19422 lines
932 KiB
Plaintext
19422 lines
932 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
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,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
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)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
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)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
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)
|
||
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)
|
||
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)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
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)
|
||
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)
|
||
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)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
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)
|
||
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)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:24 2020
|
||
Host name : nazare121
|
||
|
||
* Work memory size : 1280000000 = 9.537 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=7.0 Atoms=2
|
||
N 0.0000000 0.0000000000 0.000
|
||
N 0.00000000 0.0000000000 2.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 7.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 7 :
|
||
"/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: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
7 : 0.00000000 0.00000000 1.00000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.058354 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 1.058354
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.842520 0.000000 1.000000 0.000000
|
||
IC 7.842520 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 64440.89 MHz ( 2.149517 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 24.500000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
Time used in DERHAM is 0.15 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 3.65 seconds
|
||
Total CPU time used in HERMIT: 4.03 seconds
|
||
Total wall time used in HERMIT: 1.05 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.710764 -1.377456 -0.467665
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.656200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.698929 -0.810175 -0.212611
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.361200
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.361200
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:25 2020
|
||
Host name : nazare121
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " 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 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 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 0.27 seconds
|
||
WALL time used in FORMSUP is 0.27 seconds
|
||
@ 1 -108.617201386 3.28D+00 -1.09D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007812
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.976658957 6.83D-01 -3.59D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.992803
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.993318671 1.24D-01 -1.67D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999890
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.994530668 2.75D-02 -1.21D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999287
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.994601725 3.94D-03 -7.11D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999512
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.994603518 3.91D-04 -1.79D-06 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999499
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.994603531 3.86D-05 -1.37D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999503
