666 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.004743 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.004402 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.009371 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | 0.006219 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006984 |
|
||
| 2 2 3 2 | 29 7 1 1 | 140 282 | (+) 91118 | -0.005973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
|
||
Printed all single excitations greater than 0.198952
|
||
|
||
|
||
Printed all double excitations greater than 0.004089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6442 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 0.9835 %
|
||
|
||
||T1||/||T2|| : 8.5297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.351701 |
|
||
| 2 3 | 2 1 | 113 | | 0.591847 |
|
||
| 3 2 | 1 1 | 81 | | 0.351722 |
|
||
| 3 2 | 2 1 | 82 | | 0.591891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004827 |
|
||
| 3 2 1 1 | 1 2 4 3 | 94 64 | (-) 14332 | 0.004726 |
|
||
| 3 2 1 1 | 2 1 3 4 | 64 94 | (-) 21082 | -0.004726 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005819 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004827 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.005818 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010359 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010359 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.007393 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | (-) 28181 | 0.005833 |
|
||
| 1 2 3 1 | 41 2 1 3 | 212 64 | (-) 14450 | 0.005165 |
|
||
| 3 1 1 2 | 2 2 3 1 | 64 157 | (-) 35320 | -0.005165 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.007391 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | (-) 38997 | -0.005831 |
|
||
| 4 1 2 2 | 4 17 1 1 | 159 172 | (-) 38805 | 0.004688 |
|
||
| 4 1 2 2 | 1 20 1 1 | 156 175 | (+) 39480 | 0.004776 |
|
||
| 4 1 2 2 | 1 20 1 1 | 156 175 | (-) 39480 | 0.004688 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.008538 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.007004 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.006307 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.007336 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.004766 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.005146 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.004967 |
|
||
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004831 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.006270 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.013499 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005428 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.005839 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008372 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005517 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.013236 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | -0.015951 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013075 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010668 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.005176 |
|
||
| 4 1 1 1 | 6 29 1 4 | 6 194 | (+) 78488 | 0.005090 |
|
||
| 4 1 1 1 | 6 29 1 4 | 6 194 | (-) 78488 | -0.005523 |
|
||
| 4 1 1 1 | 9 29 4 4 | 57 194 | (-) 78539 | -0.009239 |
|
||
| 4 1 1 1 | 11 29 4 4 | 59 194 | (+) 78541 | 0.008401 |
|
||
| 4 1 1 1 | 11 29 4 4 | 59 194 | (-) 78541 | -0.009535 |
|
||
| 4 1 1 1 | 14 29 4 4 | 62 194 | (-) 78544 | -0.005790 |
|
||
| 4 1 1 1 | 16 29 4 4 | 64 194 | (+) 78546 | -0.005864 |
|
||
| 4 1 1 1 | 16 29 4 4 | 64 194 | (-) 78546 | 0.007479 |
|
||
| 4 1 1 1 | 5 29 5 4 | 69 194 | (-) 78551 | 0.005065 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.021130 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.017043 |
|
||
| 4 1 1 1 | 14 30 2 4 | 30 195 | (-) 78654 | 0.006517 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.019130 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (+) 78682 | -0.009790 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.015681 |
|
||
| 4 1 1 1 | 11 30 4 4 | 59 195 | (-) 78683 | -0.004715 |
|
||
| 4 1 1 1 | 12 30 4 4 | 60 195 | (+) 78684 | 0.006306 |
|
||
| 4 1 1 1 | 13 30 4 4 | 61 195 | (-) 78685 | 0.005569 |
|
||
| 4 1 1 1 | 15 30 4 4 | 63 195 | (-) 78687 | 0.004775 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | 0.004839 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.005838 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008370 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005516 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013238 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010665 |
|
||
| 4 1 1 1 | 1 48 1 5 | 1 268 | (-) 88991 | -0.005790 |
|
||
| 4 1 1 1 | 3 48 1 5 | 3 268 | (+) 88993 | -0.005864 |
|
||
| 4 1 1 1 | 3 48 1 5 | 3 268 | (-) 88993 | 0.007478 |
|
||
| 4 1 1 1 | 8 48 1 5 | 8 268 | (-) 88998 | 0.005065 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (+) 89042 | 0.008373 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006314 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | 0.004759 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (+) 89047 | -0.004775 |
|
||
| 4 1 1 1 | 10 48 4 5 | 58 268 | (+) 89048 | 0.004833 |
|
||
| 4 1 1 1 | 10 48 4 5 | 58 268 | (-) 89048 | -0.005007 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013072 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | (+) 89434 | 0.009790 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.008539 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.007004 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.006306 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.007335 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.004765 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.005146 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.004967 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014613 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.012170 |
|
||
| 3 1 2 1 | 7 47 1 5 | 87 267 | (+) 88935 | 0.005090 |
|
||
| 3 1 2 1 | 7 47 1 5 | 87 267 | (-) 88935 | -0.005522 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | 0.015950 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.019130 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.015680 |
|
||
| 3 1 2 1 | 29 48 1 5 | 109 268 | (-) 89099 | -0.004714 |
|
||
| 3 1 2 1 | 31 48 1 5 | 111 268 | (-) 89101 | 0.005568 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014610 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.012174 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (+) 78595 | 0.008373 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006314 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | 0.004759 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (+) 78600 | -0.004776 |
|
||
| 2 1 3 1 | 8 29 1 4 | 119 194 | (+) 78601 | 0.004833 |
|
||
| 2 1 3 1 | 8 29 1 4 | 119 194 | (-) 78601 | -0.005007 |
|
||
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004830 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.006270 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.013497 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005428 |
|
||
| 2 1 3 1 | 27 47 1 5 | 138 267 | (-) 88986 | -0.009239 |
|
||
| 2 1 3 1 | 29 47 1 5 | 140 267 | (+) 88988 | 0.008400 |
|
||
| 2 1 3 1 | 29 47 1 5 | 140 267 | (-) 88988 | -0.009535 |
|
||
| 2 1 3 1 | 2 48 1 5 | 113 268 | (-) 89103 | 0.004775 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.021130 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.017041 |
|
||
| 2 1 3 1 | 31 48 1 5 | 142 268 | (-) 89132 | 0.006516 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (+) 90108 | 0.006305 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | -0.004838 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.005176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.004658
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1407978139339718
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1375276113793262
|
||
Iter. 2: Coupled cluster CCSD energy : -113.1439543722283076
|
||
Iter. 3: Coupled cluster CCSD energy : -113.1445975337274632
|
||
Iter. 4: Coupled cluster CCSD energy : -113.1445563797933005
|
||
Iter. 5: Coupled cluster CCSD energy : -113.1445713277227441
|
||
Iter. 6: Coupled cluster CCSD energy : -113.1445683734598902
|
||
Iter. 7: Coupled cluster CCSD energy : -113.1445678305775004
|
||
Iter. 8: Coupled cluster CCSD energy : -113.1445674927998795
|
||
Iter. 9: Coupled cluster CCSD energy : -113.1445674208606391
|
||
Iter. 10: Coupled cluster CCSD energy : -113.1445674053755965
|
||
Iter. 11: Coupled cluster CCSD energy : -113.1445673966054386
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.144567396605
|
||
Final 2-norm of the CC vector function: 1.76739090D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
|
||
Total RSTAR energy: -113.1407978139
|
||
|
||
Total CCSD energy: -113.1445673966
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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 0.4644980588 12.6396351421
|
||
2 0.5017755789 13.6540080653
|
||
3 0.5266780141 14.3316377956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.680069337831867
|
||
@@ 1 2 -112.642791817680845
|
||
@@ 1 3 -112.617889382543851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5182 %
|
||
|
||
Double Excitation Contribution : 5.4818 %
|
||
|
||
||T1||/||T2|| : 4.1524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.955127 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064931 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.070151 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.055611 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.081645 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.081645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.194441
|
||
|
||
Printed all double excitations greater than 0.046826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5215 %
|
||
|
||
Double Excitation Contribution : 4.4785 %
|
||
|
||
||T1||/||T2|| : 4.6183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.955774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.057764 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.091740 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.067938 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.053210 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.053210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
Printed all single excitations greater than 0.195470
|
||
|
||
Printed all double excitations greater than 0.042325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7575 %
|
||
|
||
Double Excitation Contribution : 5.2425 %
|
||
|
||
||T1||/||T2|| : 4.2514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.578565 |
|
||
| 2 2 | 2 1 | 277 | | -0.343246 |
|
||
| 3 3 | 1 1 | 307 | | -0.578565 |
|
||
| 3 3 | 2 1 | 308 | | 0.343246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.049033 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.049033 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.059425 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.059425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194687
|
||
|
||
Printed all double excitations greater than 0.045793
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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 0.4339521245 11.8084379887
|
||
2 0.4570882006 12.4380026444
|
||
3 0.4733477304 12.8804469574
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.710615272098892
|
||
@@ 1 2 -112.687479196005256
|
||
@@ 1 3 -112.671219666185578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2077 % / 0.9394 %
|
||
|
||
||T1||/||T2|| : 9.2832
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.841889 |
|
||
| 1 1 | 2 5 | 222 | | -0.468252 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021993 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.034047 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.034047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.021420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1033 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3106 % / 0.5861 %
|
||
|
||
||T1||/||T2|| : 10.5128
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.328978 |
|
||
| 1 1 | 2 5 | 222 | | 0.289901 |
|
||
| 2 2 | 1 1 | 276 | | -0.499366 |
|
||
| 2 2 | 2 1 | 277 | | 0.321730 |
|
||
| 3 3 | 1 1 | 307 | | -0.499367 |
|
||
| 3 3 | 2 1 | 308 | | 0.321730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.020610 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.020924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018939
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1982 % / 0.9875 %
|
||
|
||
||T1||/||T2|| : 9.1289
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.364060 |
|
||
| 1 1 | 2 5 | 222 | | 0.803286 |
|
||
| 2 2 | 1 1 | 276 | | 0.246127 |
|
||
| 3 3 | 1 1 | 307 | | 0.246130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.037686 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9492
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021778
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.3807847226 10.3616793887
|
||
2 0.5243934360 14.2694712629
|
||
3 0.5922957346 16.1171868007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.763782673978000
|
||
@@ 2 2 -112.620173960653517
|
||
@@ 2 3 -112.552271661984307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7682 %
|
||
|
||
Double Excitation Contribution : 5.2318 %
|
||
|
||
||T1||/||T2|| : 4.2560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.886553 |
|
||
| 2 1 | 2 5 | 126 | | -0.343158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.063163 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.057949 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.049434 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053261 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.054985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.194698
|
||
|
||
Printed all double excitations greater than 0.045746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4144 %
|
||
|
||
Double Excitation Contribution : 4.5856 %
|
||
|
||
||T1||/||T2|| : 4.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.360953 |