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.994603532 6.51D-06 -1.58D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.999503
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.994603532 8.74D-07 -5.63D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.994603531528 8.74D-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 : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.66845238 -1.49956012 -0.63748890 0.28476071 0.39331096
|
||
0.76579752 1.08641405 1.24587263 1.66257402 2.52584575
|
||
2.68803113 3.00135688 3.04833598 3.40942523 4.76399487
|
||
6.62879912 6.91697651 7.12993604 7.20046407 8.47753240
|
||
8.79226270 9.00043054 9.01371070
|
||
|
||
2 B3u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
|
||
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
|
||
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
|
||
25.90218814
|
||
|
||
3 B2u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
|
||
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
|
||
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
|
||
25.90218814
|
||
|
||
4 B1g 0.76579752 2.52584575 3.00135688 6.91697651 7.12993604
|
||
8.79226270 9.00043054 10.46868207
|
||
|
||
5 B1u -15.66393184 -0.76580435 0.28230897 0.58540683 0.91859668
|
||
1.14070851 1.29150961 1.64657999 2.63950711 3.09698137
|
||
3.29017522 3.52573487 3.76339315 4.65203605 6.21740506
|
||
6.98554486 7.38034246 8.55718304 8.98552428 9.21899631
|
||
9.46960738 10.52574154
|
||
|
||
6 B2g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
|
||
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
|
||
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
|
||
26.76939522
|
||
|
||
7 B3g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
|
||
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
|
||
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
|
||
26.76939522
|
||
|
||
8 Au 1.14070851 3.09698137 3.76339315 7.38034246 8.55718304
|
||
9.46960738 10.52574154 12.07768341
|
||
|
||
E(LUMO) : 0.17003524 au (symmetry 6)
|
||
- E(HOMO) : -0.63113152 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.80116676 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.651 0.368
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.994603531528
|
||
@ Nuclear repulsion: 24.500000000000
|
||
@ Electronic energy: -133.494603531528
|
||
|
||
@ Final gradient norm: 0.000000873954
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:25 2020
|
||
Host name : nazare121
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 24Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7089 -0.0122 0.0024 0.0888 -0.0031 -0.0000 0.1575
|
||
2 N :s 0.0094 0.6578 0.2315 0.0952 0.0175 -0.0000 0.9809
|
||
3 N :s 0.0004 0.0080 -0.0290 -0.8227 0.3055 0.0000 -2.0383
|
||
4 N :s -0.0049 -0.0986 0.0589 -0.1796 0.1755 -0.0000 0.9656
|
||
5 N :s -0.0036 -0.1328 0.2113 3.1620 -0.3716 -0.0000 3.3454
|
||
6 N :pz -0.0089 -0.3742 0.7082 -0.1629 -0.1693 -0.0000 -0.0924
|
||
7 N :pz 0.0043 0.0042 -0.0037 0.2005 0.5225 -0.0000 -0.2482
|
||
8 N :pz 0.0043 0.1171 -0.1051 -0.8697 -2.5710 0.0000 1.7828
|
||
9 N :pz 0.0021 0.0795 -0.0724 0.1053 1.9368 0.0000 -1.3954
|
||
10 N :dxx -0.0006 -0.0007 0.0016 -0.0309 0.0058 -0.0788 -0.0701
|
||
11 N :dyy -0.0006 -0.0007 0.0016 -0.0309 0.0058 0.0788 -0.0701
|
||
12 N :dzz -0.0008 0.0051 -0.0025 -0.0226 -0.0076 0.0000 0.0089
|
||
13 N :dxx 0.0002 -0.0074 0.0040 -0.0466 -0.0092 0.3467 -0.0773
|
||
14 N :dyy 0.0002 -0.0074 0.0040 -0.0466 -0.0092 -0.3467 -0.0773
|
||
15 N :dzz 0.0026 0.0185 -0.0218 -0.1130 0.1214 0.0000 -0.4663
|
||
16 N :dxx 0.0001 -0.0004 -0.0110 -0.5913 0.1944 -0.3253 -1.2985
|
||
17 N :dyy 0.0001 -0.0004 -0.0110 -0.5913 0.1944 0.3253 -1.2985
|
||
18 N :dzz 0.0003 0.0076 -0.0158 -0.5832 -0.0518 0.0000 -0.3602
|
||
19 N :fxxz -0.0001 -0.0003 -0.0001 0.0072 0.0153 0.0023 -0.0044
|
||
20 N :fyyz -0.0001 -0.0003 -0.0001 0.0072 0.0153 -0.0023 -0.0044
|
||
21 N :fzzz -0.0002 -0.0022 0.0015 0.0065 0.0124 0.0000 -0.0011
|
||
22 N :fxxz -0.0000 -0.0036 0.0030 0.0941 0.2576 -0.0016 -0.1264
|
||
23 N :fyyz -0.0000 -0.0036 0.0030 0.0941 0.2576 0.0016 -0.1264
|
||
24 N :fzzz -0.0002 -0.0063 0.0046 0.0900 0.3103 -0.0000 -0.2747
|
||
25 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 -0.0331 -0.0255
|
||
26 N :g500 -0.0001 0.0008 -0.0005 -0.0197 0.0074 -0.0000 -0.0509
|
||
27 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 -0.0340 -0.0242
|
||
28 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 0.0331 -0.0255
|
||
29 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 0.0340 -0.0242
|
||
30 N :g500 -0.0003 -0.0001 0.0005 -0.0030 -0.0077 0.0000 0.0200
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s -0.1635 0.0725 0.0000 0.1852 -0.0000 0.3609
|
||
2 N :s -0.9488 0.3316 0.0000 0.4457 -0.0000 0.8524
|
||
3 N :s 0.8866 0.0311 -0.0000 -4.5926 0.0000 -3.4243
|
||
4 N :s -2.1140 3.4190 0.0000 5.1480 -0.0000 6.5623
|
||
5 N :s -1.6053 -0.8124 0.0000 2.4790 -0.0000 1.9121
|
||
6 N :pz -0.5177 -0.3501 0.0000 0.0407 -0.0000 -0.3270
|
||
7 N :pz -0.7849 -3.2640 0.0000 -0.3303 -0.0000 0.3258
|
||
8 N :pz 4.0683 12.5166 -0.0000 3.2037 0.0000 -2.4180
|
||
9 N :pz -1.2804 0.2975 -0.0000 -1.2554 -0.0000 0.7244
|
||
10 N :dxx 0.0326 0.0080 0.1200 -0.1082 -0.1507 -0.1239
|
||
11 N :dyy 0.0326 0.0080 -0.1200 -0.1082 0.1507 -0.1239
|
||
12 N :dzz 0.0870 -0.1385 -0.0000 0.0364 0.0000 -0.1966
|
||
13 N :dxx 0.1189 -0.1833 -0.7888 -0.0594 1.0457 -0.3978
|
||
14 N :dyy 0.1189 -0.1833 0.7888 -0.0594 -1.0457 -0.3978
|
||
15 N :dzz -0.1754 0.9356 -0.0000 -1.5152 -0.0000 0.3477
|
||
16 N :dxx 0.3980 0.4726 0.2116 -1.3510 -0.1961 -0.8150
|
||
17 N :dyy 0.3980 0.4726 -0.2116 -1.3510 0.1961 -0.8150
|
||
18 N :dzz 1.4630 -1.9344 -0.0000 -0.0073 0.0000 -1.6884
|
||
19 N :fxxz -0.0258 -0.0649 -0.0221 -0.0173 -0.0265 0.0286
|
||
20 N :fyyz -0.0258 -0.0649 0.0221 -0.0173 0.0265 0.0286
|
||
21 N :fzzz -0.0154 -0.0957 -0.0000 0.0114 0.0000 0.0083
|
||
22 N :fxxz -0.3891 -1.4567 0.2380 -0.2828 0.2242 0.3029
|
||
23 N :fyyz -0.3891 -1.4567 -0.2380 -0.2828 -0.2242 0.3029
|
||
24 N :fzzz -0.5404 -1.2513 0.0000 -0.7513 -0.0000 0.5846
|
||
25 N :g500 0.0076 0.0124 0.0579 -0.0522 -0.0719 -0.0322
|
||
26 N :g500 0.0151 0.0248 0.0000 -0.1044 -0.0000 -0.0644
|
||
27 N :g500 0.0330 -0.0519 0.0638 -0.0289 -0.0635 -0.1040
|
||
28 N :g500 0.0076 0.0124 -0.0579 -0.0522 0.0719 -0.0322
|
||
29 N :g500 0.0330 -0.0519 -0.0638 -0.0289 0.0635 -0.1040
|
||
30 N :g500 0.0397 -0.1006 -0.0000 0.0789 0.0000 -0.0981
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
|
||
2 N :px -0.0118 0.7443 -0.4962 2.1707 -0.0000 0.3692 2.0306
|
||
3 N :px -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
|
||
4 N :px -0.0401 1.1099 -0.3404 0.7525 -0.0000 0.0531 0.7920
|
||
5 N :dxz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
|
||
6 N :dxz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
|
||
7 N :dxz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
|
||
8 N :fxxx 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
|
||
9 N :fxyy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
|
||
10 N :fxzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
|
||
11 N :fxxx -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
|
||
12 N :fxyy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
|
||
13 N :fxzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
|
||
14 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