|
||
| 2 1 | 2 5 | 126 | | 0.882433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.065659 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.054165 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.084204 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.053982 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.047714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195361
|
||
|
||
Printed all double excitations greater than 0.042828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2762 %
|
||
|
||
Double Excitation Contribution : 6.7238 %
|
||
|
||
||T1||/||T2|| : 3.7246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.829924 |
|
||
| 2 1 | 2 4 | 95 | | -0.407201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060072 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.081339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.193159
|
||
|
||
Printed all double excitations greater than 0.051861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.2934445381 7.9850320698
|
||
2 0.5049553327 13.7405335675
|
||
3 0.5445280136 14.8173609906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.851122858534268
|
||
@@ 2 2 -112.639612063884954
|
||
@@ 2 3 -112.600039383025887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.7030 %
|
||
|
||
||T1||/||T2|| : 10.8596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.821839 |
|
||
| 2 1 | 2 5 | 126 | | -0.518698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.018995 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022105 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.019340 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2078 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 8.5719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.531836 |
|
||
| 2 1 | 2 5 | 126 | | 0.818677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.039372 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024481 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3358 % / 1.2666 %
|
||
|
||
||T1||/||T2|| : 7.8362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.814440 |
|
||
| 2 1 | 2 4 | 95 | | 0.502705 |
|
||
| 2 1 | 3 4 | 96 | | 0.203891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.3807847226 10.3616793887
|
||
2 0.5243934360 14.2694712629
|
||
3 0.5922957346 16.1171868007
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.763782673978014
|
||
@@ 3 2 -112.620173960653858
|
||
@@ 3 3 -112.552271661984321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7682 %
|
||
|
||
Double Excitation Contribution : 5.2318 %
|
||
|
||
||T1||/||T2|| : 4.2560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.886553 |
|
||
| 3 1 | 2 5 | 126 | | -0.343158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.049434 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.063163 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.057949 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053261 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.054985 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.194698
|
||
|
||
Printed all double excitations greater than 0.045746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4144 %
|
||
|
||
Double Excitation Contribution : 4.5856 %
|
||
|
||
||T1||/||T2|| : 4.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.360953 |
|
||
| 3 1 | 2 5 | 126 | | 0.882433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.043474 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.047714 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.065659 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.054165 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.084204 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.053982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195361
|
||
|
||
Printed all double excitations greater than 0.042828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2762 %
|
||
|
||
Double Excitation Contribution : 6.7238 %
|
||
|
||
||T1||/||T2|| : 3.7246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.829924 |
|
||
| 3 1 | 2 4 | 95 | | -0.407201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.081339 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
Printed all single excitations greater than 0.193159
|
||
|
||
Printed all double excitations greater than 0.051861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.2934445381 7.9850320698
|
||
2 0.5049553327 13.7405335675
|
||
3 0.5445280136 14.8173609906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.851122858534268
|
||
@@ 3 2 -112.639612063885266
|
||
@@ 3 3 -112.600039383025887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1592 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1378 % / 0.7030 %
|
||
|
||
||T1||/||T2|| : 10.8596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.821839 |
|
||
| 3 1 | 2 5 | 126 | | -0.518698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.018995 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022105 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.019340 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.199157
|
||
|
||
|
||
Printed all double excitations greater than 0.018339
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6573 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2078 % / 1.1349 %
|
||
|
||
||T1||/||T2|| : 8.5719
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.531836 |
|
||
| 3 1 | 2 5 | 126 | | 0.818677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024481 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.039372 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028278 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.030880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198653
|
||
|
||
|
||
Printed all double excitations greater than 0.023175
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3358 % / 1.2666 %
|
||
|
||
||T1||/||T2|| : 7.8362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.814440 |
|
||
| 3 1 | 2 4 | 95 | | 0.502705 |
|
||
| 3 1 | 3 4 | 96 | | 0.203891 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.198391
|
||
|
||
|
||
Printed all double excitations greater than 0.025317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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 0.5221268001 14.2077929626
|
||
2 0.5266779823 14.3316369320
|
||
3 0.7100247403 19.3207560062
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.622440596550561
|
||
@@ 4 2 -112.617889414280455
|
||
@@ 4 3 -112.434542656330777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0913 %
|
||
|
||
Double Excitation Contribution : 3.9087 %
|
||
|
||
||T1||/||T2|| : 4.9582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.578079 |
|
||
| 2 3 | 2 1 | 113 | | -0.347553 |
|
||
| 3 2 | 1 1 | 81 | | -0.578079 |
|
||
| 3 2 | 2 1 | 82 | | 0.347553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011455 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011455 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008309 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011371 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.019559 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011191 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014213 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.009801 |
|
||
| 1 2 3 1 | 5 1 1 3 | 176 63 | 14188 | -0.007981 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008309 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011371 |
|
||
| 1 2 3 1 | 45 1 1 3 | 216 63 | 14228 | 0.007981 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.019559 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011191 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014213 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.009801 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008309 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.019559 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014213 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011371 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011191 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.009801 |
|
||
| 3 1 1 2 | 1 6 3 1 | 63 161 | 36223 | -0.007981 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008309 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.019559 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014213 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.011371 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011191 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.009801 |
|
||
| 3 1 1 2 | 1 37 3 1 | 63 192 | 43229 | -0.007981 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.012859 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.009158 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.010280 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.010154 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.009140 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.009796 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.012859 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.012550 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.011082 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.036657 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.018447 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.022903 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.024481 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.018916 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.018576 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.021776 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.018916 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.013464 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.012859 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.012550 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.011082 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.036657 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.018447 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.022903 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.012867 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011061 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.009158 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.008404 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.008757 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.010525 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.009652 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.009708 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.010525 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.010280 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.010154 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.036657 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.015742 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.028483 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.011611 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.021776 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.018916 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.013464 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.012859 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.009158 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.036657 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.015742 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.028483 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.011611 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.012867 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011061 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.009158 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.008404 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.008757 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.009652 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.009708 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.009140 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.009796 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.024481 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.018916 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.018576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
Printed all single excitations greater than 0.196052
|
||
|
||
Printed all double excitations greater than 0.007908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9001 %
|
||
|
||
Double Excitation Contribution : 6.0999 %
|
||
|
||
||T1||/||T2|| : 3.9235
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.575926 |
|
||
| 2 3 | 2 1 | 113 | | -0.341720 |
|
||
| 3 2 | 1 1 | 81 | | 0.575926 |
|
||
| 3 2 | 2 1 | 82 | | -0.341720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.075954 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.059156 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.059156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
Printed all single excitations greater than 0.193804
|
||
|
||
Printed all double excitations greater than 0.049396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2581 %
|
||
|
||
Double Excitation Contribution : 5.7419 %
|
||
|
||
||T1||/||T2|| : 4.0516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.342613 |
|
||
| 2 3 | 2 1 | 113 | | 0.568953 |
|
||
| 3 2 | 1 1 | 81 | | 0.342618 |
|
||
| 3 2 | 2 1 | 82 | | 0.568961 |
|
||
| 4 1 | 1 5 | 65 | | -0.204163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.080091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.194173
|
||
|
||
Printed all double excitations greater than 0.047925
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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 0.4924930244 13.4014169082
|
||
2 0.5160153433 14.0414917651
|
||
3 0.7060117976 19.2115582803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.652074372185524
|
||
@@ 4 2 -112.628552053292012
|
||
@@ 4 3 -112.438555599041706
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 0.8227 %
|
||
|
||
||T1||/||T2|| : 9.9888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.573781 |
|
||