|
||
15 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
|
||
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.1925 0.0000 -1.0470 -3.8892
|
||
2 N :px 0.5319 -0.0000 0.4862 0.4994
|
||
3 N :px -0.8224 -0.0000 -0.0176 5.1936
|
||
4 N :px -0.0646 -0.0000 0.2933 0.7579
|
||
5 N :dxz 0.1192 -0.0000 -1.1558 0.7913
|
||
6 N :dxz -0.9342 -0.0000 4.6654 -3.1298
|
||
7 N :dxz 0.6262 -0.0000 -0.5317 0.3414
|
||
8 N :fxxx -0.0087 0.0120 -0.0297 0.1328
|
||
9 N :fxyy -0.0087 -0.0361 -0.0297 0.1328
|
||
10 N :fxzz 0.0773 0.0000 0.1779 0.1703
|
||
11 N :fxxx 0.2885 -0.0233 0.0591 -0.4873
|
||
12 N :fxyy 0.2885 0.0699 0.0591 -0.4873
|
||
13 N :fxzz -0.5601 0.0000 0.0383 -0.5924
|
||
14 N :g500 0.0438 -0.1290 -0.3585 0.2893
|
||
15 N :g500 0.0438 0.3869 -0.3585 0.2893
|
||
16 N :g500 0.0510 0.0000 -0.5981 0.3465
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
|
||
2 N :py -0.0118 0.7443 -0.4962 2.1707 0.0000 0.3692 2.0306
|
||
3 N :py -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
|
||
4 N :py -0.0401 1.1099 -0.3404 0.7525 0.0000 0.0531 0.7920
|
||
5 N :dyz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
|
||
6 N :dyz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
|
||
7 N :dyz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
|
||
8 N :fxxy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
|
||
9 N :fyyy 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
|
||
10 N :fyzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
|
||
11 N :fxxy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
|
||
12 N :fyyy -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
|
||
13 N :fyzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
|
||
14 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
|
||
15 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
|
||
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.1925 -0.0000 -1.0470 -3.8892
|
||
2 N :py 0.5319 0.0000 0.4862 0.4994
|
||
3 N :py -0.8224 0.0000 -0.0176 5.1936
|
||
4 N :py -0.0646 0.0000 0.2933 0.7579
|
||
5 N :dyz 0.1192 0.0000 -1.1558 0.7913
|
||
6 N :dyz -0.9342 -0.0000 4.6654 -3.1298
|
||
7 N :dyz 0.6262 0.0000 -0.5317 0.3414
|
||
8 N :fxxy -0.0087 -0.0361 -0.0297 0.1328
|
||
9 N :fyyy -0.0087 0.0120 -0.0297 0.1328
|
||
10 N :fyzz 0.0773 0.0000 0.1779 0.1703
|
||
11 N :fxxy 0.2885 0.0699 0.0591 -0.4873
|
||
12 N :fyyy 0.2885 -0.0233 0.0591 -0.4873
|
||
13 N :fyzz -0.5601 -0.0000 0.0383 -0.5924
|
||
14 N :g500 0.0438 0.3869 -0.3585 0.2893
|
||
15 N :g500 0.0438 -0.1290 -0.3585 0.2893
|
||
16 N :g500 0.0510 0.0000 -0.5981 0.3465
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1577 0.2400 0.3014 0.0000 0.2831 2.5060 0.5914
|
||
2 N :dxy -0.6934 -1.5775 -2.0913 -0.0000 -1.3400 -9.5964 -2.0800
|
||
3 N :dxy 0.6506 0.4232 0.3923 0.0000 0.1556 0.6981 0.1585
|
||
4 N :fxyz -0.0045 -0.0442 0.0531 0.0000 -0.2940 -0.1713 0.7665
|
||
5 N :fxyz 0.0032 0.4759 -0.4484 -0.0000 0.1586 0.0146 -0.3616
|
||
6 N :g500 0.0661 0.1158 0.1439 0.1985 0.0652 1.0018 0.1603
|
||
7 N :g500 0.0661 0.1158 0.1439 -0.1985 0.0652 1.0018 0.1603
|
||
8 N :g500 0.0680 0.1276 0.1270 0.0000 0.4817 0.8885 0.4064
|
||
|
||
Orbital 8
|
||
1 N :dxy -2.0893
|
||
2 N :dxy 13.0923
|
||
3 N :dxy -0.6665
|
||
4 N :fxyz -0.0738
|
||
5 N :fxyz 0.0653
|
||
6 N :g500 -1.4667
|
||
7 N :g500 -1.4667
|
||
8 N :g500 -1.4368
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7090 -0.0025 0.0068 0.0999 0.0042 -0.0000 0.1287
|
||
2 N :s 0.0077 0.6224 -0.2017 0.2979 -0.4091 -0.0000 0.5776
|
||
3 N :s 0.0010 0.0048 0.0497 -1.3088 -0.4794 -0.0000 -1.4621
|
||
4 N :s -0.0023 0.0407 -4.8440 -3.3195 8.5641 0.0000 -11.2322
|
||
5 N :s -0.0046 0.0191 -8.8051 26.1956 14.0784 -0.0000 10.2199
|
||
6 N :pz -0.0076 0.3375 -0.0609 -0.1512 0.3030 0.0000 0.8416
|
||
7 N :pz 0.0046 0.0022 -0.6590 -0.2922 1.1373 -0.0000 -1.6353
|
||
8 N :pz 0.0005 -0.0661 6.2636 1.1796 -11.3761 -0.0000 13.8553
|
||
9 N :pz 0.0021 -0.0203 4.4127 -6.9682 -5.2335 0.0000 -1.3309
|
||
10 N :dxx -0.0006 0.0020 -0.0010 -0.0380 -0.0174 0.0779 -0.0478
|
||
11 N :dyy -0.0006 0.0020 -0.0010 -0.0380 -0.0174 -0.0779 -0.0478
|
||
12 N :dzz -0.0007 0.0010 -0.0059 -0.0307 0.0133 0.0000 -0.0338
|
||
13 N :dxx 0.0004 0.0001 0.0155 -0.0751 -0.0672 -0.3551 -0.0643
|
||
14 N :dyy 0.0004 0.0001 0.0155 -0.0751 -0.0672 0.3551 -0.0643
|
||
15 N :dzz 0.0018 -0.0041 -0.1644 -0.1822 0.2794 -0.0000 -0.5404
|
||
16 N :dxx 0.0004 0.0074 -0.0237 -1.5451 -0.3856 0.5957 -1.7272
|
||
17 N :dyy 0.0004 0.0074 -0.0237 -1.5451 -0.3856 -0.5957 -1.7272
|
||
18 N :dzz 0.0007 0.0062 -1.3041 -1.4150 2.2703 0.0000 -3.7405
|
||
19 N :fxxz -0.0001 0.0004 -0.0129 -0.0067 0.0225 0.0052 -0.0353
|
||
20 N :fyyz -0.0001 0.0004 -0.0129 -0.0067 0.0225 -0.0052 -0.0353
|
||
21 N :fzzz -0.0001 0.0003 0.0064 0.0042 -0.0108 -0.0000 0.0157
|
||
22 N :fxxz 0.0002 0.0046 -0.3572 -0.1149 0.6303 -0.0412 -0.8346
|
||
23 N :fyyz 0.0002 0.0046 -0.3572 -0.1149 0.6303 0.0412 -0.8346
|
||
24 N :fzzz 0.0002 0.0038 -0.2127 -0.1111 0.3562 -0.0000 -0.5575
|
||
25 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 0.0311 -0.0136
|
||
26 N :g500 -0.0002 0.0007 0.0034 -0.0279 -0.0160 0.0000 -0.0271
|
||
27 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 0.0379 -0.0205
|
||
28 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 -0.0311 -0.0136
|
||
29 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 -0.0379 -0.0205
|
||
30 N :g500 -0.0002 0.0005 -0.0141 -0.0100 0.0246 0.0000 -0.0372
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1879 0.0590 0.0000 -0.3632 -0.0694
|
||
2 N :s -1.3006 0.1973 0.0000 -0.7282 -0.2802
|
||
3 N :s 2.8131 -0.2056 0.0000 7.3212 0.9878
|
||
4 N :s -10.5926 -26.0173 0.0000 -13.6459 -1.9759
|
||
5 N :s -24.5615 -5.5646 0.0000 -19.5471 3.9084
|
||
6 N :pz 0.5370 -0.8759 -0.0000 -0.1968 -0.0631
|
||
7 N :pz -0.7733 -4.7798 0.0000 0.6423 -0.7079
|
||
8 N :pz 11.2082 38.4749 -0.0000 2.0790 0.8777
|
||
9 N :pz 6.5979 3.2956 -0.0000 4.4060 -0.9887
|
||
10 N :dxx 0.0674 -0.0143 -0.1240 0.1737 0.0024
|
||
11 N :dyy 0.0674 -0.0143 0.1240 0.1737 0.0024
|
||
12 N :dzz 0.0459 -0.0311 -0.0000 0.1426 0.0845
|
||
13 N :dxx 0.2005 0.1030 0.9499 0.5185 0.2199
|
||
14 N :dyy 0.2005 0.1030 -0.9499 0.5185 0.2199
|
||
15 N :dzz 0.0285 -1.1571 0.0000 0.7683 -0.1506
|
||
16 N :dxx 2.1681 -0.7940 -0.5408 2.9339 -0.4524
|
||
17 N :dyy 2.1681 -0.7940 0.5408 2.9339 -0.4524
|
||
18 N :dzz -0.9140 -6.1293 0.0000 1.3787 -0.0212
|
||
19 N :fxxz -0.0133 -0.0946 -0.0231 0.0137 -0.0295
|
||
20 N :fyyz -0.0133 -0.0946 0.0231 0.0137 -0.0295
|
||
21 N :fzzz 0.0021 0.0406 0.0000 -0.0073 0.0191
|
||
22 N :fxxz -0.4860 -2.4278 0.3403 0.2382 0.4654
|
||
23 N :fyyz -0.4860 -2.4278 -0.3403 0.2382 0.4654
|
||
24 N :fzzz -0.2234 -1.5698 0.0000 0.3303 -0.3080
|
||
25 N :g500 0.0301 0.0042 -0.0568 0.0686 -0.0033
|
||
26 N :g500 0.0601 0.0084 -0.0000 0.1371 -0.0066
|
||
27 N :g500 0.0374 -0.0025 -0.0864 0.0994 0.0222
|
||
28 N :g500 0.0301 0.0042 0.0568 0.0686 -0.0033
|
||
29 N :g500 0.0374 -0.0025 0.0864 0.0994 0.0222
|
||
30 N :g500 -0.0082 -0.0846 -0.0000 0.0410 0.0419
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
|
||
2 N :px 0.1612 -0.8843 0.3280 -3.8420 -0.8599 -0.0000 3.4019
|
||
3 N :px -0.6540 3.6092 0.5378 17.4318 0.5046 0.0000 -16.5510
|
||
4 N :px 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
|
||
5 N :dxz 0.0010 0.0227 -0.0866 -0.0437 0.1116 0.0000 0.0556
|
||
6 N :dxz 0.0284 -0.0781 0.2630 0.0778 -0.5634 -0.0000 -0.1989
|
||