| 2 3 | 2 1 | 113 | | -0.359295 |
|
||
| 3 2 | 1 1 | 81 | | 0.573781 |
|
||
| 3 2 | 2 1 | 82 | | -0.359295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.004891 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.004891 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004443 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.005672 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.004870 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.005398 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004439 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004189 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005632 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.009186 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005589 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.006636 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.004876 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004189 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.009186 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.006636 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005632 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005589 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.004876 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.005398 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.005672 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004439 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.004870 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004443 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.004440 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005093 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.004897 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005063 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004750 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006260 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007093 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.006290 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004232 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005343 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | (+) 78266 | 0.004104 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012668 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006005 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.007063 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.009961 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004439 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.011227 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.007242 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.008674 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.009199 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.008850 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.006847 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.003996 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006260 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007093 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.006290 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004232 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005343 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | (+) 88713 | 0.004104 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012668 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006005 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.009961 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.004597 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.006851 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.005925 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.004483 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.004837 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004470 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004582 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.007063 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004439 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005070 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005009 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.004440 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005093 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.004897 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.017632 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.006883 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.014533 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.004005 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005396 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.009199 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.008850 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.006847 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017632 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.006883 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.014533 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.004005 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005396 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.004597 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.006851 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.005925 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.004483 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.004837 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004470 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004582 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005070 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005009 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005063 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004750 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.011227 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.007242 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.008674 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.003996 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.199005
|
||
|
||
|
||
Printed all double excitations greater than 0.003985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3174 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1937 % / 1.4889 %
|
||
|
||
||T1||/||T2|| : 7.6440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.584380 |
|
||
| 2 3 | 2 1 | 113 | | 0.351239 |
|
||
| 3 2 | 1 1 | 81 | | 0.584380 |
|
||
| 3 2 | 2 1 | 82 | | -0.351239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.038784 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.030304 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.030304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198310
|
||
|
||
|
||
Printed all double excitations greater than 0.025943
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3677 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2898 % / 1.3425 %
|
||
|
||
||T1||/||T2|| : 7.7629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.358532 |
|
||
| 2 3 | 2 1 | 113 | | 0.588577 |
|
||
| 3 2 | 1 1 | 81 | | 0.358535 |
|
||
| 3 2 | 2 1 | 82 | | 0.588583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.029815 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.029815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198361
|
||
|
||
|
||
Printed all double excitations greater than 0.025552
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1445673966054386
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1599858991535683
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1595438305289605
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1599398567449413
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1600265202242639
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1600138805799958
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1600156843580152
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1600158293579028
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1600158078398124
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1600157823044412
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1600157825825619
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.160015782583
|
||
Final 2-norm of the CC vector function: 2.24237982D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
|
||
Total RSTAR energy: -113.1445673966
|
||
|
||
Total CC3 energy: -113.1600157826
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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= 0.526678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4579975017 12.4627459848
|
||
2 0.4966797356 13.5153431134
|
||
3 0.5236246729 14.2485521567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.702018280924605
|
||
@@ 1 2 -112.663336047031592
|
||
@@ 1 3 -112.636391109660167
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1078 %
|
||
|
||
Double Excitation Contribution : 6.8922 %
|
||
|
||
||T1||/||T2|| : 3.6755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.948671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076382 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6003 %
|
||
|
||
Double Excitation Contribution : 5.3997 %
|
||
|
||
||T1||/||T2|| : 4.1856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.952941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063573 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098644 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069524 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062154 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062154 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194525
|
||
|
||
Printed all double excitations greater than 0.046475
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3002 %
|
||
|
||
Double Excitation Contribution : 6.6998 %
|
||
|
||
||T1||/||T2|| : 3.7317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.575731 |
|
||
| 2 2 | 2 1 | 277 | | -0.337333 |
|
||
| 3 3 | 1 1 | 307 | | -0.575731 |
|
||
| 3 3 | 2 1 | 308 | | 0.337333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193184
|
||
|
||
Printed all double excitations greater than 0.051768
|
||
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= 0.523625
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458004 12.462931
|
||
2 0.496687 13.515536
|
||
3 0.523628 14.248653
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.636387390676177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1079 %
|
||
|
||
Double Excitation Contribution : 6.8921 %
|
||
|
||
||T1||/||T2|| : 3.6755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.948671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076696 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076379 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057536 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094341 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.192985
|
||
|
||
Printed all double excitations greater than 0.052506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6012 %
|
||
|
||
Double Excitation Contribution : 5.3988 %
|
||
|
||
||T1||/||T2|| : 4.1860
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.952946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063564 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098635 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069521 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062145 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194526
|
||
|
||
Printed all double excitations greater than 0.046471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3002 %
|
||
|
||
Double Excitation Contribution : 6.6998 %
|
||
|
||
||T1||/||T2|| : 3.7317
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.575731 |
|
||
| 2 2 | 2 1 | 277 | | -0.337333 |
|
||
| 3 3 | 1 1 | 307 | | -0.575731 |
|
||
| 3 3 | 2 1 | 308 | | 0.337333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.054228 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.054228 |
|
||
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.074102 |
|
||
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | -0.074102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9526
|
||
|
||
Printed all single excitations greater than 0.193184
|
||
|
||
Printed all double excitations greater than 0.051768
|
||
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= 0.496687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458095 12.465409
|
||
2 0.496748 13.517211
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.663267399937894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4654 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1232 %
|
||
|
||
Double Excitation Contribution : 6.8768 %
|
||
|
||
||T1||/||T2|| : 3.6799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.948753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076520 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076293 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057515 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094210 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193001
|
||
|
||
Printed all double excitations greater than 0.052447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6100 %
|
||
|
||
Double Excitation Contribution : 5.3900 %
|
||
|
||
||T1||/||T2|| : 4.1896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.952984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.063492 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.098552 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.069508 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.062056 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.062056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.194535
|
||
|
||
Printed all double excitations greater than 0.046433
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458095
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458218 12.468743
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.458218 12.468736
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.701798139873645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1430 %
|
||
|
||