7 N :dxz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
|
||
8 N :fxxx 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
|
||
9 N :fxyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
|
||
10 N :fxzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
|
||
11 N :fxxx 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
|
||
12 N :fxyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
|
||
13 N :fxzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 -0.0000 1.1360
|
||
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
|
||
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
|
||
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -0.1877 -1.8140 0.0000
|
||
2 N :px -0.4141 0.0112 -0.0000
|
||
3 N :px -1.5746 0.7235 -0.0000
|
||
4 N :px -0.6998 -0.1964 0.0000
|
||
5 N :dxz 0.2983 0.4114 -0.0000
|
||
6 N :dxz 0.3144 -1.0250 0.0000
|
||
7 N :dxz 2.1338 1.4940 -0.0000
|
||
8 N :fxxx -0.0210 0.0053 -0.0024
|
||
9 N :fxyy -0.0210 0.0053 0.0071
|
||
10 N :fxzz 0.0041 -0.0161 -0.0000
|
||
11 N :fxxx -0.0384 -0.1505 -0.0413
|
||
12 N :fxyy -0.0384 -0.1505 0.1238
|
||
13 N :fxzz -1.3966 -1.0541 0.0000
|
||
14 N :g500 0.1696 0.0495 0.1743
|
||
15 N :g500 0.1696 0.0495 -0.5230
|
||
16 N :g500 0.2280 0.5655 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
|
||
2 N :py 0.1612 -0.8843 0.3280 -3.8420 -0.8599 0.0000 3.4019
|
||
3 N :py -0.6540 3.6092 0.5378 17.4318 0.5046 -0.0000 -16.5510
|
||
4 N :py 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
|
||
5 N :dyz 0.0010 0.0227 -0.0866 -0.0437 0.1116 -0.0000 0.0556
|
||
6 N :dyz 0.0284 -0.0781 0.2630 0.0778 -0.5634 0.0000 -0.1989
|
||
7 N :dyz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
|
||
8 N :fxxy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
|
||
9 N :fyyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
|
||
10 N :fyzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
|
||
11 N :fxxy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
|
||
12 N :fyyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
|
||
13 N :fyzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 0.0000 1.1360
|
||
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
|
||
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
|
||
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -0.1877 -1.8140 0.0000
|
||
2 N :py -0.4141 0.0112 0.0000
|
||
3 N :py -1.5746 0.7235 -0.0000
|
||
4 N :py -0.6998 -0.1964 0.0000
|
||
5 N :dyz 0.2983 0.4114 -0.0000
|
||
6 N :dyz 0.3144 -1.0250 0.0000
|
||
7 N :dyz 2.1338 1.4940 -0.0000
|
||
8 N :fxxy -0.0210 0.0053 0.0071
|
||
9 N :fyyy -0.0210 0.0053 -0.0024
|
||
10 N :fyzz 0.0041 -0.0161 -0.0000
|
||
11 N :fxxy -0.0384 -0.1505 0.1238
|
||
12 N :fyyy -0.0384 -0.1505 -0.0413
|
||
13 N :fyzz -1.3966 -1.0541 0.0000
|
||
14 N :g500 0.1696 0.0495 -0.5230
|
||
15 N :g500 0.1696 0.0495 0.1743
|
||
16 N :g500 0.2280 0.5655 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1559 -0.2480 0.0659 0.0000 1.0525 0.8171 -0.1667
|
||
2 N :dxy -0.7102 1.8997 -0.8554 -0.0000 -3.6371 -1.1619 3.0518
|
||
3 N :dxy 1.1915 -1.0816 -0.3900 0.0000 0.8363 0.0660 -0.2465
|
||
4 N :fxyz 0.0104 -0.0462 -0.0872 -0.0000 0.3941 -0.6010 0.5315
|
||
5 N :fxyz -0.0824 0.6806 1.2932 0.0000 -0.9464 0.5026 0.3748
|
||
6 N :g500 0.0621 -0.1136 0.0248 0.2103 0.3134 0.0536 -0.3329
|
||
7 N :g500 0.0621 -0.1136 0.0248 -0.2103 0.3134 0.0536 -0.3329
|
||
8 N :g500 0.0757 -0.1728 -0.0023 0.0000 0.9331 0.0802 -0.9405
|
||
|
||
Orbital 8
|
||
1 N :dxy -3.6331
|
||
2 N :dxy 18.4769
|
||
3 N :dxy -1.1629
|
||
5 N :fxyz -0.5948
|
||
6 N :g500 -1.9802
|
||
7 N :g500 -1.9802
|
||
8 N :g500 -1.6601
|
||
|
||
Total CPU time used in SIRIUS : 0.67 seconds
|
||