Double Excitation Contribution : 6.8570 %
|
||
|
||
||T1||/||T2|| : 3.6856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.948848 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.076304 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.076173 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.057492 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.094043 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.094043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.193021
|
||
|
||
Printed all double excitations greater than 0.052372
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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= 0.473348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4286572444 11.6643569718
|
||
2 0.4570651470 12.4373753252
|
||
3 0.4695548330 12.7772369695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.731358538182576
|
||
@@ 1 2 -112.702950635539267
|
||
@@ 1 3 -112.690460949541233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
|
||
|
||
||T1||/||T2|| : 8.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.856679 |
|
||
| 1 1 | 2 5 | 222 | | -0.446894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.7363 %
|
||
|
||
||T1||/||T2|| : 9.4717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.320664 |
|
||
| 1 1 | 2 5 | 222 | | 0.418470 |
|
||
| 2 2 | 1 1 | 276 | | -0.468513 |
|
||
| 2 2 | 2 1 | 277 | | 0.302570 |
|
||
| 3 3 | 1 1 | 307 | | -0.468513 |
|
||
| 3 3 | 2 1 | 308 | | 0.302570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027446 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2747 % / 1.1420 %
|
||
|
||
||T1||/||T2|| : 8.3419
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.296822 |
|
||
| 1 1 | 2 5 | 222 | | 0.753126 |
|
||
| 2 2 | 1 1 | 276 | | 0.321965 |
|
||
| 3 3 | 1 1 | 307 | | 0.321967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038397 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025085 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9299
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023805
|
||
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= 0.469555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428662 11.664492
|
||
2 0.457064 12.437339
|
||
3 0.469557 12.777282
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.690459279528028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6645 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
|
||
|
||
||T1||/||T2|| : 8.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.856677 |
|
||
| 1 1 | 2 5 | 222 | | -0.446893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039662 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4373 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.7362 %
|
||
|
||
||T1||/||T2|| : 9.4718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.320653 |
|
||
| 1 1 | 2 5 | 222 | | 0.418335 |
|
||
| 2 2 | 1 1 | 276 | | -0.468559 |
|
||
| 2 2 | 2 1 | 277 | | 0.302595 |
|
||
| 3 3 | 1 1 | 307 | | -0.468559 |
|
||
| 3 3 | 2 1 | 308 | | 0.302596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027441 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2746 % / 1.1421 %
|
||
|
||
||T1||/||T2|| : 8.3417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.296889 |
|
||
| 1 1 | 2 5 | 222 | | 0.753227 |
|
||
| 2 2 | 1 1 | 276 | | 0.321861 |
|
||
| 3 3 | 1 1 | 307 | | 0.321863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.038403 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.025088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9299
|
||
|
||
|
||
Printed all single excitations greater than 0.198578
|
||
|
||
|
||
Printed all double excitations greater than 0.023806
|
||
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= 0.457064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428678 11.664934
|
||
2 0.457059 12.437219
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.702956396380117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2630 % / 1.1851 %
|
||
|
||
||T1||/||T2|| : 8.2496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.856658 |
|
||
| 1 1 | 2 5 | 222 | | -0.446918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039661 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3661 % / 0.7363 %
|
||
|
||
||T1||/||T2|| : 9.4715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.320769 |
|
||
| 1 1 | 2 5 | 222 | | 0.418275 |
|
||
| 2 2 | 1 1 | 276 | | -0.468552 |
|
||
| 2 2 | 2 1 | 277 | | 0.302585 |
|
||
| 3 3 | 1 1 | 307 | | -0.468553 |
|
||
| 3 3 | 2 1 | 308 | | 0.302586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.027444 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.023571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020999
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428771 11.667444
|
||
|
||
Converged root to diff. -0.000092 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.731245095165065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2623 % / 1.1826 %
|
||
|
||
||T1||/||T2|| : 8.2589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.856680 |
|
||
| 1 1 | 2 5 | 222 | | -0.446907 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039607 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.198550
|
||
|
||
|
||
Printed all double excitations greater than 0.024041
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.592296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3767445630 10.2517410516
|
||
2 0.5192667600 14.1299673152
|
||
3 0.5880604441 16.0019386830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.783271219628247
|
||
@@ 2 2 -112.640749022533342
|
||
@@ 2 3 -112.571955338484628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4922 %
|
||
|
||
Double Excitation Contribution : 6.5078 %
|
||
|
||
||T1||/||T2|| : 3.7903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.885636 |
|
||
| 2 1 | 2 5 | 126 | | -0.330484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058805 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193383
|
||
|
||
Printed all double excitations greater than 0.051021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2445 %
|
||
|
||
Double Excitation Contribution : 5.7555 %
|
||
|
||
||T1||/||T2|| : 4.0466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.348492 |
|
||
| 2 1 | 2 5 | 126 | | 0.881452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096392 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056469 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.194159
|
||
|
||
Printed all double excitations greater than 0.047981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1983 %
|
||
|
||
Double Excitation Contribution : 9.8017 %
|
||
|
||
||T1||/||T2|| : 3.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.813278 |
|
||
| 2 1 | 2 4 | 95 | | -0.406099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.079006 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068369 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103463 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9232
|
||
|
||
Printed all single excitations greater than 0.189946
|
||
|
||
Printed all double excitations greater than 0.062615
|
||
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= 0.588060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376755 10.252022
|
||
2 0.519277 14.130237
|
||
3 0.588067 16.002107
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.571949145735616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4923 %
|
||
|
||
Double Excitation Contribution : 6.5077 %
|
||
|
||
||T1||/||T2|| : 3.7903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.885630 |
|
||
| 2 1 | 2 5 | 126 | | -0.330493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074300 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068260 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058804 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062887 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193383
|
||
|
||
Printed all double excitations greater than 0.051021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2446 %
|
||
|
||
Double Excitation Contribution : 5.7554 %
|
||
|
||
||T1||/||T2|| : 4.0466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.348493 |
|
||
| 2 1 | 2 5 | 126 | | 0.881451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075922 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.065345 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096393 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056470 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.194159
|
||
|
||
Printed all double excitations greater than 0.047981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2024 %
|
||
|
||
Double Excitation Contribution : 9.7976 %
|
||
|
||
||T1||/||T2|| : 3.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.813296 |
|
||
| 2 1 | 2 4 | 95 | | -0.406106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078972 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068356 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103425 |
|
||
| 1 1 2 1 | 49 30 1 3 | 204 140 | 31618 | -0.065344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9232
|
||
|
||
Printed all single excitations greater than 0.189950
|
||
|
||
Printed all double excitations greater than 0.062602
|
||
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= 0.519277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376940 10.257061
|
||
2 0.519467 14.135406
|
||
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= 0.519467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376940 10.257049
|
||
2 0.519466 14.135395
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.640549555761964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5199 %
|
||
|
||
Double Excitation Contribution : 6.4801 %
|
||
|
||
||T1||/||T2|| : 3.7989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.885666 |
|
||
| 2 1 | 2 5 | 126 | | -0.330711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.074105 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.068056 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058596 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062573 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193411
|
||
|
||
Printed all double excitations greater than 0.050912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2770 %
|
||
|
||
Double Excitation Contribution : 5.7230 %
|
||
|
||
||T1||/||T2|| : 4.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.348714 |
|
||
| 2 1 | 2 5 | 126 | | 0.881506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.075690 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.064939 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.096025 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.056419 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.194193
|
||
|
||
Printed all double excitations greater than 0.047845
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377295 10.266723
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377294 10.266703
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.782721392945888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5714 %
|
||
|
||
Double Excitation Contribution : 6.4286 %
|
||
|
||
||T1||/||T2|| : 3.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.885771 |
|
||
| 2 1 | 2 5 | 126 | | -0.331019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073706 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.067668 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.058229 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.062056 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.060485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.193465
|
||
|
||
Printed all double excitations greater than 0.050709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.544528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2913326985 7.9275659908
|
||
2 0.5000180911 13.6061843881
|
||
3 0.5428469013 14.7716155977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.868683084119695
|
||
@@ 2 2 -112.659997691512089
|
||
@@ 2 3 -112.617168881311343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
|
||
|
||
||T1||/||T2|| : 9.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.824982 |
|
||
| 2 1 | 2 5 | 126 | | -0.513183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.525250 |
|
||
| 2 1 | 2 5 | 126 | | 0.821669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
|
||
|
||
||T1||/||T2|| : 6.5828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.811852 |
|
||
| 2 1 | 2 4 | 95 | | 0.499752 |
|
||
| 2 1 | 3 4 | 96 | | 0.207337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
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= 0.542847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291335 7.927636
|
||
2 0.500020 13.606232
|
||
3 0.542840 14.771440
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.617175320191834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
|
||
|
||
||T1||/||T2|| : 9.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.824981 |
|
||
| 2 1 | 2 5 | 126 | | -0.513184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022666 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026352 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.525249 |
|
||
| 2 1 | 2 5 | 126 | | 0.821670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046450 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028284 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
|
||
|
||
||T1||/||T2|| : 6.5828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.811852 |
|
||
| 2 1 | 2 4 | 95 | | 0.499752 |
|
||
| 2 1 | 3 4 | 96 | | 0.207336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039623 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.030711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
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= 0.500020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291431 7.930254
|
||
2 0.500128 13.609184
|
||
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= 0.500128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291431 7.930250
|
||
2 0.500128 13.609181
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.659887584830855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1657 % / 0.8646 %
|
||
|
||
||T1||/||T2|| : 9.8013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.824952 |
|
||
| 2 1 | 2 5 | 126 | | -0.513243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022644 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026317 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022595 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 1.4117 %
|
||
|
||
||T1||/||T2|| : 7.6740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.525281 |
|
||
| 2 1 | 2 5 | 126 | | 0.821675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.046380 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.028237 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | -0.026275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025844
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291868 7.942140
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291868 7.942124
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.868148074717496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1645 % / 0.8557 %
|
||
|
||
||T1||/||T2|| : 9.8502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.824847 |
|
||
| 2 1 | 2 5 | 126 | | -0.513460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.022468 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.026088 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022354 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.023204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.592296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3767445630 10.2517410516
|
||
2 0.5192667600 14.1299673152
|
||
3 0.5880604441 16.0019386830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.783271219628261
|
||
@@ 3 2 -112.640749022533200
|
||
@@ 3 3 -112.571955338484628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4922 %
|
||
|
||
Double Excitation Contribution : 6.5078 %
|
||
|
||
||T1||/||T2|| : 3.7903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.885636 |
|
||
| 3 1 | 2 5 | 126 | | -0.330484 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058805 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193383
|
||
|
||
Printed all double excitations greater than 0.051021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1300 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2445 %
|
||
|
||
Double Excitation Contribution : 5.7555 %
|
||
|
||
||T1||/||T2|| : 4.0466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.348492 |
|
||
| 3 1 | 2 5 | 126 | | 0.881452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096392 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.194159
|
||
|
||
Printed all double excitations greater than 0.047981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1983 %
|
||
|
||
Double Excitation Contribution : 9.8017 %
|
||
|
||
||T1||/||T2|| : 3.0335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.813278 |
|
||
| 3 1 | 2 4 | 95 | | -0.406099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103463 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065363 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068369 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.079006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9232
|
||
|
||
Printed all single excitations greater than 0.189946
|
||
|
||
Printed all double excitations greater than 0.062615
|
||
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= 0.588060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376755 10.252022
|
||
2 0.519277 14.130237
|
||
3 0.588067 16.002107
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.571949145735616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2520 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4923 %
|
||
|
||
Double Excitation Contribution : 6.5077 %
|
||
|
||
||T1||/||T2|| : 3.7903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.885630 |
|
||
| 3 1 | 2 5 | 126 | | -0.330493 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058804 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074300 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068260 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062887 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193383
|
||
|
||
Printed all double excitations greater than 0.051021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2446 %
|
||
|
||
Double Excitation Contribution : 5.7554 %
|
||
|
||
||T1||/||T2|| : 4.0466
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.348493 |
|
||
| 3 1 | 2 5 | 126 | | 0.881451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055488 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075922 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.065345 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096393 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056470 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.194159
|
||
|
||
Printed all double excitations greater than 0.047981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2024 %
|
||
|
||
Double Excitation Contribution : 9.7976 %
|
||
|
||
||T1||/||T2|| : 3.0342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.813296 |
|
||
| 3 1 | 2 4 | 95 | | -0.406106 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103425 |
|
||
| 3 1 1 1 | 9 31 1 3 | 9 141 | 31649 | -0.065344 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068356 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9232
|
||
|
||
Printed all single excitations greater than 0.189950
|
||
|
||
Printed all double excitations greater than 0.062602
|
||
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= 0.519277
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376940 10.257061
|
||
2 0.519467 14.135406
|
||
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= 0.519467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376940 10.257049
|
||
2 0.519466 14.135395
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.640549555761822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5199 %
|
||
|
||
Double Excitation Contribution : 6.4801 %
|
||
|
||
||T1||/||T2|| : 3.7989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.885666 |
|
||
| 3 1 | 2 5 | 126 | | -0.330711 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058596 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.074105 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.068056 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062573 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060755 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
Printed all single excitations greater than 0.193411
|
||
|
||
Printed all double excitations greater than 0.050912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2770 %
|
||
|
||
Double Excitation Contribution : 5.7230 %
|
||
|
||
||T1||/||T2|| : 4.0587
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.348714 |
|
||
| 3 1 | 2 5 | 126 | | 0.881506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055309 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.075690 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.064939 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.096025 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.056419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.194193
|
||
|
||
Printed all double excitations greater than 0.047845
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.376940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377295 10.266723
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.377295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.377294 10.266703
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.782721392945916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5714 %
|
||
|
||
Double Excitation Contribution : 6.4286 %
|
||
|
||
||T1||/||T2|| : 3.8152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.885771 |
|
||
| 3 1 | 2 5 | 126 | | -0.331019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.058229 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073706 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.067668 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.062056 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.060485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.193465
|
||
|
||
Printed all double excitations greater than 0.050709
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.544528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2913326985 7.9275659908
|
||
2 0.5000180911 13.6061843881
|
||
3 0.5428469013 14.7716155977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.868683084119695
|
||
@@ 3 2 -112.659997691511975
|
||
@@ 3 3 -112.617168881311343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
|
||
|
||
||T1||/||T2|| : 9.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.824982 |
|
||
| 3 1 | 2 5 | 126 | | -0.513183 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.525250 |
|
||
| 3 1 | 2 5 | 126 | | 0.821669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
|
||
|
||
||T1||/||T2|| : 6.5828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.811852 |
|
||
| 3 1 | 2 4 | 95 | | 0.499752 |
|
||
| 3 1 | 3 4 | 96 | | 0.207337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030712 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
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= 0.542847
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291335 7.927636
|
||
2 0.500020 13.606232
|
||
3 0.542840 14.771440
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.617175320191834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9681 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1659 % / 0.8660 %
|
||
|
||
||T1||/||T2|| : 9.7933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.824981 |
|
||
| 3 1 | 2 5 | 126 | | -0.513184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022666 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026352 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022640 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198965
|
||
|
||
|
||
Printed all double excitations greater than 0.020316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2587 % / 1.4152 %
|
||
|
||
||T1||/||T2|| : 7.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.525249 |
|
||
| 3 1 | 2 5 | 126 | | 0.821670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028284 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046450 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032651 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033762 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198319
|
||
|
||
|
||
Printed all double excitations greater than 0.025876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4805 % / 1.7751 %
|
||
|
||
||T1||/||T2|| : 6.5828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.811852 |
|
||
| 3 1 | 2 4 | 95 | | 0.499752 |
|
||
| 3 1 | 3 4 | 96 | | 0.207336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030711 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.039623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
|
||
Printed all single excitations greater than 0.197731
|
||
|
||
|
||
Printed all double excitations greater than 0.030038
|
||
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= 0.500020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291431 7.930254
|
||
2 0.500128 13.609184
|
||
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= 0.500128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291431 7.930250
|
||
2 0.500128 13.609181
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.659887584830756
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9698 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1657 % / 0.8646 %
|
||
|
||
||T1||/||T2|| : 9.8013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.824952 |
|
||
| 3 1 | 2 5 | 126 | | -0.513243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022644 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026317 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022595 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198967
|
||
|
||
|
||
Printed all double excitations greater than 0.020300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2580 % / 1.4117 %
|
||
|
||
||T1||/||T2|| : 7.6740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.525281 |
|
||
| 3 1 | 2 5 | 126 | | 0.821675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.028237 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.046380 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032590 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | -0.033720 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | -0.026275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198323
|
||
|
||
|
||
Printed all double excitations greater than 0.025844
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291868 7.942140
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.291868
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.291868 7.942124
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.868148074717496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9799 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1645 % / 0.8557 %
|
||
|
||
||T1||/||T2|| : 9.8502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.824847 |
|
||
| 3 1 | 2 5 | 126 | | -0.513460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.022468 |
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.026088 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022354 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.023204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020200
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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= 0.710025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5200793200 14.1520781954
|
||
2 0.5232266763 14.2377221190
|
||
3 0.7056790315 19.2025032546
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.639936462611459
|
||
@@ 4 2 -112.636789106236236
|
||
@@ 4 3 -112.454336751100072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1644 %
|
||
|
||
Double Excitation Contribution : 4.8356 %
|
||
|
||