Total wall time used in SIRIUS : 0.39 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 07:45:25 2020
|
||
Host name : nazare121
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6685
|
||
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6639
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.3856317590606437
|
||
Iter. 1: Coupled cluster CC2 energy : -109.3853869125569105
|
||
Iter. 2: Coupled cluster CC2 energy : -109.3906897402374625
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3915488271671137
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3914774413993172
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3914744525494882
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3914766977095212
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3914766580330564
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3914766104661140
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3914766057696966
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.391476605770
|
||
Final 2-norm of the CC vector function: 4.93036987D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total MP2 energy: -109.3856317591
|
||
|
||
Total CC2 energy: -109.3914766058
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5883373475 16.0094736071
|
||
2 0.6830032799 18.5854646670
|
||
3 0.7046509887 19.1745287877
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.803139258298486
|
||
@@ 1 2 -108.708473325834419
|
||
@@ 1 3 -108.686825617059071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6272 %
|
||
|
||
Double Excitation Contribution : 5.3728 %
|
||
|
||
||T1||/||T2|| : 4.1967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.957283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049324 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095839 |
|
||
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.046642 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095839 |
|
||
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.046642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.194553
|
||
|
||
Printed all double excitations greater than 0.046359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0211 %
|
||
|
||
Double Excitation Contribution : 3.9789 %
|
||
|
||
||T1||/||T2|| : 4.9125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.776830 |
|
||
| 2 2 | 1 1 | 55 | | -0.331462 |
|
||
| 3 3 | 1 1 | 70 | | -0.331462 |
|
||
| 5 5 | 1 1 | 85 | | 0.346780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050562 |
|
||
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.041086 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066524 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195981
|
||
|
||
Printed all double excitations greater than 0.039894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2715 %
|
||
|
||
Double Excitation Contribution : 2.7285 %
|
||
|
||
||T1||/||T2|| : 5.9708
|
||
|
||
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 | 55 | | -0.694139 |
|
||
| 3 3 | 1 1 | 70 | | 0.694139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.041687 |
|
||
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.041687 |
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.038028 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.038028 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.197253
|
||
|
||
Printed all double excitations greater than 0.033036
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 70
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5490043988 14.9391696286
|
||
2 0.6624858377 18.0271566629
|
||
3 0.6841692914 18.6171934528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.842472206975103
|
||
@@ 1 2 -108.728990768084216
|
||
@@ 1 3 -108.707307314375768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5395 % / 1.0261 %