||T1||/||T2|| : 4.4362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.576974 |
|
||
| 2 3 | 2 1 | 113 | | -0.342958 |
|
||
| 3 2 | 1 1 | 81 | | -0.576974 |
|
||
| 3 2 | 2 1 | 82 | | 0.342958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044242 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044242 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044242 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.195104
|
||
|
||
Printed all double excitations greater than 0.043980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9489 %
|
||
|
||
Double Excitation Contribution : 8.0511 %
|
||
|
||
||T1||/||T2|| : 3.3794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.571579 |
|
||
| 2 3 | 2 1 | 113 | | -0.334733 |
|
||
| 3 2 | 1 1 | 81 | | 0.571579 |
|
||
| 3 2 | 2 1 | 82 | | -0.334733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101753 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074770 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074770 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.191780
|
||
|
||
Printed all double excitations greater than 0.056749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0572 %
|
||
|
||
Double Excitation Contribution : 8.9428 %
|
||
|
||
||T1||/||T2|| : 3.1910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.341846 |
|
||
| 2 3 | 2 1 | 113 | | 0.537438 |
|
||
| 3 2 | 1 1 | 81 | | 0.341845 |
|
||
| 3 2 | 2 1 | 82 | | 0.537437 |
|
||
| 4 1 | 1 5 | 65 | | -0.285338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074020 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074020 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.190848
|
||
|
||
Printed all double excitations greater than 0.059809
|
||
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= 0.705679
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520087 14.152282
|
||
2 0.523235 14.237953
|
||
3 0.705687 19.202710
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.454329155795833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1657 %
|
||
|
||
Double Excitation Contribution : 4.8343 %
|
||
|
||
||T1||/||T2|| : 4.4368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.576982 |
|
||
| 2 3 | 2 1 | 113 | | -0.342953 |
|
||
| 3 2 | 1 1 | 81 | | -0.576982 |
|
||
| 3 2 | 2 1 | 82 | | 0.342953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.044234 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.044234 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.044234 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.044234 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9534
|
||
|
||
Printed all single excitations greater than 0.195106
|
||
|
||
Printed all double excitations greater than 0.043974
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9489 %
|
||
|
||
Double Excitation Contribution : 8.0511 %
|
||
|
||
||T1||/||T2|| : 3.3795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.571583 |
|
||
| 2 3 | 2 1 | 113 | | -0.334727 |
|
||
| 3 2 | 1 1 | 81 | | 0.571583 |
|
||
| 3 2 | 2 1 | 82 | | -0.334727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.101752 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.074769 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.191780
|
||
|
||
Printed all double excitations greater than 0.056749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0602 %
|
||
|
||
Double Excitation Contribution : 8.9398 %
|
||
|
||
||T1||/||T2|| : 3.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.341836 |
|
||
| 2 3 | 2 1 | 113 | | 0.537458 |
|
||
| 3 2 | 1 1 | 81 | | 0.341835 |
|
||
| 3 2 | 2 1 | 82 | | 0.537458 |
|
||
| 4 1 | 1 5 | 65 | | -0.285337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074010 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.074009 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.109020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.190851
|
||
|
||
Printed all double excitations greater than 0.059799
|
||
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= 0.523235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520324 14.158738
|
||
2 0.523631 14.248734
|
||
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= 0.523631
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520324 14.158728
|
||
2 0.523631 14.248716
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.636385089791261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2247 %
|
||
|
||
Double Excitation Contribution : 4.7753 %
|
||
|
||
||T1||/||T2|| : 4.4656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.577163 |
|
||
| 2 3 | 2 1 | 113 | | -0.343115 |
|
||
| 3 2 | 1 1 | 81 | | -0.577163 |
|
||
| 3 2 | 2 1 | 82 | | 0.343115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195166
|
||
|
||
Printed all double excitations greater than 0.008741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0969 %
|
||
|
||
Double Excitation Contribution : 7.9031 %
|
||
|
||
||T1||/||T2|| : 3.4137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.571992 |
|
||
| 2 3 | 2 1 | 113 | | -0.335174 |
|
||
| 3 2 | 1 1 | 81 | | 0.571992 |
|
||
| 3 2 | 2 1 | 82 | | -0.335174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.099625 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.073602 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.073602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.191934
|
||
|
||
Printed all double excitations greater than 0.056225
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.520324
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.520327 14.158811
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.639689031623391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2247 %
|
||
|
||
Double Excitation Contribution : 4.7753 %
|
||
|
||
||T1||/||T2|| : 4.4656
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.577163 |
|
||
| 2 3 | 2 1 | 113 | | -0.343115 |
|
||
| 3 2 | 1 1 | 81 | | -0.577163 |
|
||
| 3 2 | 2 1 | 82 | | 0.343115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.011945 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.011945 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.009133 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.012076 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.022075 |
|
||
| 4 2 2 1 | 11 1 1 5 | 166 125 | 28190 | 0.011868 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.015855 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | -0.010335 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.009133 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.012076 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.022075 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | 28237 | -0.011868 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.015855 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | 0.010335 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.009133 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.022075 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.015855 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.012076 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | 35607 | 0.011868 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | -0.010335 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.009133 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.022075 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.015855 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.012076 |
|
||
| 3 1 1 2 | 1 27 5 1 | 125 182 | 41031 | 0.011868 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | -0.010335 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.014608 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | 72952 | 0.010355 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.011933 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.012131 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.012239 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011780 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.014608 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.014135 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.012155 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.043704 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | 78344 | 0.020897 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.026117 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.028507 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | 78650 | -0.021766 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.020367 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.025666 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | 78681 | -0.021766 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.014989 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | 79692 | -0.008830 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.014608 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.014135 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.012155 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.043704 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | 88760 | -0.020897 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.026117 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | 89041 | -0.014702 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | 89042 | 0.011699 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | 89044 | -0.010355 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | 89045 | 0.009366 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | 89047 | -0.009146 |
|
||
| 4 1 1 1 | 2 51 2 5 | 18 271 | 89434 | 0.011861 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | 90053 | -0.010326 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | 90058 | 0.010226 |
|
||
| 3 1 2 1 | 30 32 1 4 | 110 197 | 79018 | -0.011861 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.011933 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.012131 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.043704 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | 88791 | -0.018057 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.031827 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.012420 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.025666 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | 89097 | 0.021766 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.014989 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.014608 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | 72921 | -0.010355 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.043704 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | 78313 | 0.018057 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.031827 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.012420 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | 78594 | 0.014702 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | 78595 | -0.011699 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | 78597 | -0.010355 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | 78598 | -0.009366 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | 78600 | 0.009146 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | 79606 | -0.010326 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | 79611 | 0.010226 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.012239 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011780 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.028507 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | 89128 | 0.021766 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.020367 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | 90108 | -0.008830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195166
|
||
|
||
Printed all double excitations greater than 0.008741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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= 0.706012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4922337440 13.3943615292
|
||
2 0.5125208616 13.9464020806
|
||
3 0.7027644827 19.1231943483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.667782038578707
|
||
@@ 4 2 -112.647494920983377
|
||
@@ 4 3 -112.457251299866613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 1.0188 %
|
||
|
||
||T1||/||T2|| : 8.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.575434 |
|
||
| 2 3 | 2 1 | 113 | | -0.355323 |
|
||
| 3 2 | 1 1 | 81 | | 0.575434 |
|
||
| 3 2 | 2 1 | 82 | | -0.355323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013319 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013319 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.004424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 2.0449 %
|
||
|
||
||T1||/||T2|| : 6.5404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.584466 |
|
||
| 2 3 | 2 1 | 113 | | 0.346646 |
|
||
| 3 2 | 1 1 | 81 | | 0.584466 |
|
||
| 3 2 | 2 1 | 82 | | -0.346646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3966 % / 1.8898 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.356207 |
|
||
| 2 3 | 2 1 | 113 | | 0.587194 |
|
||
| 3 2 | 1 1 | 81 | | 0.356209 |
|
||
| 3 2 | 2 1 | 82 | | 0.587198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
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= 0.702764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492232 13.394304
|
||
2 0.512521 13.946395
|
||
3 0.702757 19.122991
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.457258772143376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2042 % / 1.0188 %
|
||
|
||
||T1||/||T2|| : 8.9870
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.575434 |
|
||
| 2 3 | 2 1 | 113 | | -0.355324 |
|
||
| 3 2 | 1 1 | 81 | | 0.575434 |
|
||
| 3 2 | 2 1 | 82 | | -0.355324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005217 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005217 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004686 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006284 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005490 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006211 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004865 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004638 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006032 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010501 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005952 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007467 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005143 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004638 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010501 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007467 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006032 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005952 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005143 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006211 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006284 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004865 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005490 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004686 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005414 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005893 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005892 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004825 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005307 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006002 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005743 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007228 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007805 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007110 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004671 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005894 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015445 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006827 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008151 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011339 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005062 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013320 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008547 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009643 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010946 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010455 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007617 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004468 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004598 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007228 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007805 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007110 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004671 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005894 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015445 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006827 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011339 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005140 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007891 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006337 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005112 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005207 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004980 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004800 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008151 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005062 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005431 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005281 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005414 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005893 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005892 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021369 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.008040 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016410 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005834 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010946 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010455 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007617 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004468 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021369 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.008040 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016410 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005834 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005140 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007891 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006337 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005112 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005207 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004980 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004800 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005431 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005281 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004825 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005307 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006002 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005743 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013320 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008547 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009643 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.004424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7157 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2394 % / 2.0449 %
|
||
|
||
||T1||/||T2|| : 6.5404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.584466 |
|
||
| 2 3 | 2 1 | 113 | | 0.346646 |
|
||
| 3 2 | 1 1 | 81 | | 0.584466 |
|
||
| 3 2 | 2 1 | 82 | | -0.346646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.053229 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.039220 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.039220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.197702
|
||
|
||
|
||
Printed all double excitations greater than 0.030228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3966 % / 1.8898 %
|
||
|
||
||T1||/||T2|| : 6.5373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.356204 |
|
||
| 2 3 | 2 1 | 113 | | 0.587195 |
|
||
| 3 2 | 1 1 | 81 | | 0.356206 |
|
||
| 3 2 | 2 1 | 82 | | 0.587200 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037522 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.037522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.197700
|
||
|
||
|
||
Printed all double excitations greater than 0.030242
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.512521
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492382 13.398397
|
||
2 0.512943 13.957876
|
||
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= 0.512943
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492382 13.398403
|
||
2 0.512943 13.957877
|
||
|
||
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 -112.647073237965529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7925 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2021 % / 1.0054 %
|
||
|
||
||T1||/||T2|| : 9.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.575436 |
|
||
| 2 3 | 2 1 | 113 | | -0.355472 |
|
||
| 3 2 | 1 1 | 81 | | 0.575436 |
|
||
| 3 2 | 2 1 | 82 | | -0.355472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005185 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005185 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006248 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005458 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006155 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004841 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004618 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006017 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010422 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005934 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007420 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005130 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004618 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010422 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007420 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006017 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005934 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005130 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006155 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006248 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004841 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005458 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005320 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005819 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005824 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004725 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005190 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005934 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005668 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007167 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007761 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007058 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004651 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005869 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015211 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006751 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008088 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011259 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005028 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013169 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008453 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009591 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010812 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010342 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007577 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004430 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004563 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007167 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007761 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007058 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004651 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005869 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015211 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006751 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011259 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005101 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007813 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006304 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005073 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005186 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004949 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004784 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008088 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005028 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005409 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005266 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005320 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005819 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005824 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021092 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007954 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016305 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005817 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010812 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010342 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007577 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004430 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021092 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007954 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016305 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005817 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005101 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007813 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006304 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005073 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005186 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004949 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004784 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005409 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005266 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004725 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005190 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005934 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005668 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013169 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008453 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009591 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.004396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7637 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2365 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 6.6118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.584526 |
|
||
| 2 3 | 2 1 | 113 | | 0.346946 |
|
||
| 3 2 | 1 1 | 81 | | 0.584526 |
|
||
| 3 2 | 2 1 | 82 | | -0.346946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.051997 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.038529 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.038529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197751
|
||
|
||
|
||
Printed all double excitations greater than 0.029909
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.492382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.492398 13.398830
|
||
|
||
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.667617835647775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7937 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2019 % / 1.0045 %
|
||
|
||
||T1||/||T2|| : 9.0497
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.575437 |
|
||
| 2 3 | 2 1 | 113 | | -0.355487 |
|
||
| 3 2 | 1 1 | 81 | | 0.575437 |
|
||
| 3 2 | 2 1 | 82 | | -0.355487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.005182 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.005182 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004676 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | (-) 28183 | -0.006245 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | 0.005456 |
|
||
| 4 2 2 1 | 2 2 1 5 | 157 126 | (-) 28407 | 0.006152 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | 0.004840 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | (-) 14223 | -0.004615 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.006015 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010416 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | -0.005933 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | 0.007417 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005129 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | (-) 35093 | 0.004615 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010416 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | -0.007417 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.006015 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | 0.005933 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005129 |
|
||
| 3 1 1 2 | 2 18 5 1 | 126 173 | (-) 38998 | -0.006152 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | (-) 39449 | -0.006245 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | 0.004840 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | -0.005456 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004676 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.005313 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.005812 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.005817 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.004719 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.005181 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005930 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005663 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.007163 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.007758 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.007054 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004649 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.005866 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.015194 |
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (-) 78344 | 0.006749 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008078 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011251 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005023 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.013163 |
|
||
| 4 1 1 1 | 10 30 2 4 | 26 195 | (-) 78650 | -0.008447 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.009588 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.010807 |
|
||
| 4 1 1 1 | 9 30 4 4 | 57 195 | (-) 78681 | -0.010336 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.007574 |
|
||
| 4 1 1 1 | 7 32 2 4 | 23 197 | (-) 78931 | 0.004427 |
|
||
| 4 1 1 1 | 10 37 5 4 | 74 202 | (-) 79692 | -0.004561 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.007163 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.007758 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.007054 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004649 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.005866 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.015194 |
|
||
| 4 1 1 1 | 6 46 4 5 | 54 266 | (-) 88760 | 0.006749 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011251 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (+) 89041 | -0.005098 |
|
||
| 4 1 1 1 | 3 48 4 5 | 51 268 | (-) 89041 | 0.007808 |
|
||
| 4 1 1 1 | 4 48 4 5 | 52 268 | (-) 89042 | -0.006302 |
|
||
| 4 1 1 1 | 6 48 4 5 | 54 268 | (-) 89044 | 0.005072 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (+) 89045 | 0.005184 |
|
||
| 4 1 1 1 | 7 48 4 5 | 55 268 | (-) 89045 | -0.004947 |
|
||
| 4 1 1 1 | 9 48 4 5 | 57 268 | (-) 89047 | 0.004782 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008078 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005023 |
|
||
| 4 1 1 1 | 5 55 5 5 | 69 275 | (-) 90053 | 0.005408 |
|
||
| 4 1 1 1 | 10 55 5 5 | 74 275 | (-) 90058 | -0.005265 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.005313 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.005812 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.005817 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.021072 |
|
||
| 3 1 2 1 | 5 46 1 5 | 85 266 | (-) 88791 | 0.007952 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016296 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.005815 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.010807 |
|
||
| 3 1 2 1 | 27 48 1 5 | 107 268 | (-) 89097 | -0.010336 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | -0.007574 |
|
||
| 3 1 2 1 | 24 50 1 5 | 104 270 | (-) 89378 | 0.004427 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.021072 |
|
||
| 2 1 3 1 | 4 27 1 4 | 115 192 | (-) 78313 | 0.007952 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016296 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.005815 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (+) 78594 | -0.005098 |
|
||
| 2 1 3 1 | 1 29 1 4 | 112 194 | (-) 78594 | 0.007808 |
|
||
| 2 1 3 1 | 2 29 1 4 | 113 194 | (-) 78595 | -0.006302 |
|
||
| 2 1 3 1 | 4 29 1 4 | 115 194 | (-) 78597 | -0.005072 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (+) 78598 | 0.005184 |
|
||
| 2 1 3 1 | 5 29 1 4 | 116 194 | (-) 78598 | -0.004947 |
|
||
| 2 1 3 1 | 7 29 1 4 | 118 194 | (-) 78600 | 0.004782 |
|
||
| 2 1 3 1 | 19 36 1 4 | 130 201 | (-) 79606 | -0.005408 |
|
||
| 2 1 3 1 | 24 36 1 4 | 135 201 | (-) 79611 | 0.005265 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.004719 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.005181 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005930 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005663 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.013163 |
|
||
| 2 1 3 1 | 27 48 1 5 | 138 268 | (-) 89128 | -0.008447 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | -0.009588 |
|
||
| 2 1 3 1 | 13 55 1 5 | 124 275 | (-) 90108 | 0.004561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198790
|
||
|
||
|
||
Printed all double excitations greater than 0.004393
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
Total MP2 energy: -113.1368720711
|
||
Total CC2 energy: -113.1407978139
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4651851 | 12.65833 | 102096.331 | 96.08 |
|
||
| ^1A1 | 2 | 0.5045363 | 13.72913 | 110732.927 | 97.09 |
|
||
| ^1A1 | 3 | 0.5386162 | 14.65649 | 118212.588 | 97.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4346298 | 11.82688 | 95390.207 | 99.14 |
|
||
| ^3A1 | 2 | 0.4628135 | 12.59379 | 101575.812 | 99.21 |
|
||
| ^3A1 | 3 | 0.4765425 | 12.96738 | 104588.979 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 |
|
||
| ^1B1 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 |
|
||
| ^1B1 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 |
|
||
| ^3B1 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 |
|
||
| ^3B1 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3837875 | 10.44339 | 84231.624 | 96.44 |
|
||
| ^1B2 | 2 | 0.5250733 | 14.28797 | 115240.257 | 96.66 |
|
||
| ^1B2 | 3 | 0.5889453 | 16.02602 | 129258.561 | 94.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2946438 | 8.01767 | 64666.848 | 99.39 |
|
||
| ^3B2 | 2 | 0.5071286 | 13.79967 | 111301.872 | 99.04 |
|
||
| ^3B2 | 3 | 0.5423442 | 14.75794 | 119030.792 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5286223 | 14.38454 | 116019.184 | 97.02 |
|
||
| ^1A2 | 2 | 0.5386162 | 14.65649 | 118212.586 | 96.56 |
|
||
| ^1A2 | 3 | 0.7139894 | 19.42864 | 156702.549 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4997798 | 13.59970 | 109688.980 | 99.17 |
|
||
| ^3A2 | 2 | 0.5280967 | 14.37024 | 115903.817 | 98.95 |
|
||
| ^3A2 | 3 | 0.7094426 | 19.30491 | 155704.644 | 98.64 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.6756126973
|
||
2 ^1A1 -112.6362614713
|
||
3 ^1A1 -112.6021816281
|
||
1 ^3A1 -112.7061680461
|
||
2 ^3A1 -112.6779843548
|
||
3 ^3A1 -112.6642553574
|
||
1 ^1B1 -112.7570102929
|
||
2 ^1B1 -112.6157245625
|
||
3 ^1B1 -112.5518524703
|
||
1 ^3B1 -112.8461539709
|
||
2 ^3B1 -112.6336691672
|
||
3 ^3B1 -112.5984536143
|
||
1 ^1B2 -112.7570102929
|
||
2 ^1B2 -112.6157245625
|
||
3 ^1B2 -112.5518524703
|
||
1 ^3B2 -112.8461539709
|
||
2 ^3B2 -112.6336691672
|
||
3 ^3B2 -112.5984536143
|
||
1 ^1A2 -112.6121755099
|
||
2 ^1A2 -112.6021816365
|
||
3 ^1A2 -112.4268084614
|
||
1 ^3A2 -112.6410180416
|
||
2 ^3A2 -112.6127011609
|
||
3 ^3A2 -112.4313552474
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
Total RSTAR energy: -113.1407978139
|
||
Total CCSD energy: -113.1445673966
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4644981 | 12.63964 | 101945.539 | 94.52 |
|
||
| ^1A1 | 2 | 0.5017756 | 13.65401 | 110127.009 | 95.52 |
|
||
| ^1A1 | 3 | 0.5266780 | 14.33164 | 115592.462 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4339521 | 11.80844 | 95241.482 | 98.85 |
|
||
| ^3A1 | 2 | 0.4570882 | 12.43800 | 100319.263 | 99.10 |
|
||
| ^3A1 | 3 | 0.4733477 | 12.88045 | 103887.818 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 |
|
||
| ^1B1 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 |
|
||
| ^1B1 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 |
|
||
| ^3B1 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 |
|
||
| ^3B1 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3807847 | 10.36168 | 83572.586 | 94.77 |
|
||
| ^1B2 | 2 | 0.5243934 | 14.26947 | 115091.055 | 95.41 |
|
||
| ^1B2 | 3 | 0.5922957 | 16.11719 | 129993.887 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2934445 | 7.98503 | 64403.631 | 99.16 |
|
||
| ^3B2 | 2 | 0.5049553 | 13.74053 | 110824.884 | 98.66 |
|
||
| ^3B2 | 3 | 0.5445280 | 14.81736 | 119510.084 | 98.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5221268 | 14.20779 | 114593.586 | 96.09 |
|
||
| ^1A2 | 2 | 0.5266780 | 14.33164 | 115592.455 | 93.90 |
|
||
| ^1A2 | 3 | 0.7100247 | 19.32076 | 155832.417 | 94.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4924930 | 13.40142 | 108089.724 | 99.01 |
|
||
| ^3A2 | 2 | 0.5160153 | 14.04149 | 113252.276 | 98.32 |
|
||
| ^3A2 | 3 | 0.7060118 | 19.21156 | 154951.678 | 98.37 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.6800693378
|
||
2 ^1A1 -112.6427918177
|
||
3 ^1A1 -112.6178893825
|
||
1 ^3A1 -112.7106152721
|
||
2 ^3A1 -112.6874791960
|
||
3 ^3A1 -112.6712196662
|
||
1 ^1B1 -112.7637826740
|
||
2 ^1B1 -112.6201739607
|
||
3 ^1B1 -112.5522716620
|
||
1 ^3B1 -112.8511228585
|
||
2 ^3B1 -112.6396120639
|
||
3 ^3B1 -112.6000393830
|
||
1 ^1B2 -112.7637826740
|
||
2 ^1B2 -112.6201739607
|
||
3 ^1B2 -112.5522716620
|
||
1 ^3B2 -112.8511228585
|
||
2 ^3B2 -112.6396120639
|
||
3 ^3B2 -112.6000393830
|
||
1 ^1A2 -112.6224405966
|
||
2 ^1A2 -112.6178894143
|
||
3 ^1A2 -112.4345426563
|
||
1 ^3A2 -112.6520743722
|
||
2 ^3A2 -112.6285520533
|
||
3 ^3A2 -112.4385555990
|
||
|
||
|
||
Total SCF energy: -112.7037824100
|
||
Total RSTAR energy: -113.1445673966
|
||
Total CC3 energy: -113.1600157826
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4582176 | 12.46874 | 100567.147 | 93.14 |
|
||
| ^1A1 | 2 | 0.4967484 | 13.51721 | 109023.667 | 94.61 |
|
||
| ^1A1 | 3 | 0.5236284 | 14.24865 | 114923.147 | 93.30 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4287707 | 11.66744 | 94104.288 | 98.56 |
|
||
| ^3A1 | 2 | 0.4570594 | 12.43722 | 100312.939 | 98.90 |
|
||
| ^3A1 | 3 | 0.4695565 | 12.77728 | 103055.739 | 98.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 |
|
||
| ^1B1 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 |
|
||
| ^1B1 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 |
|
||
| ^3B1 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 |
|
||
| ^3B1 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3772944 | 10.26670 | 82806.546 | 93.57 |
|
||
| ^1B2 | 2 | 0.5194662 | 14.13540 | 114009.658 | 94.28 |
|
||
| ^1B2 | 3 | 0.5880666 | 16.00211 | 129065.707 | 90.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2918677 | 7.94212 | 64057.557 | 98.98 |
|
||
| ^3B2 | 2 | 0.5001282 | 13.60918 | 109765.451 | 98.33 |
|
||
| ^3B2 | 3 | 0.5428405 | 14.77144 | 119139.709 | 97.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5203268 | 14.15881 | 114198.521 | 95.22 |
|
||
| ^1A2 | 2 | 0.5236307 | 14.24872 | 114923.652 | 92.10 |
|
||
| ^1A2 | 3 | 0.7056866 | 19.20271 | 154880.311 | 91.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4923979 | 13.39883 | 108068.857 | 98.79 |
|
||
| ^3A2 | 2 | 0.5129425 | 13.95788 | 112577.875 | 97.76 |
|
||
| ^3A2 | 3 | 0.7027570 | 19.12299 | 154237.334 | 97.71 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.7017981399
|
||
2 ^1A1 -112.6632673999
|
||
3 ^1A1 -112.6363873907
|
||
1 ^3A1 -112.7312450952
|
||
2 ^3A1 -112.7029563964
|
||
3 ^3A1 -112.6904592795
|
||
1 ^1B1 -112.7827213929
|
||
2 ^1B1 -112.6405495558
|
||
3 ^1B1 -112.5719491457
|
||
1 ^3B1 -112.8681480747
|
||
2 ^3B1 -112.6598875848
|
||
3 ^3B1 -112.6171753202
|
||
1 ^1B2 -112.7827213929
|
||
2 ^1B2 -112.6405495558
|
||
3 ^1B2 -112.5719491457
|
||
1 ^3B2 -112.8681480747
|
||
2 ^3B2 -112.6598875848
|
||
3 ^3B2 -112.6171753202
|
||
1 ^1A2 -112.6396890316
|
||
2 ^1A2 -112.6363850898
|
||
3 ^1A2 -112.4543291558
|
||
1 ^3A2 -112.6676178356
|
||
2 ^3A2 -112.6470732380
|
||
3 ^3A2 -112.4572587721
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 55442.932 19638.222
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:53:50 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 15 hours 24 minutes 13 seconds
|
||
Total wall time used in DALTON: 5 hours 27 minutes 22 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 01:53:50 2020
|
||
Host name : nazare050.cluster
|