|
||
|
||
||T1||/||T2|| : 7.9291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.964067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.032212 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.032212 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043928 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198428
|
||
|
||
|
||
Printed all double excitations greater than 0.025025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3972 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 8.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.805544 |
|
||
| 5 5 | 1 1 | 85 | | -0.533023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030664 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030664 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.198691
|
||
|
||
|
||
Printed all double excitations greater than 0.022843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9166 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3978 % / 0.6856 %
|
||
|
||
||T1||/||T2|| : 9.5551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.305116 |
|
||
| 2 2 | 1 1 | 55 | | 0.645931 |
|
||
| 3 3 | 1 1 | 70 | | 0.645931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020817
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5264767854 14.3261620857
|
||
2 0.6322152042 17.2034508251
|
||
3 0.6478756438 17.6295930642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.864999820348189
|
||
@@ 2 2 -108.759261401562426
|
||
@@ 2 3 -108.743600961950648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2582 %
|
||
|
||
Double Excitation Contribution : 6.7418 %
|
||
|
||
||T1||/||T2|| : 3.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.941629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.108820 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.136971 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.193141
|
||
|
||
Printed all double excitations greater than 0.051930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1946 %
|
||
|
||
Double Excitation Contribution : 4.8054 %
|
||
|
||
||T1||/||T2|| : 4.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.324548 |
|
||
| 2 1 | 1 2 | 16 | | 0.914280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086128 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5555 %
|
||
|
||
Double Excitation Contribution : 3.4445 %
|
||
|
||
||T1||/||T2|| : 5.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.923370 |
|
||
| 2 1 | 1 2 | 16 | | -0.304035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064920 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4322904776 11.7632222772
|
||
2 0.6142849714 16.7155443721
|
||
3 0.6437358756 17.5169442404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.959186128136636
|
||
@@ 2 2 -108.777191634335352
|
||
@@ 2 3 -108.747740730179146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 1.0628 %
|
||
|
||
||T1||/||T2|| : 8.2953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.955764 |
|
||
| 6 5 | 2 1 | 67 | | 0.247460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.035175 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048310 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4554 % / 0.9052 %
|
||
|
||
||T1||/||T2|| : 8.5146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.630003 |
|
||
| 2 1 | 1 2 | 16 | | 0.748802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032714 |
|
||
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.025064 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.034687 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3752 % / 0.9985 %
|
||
|
||
||T1||/||T2|| : 8.4733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.741545 |
|
||
| 2 1 | 1 2 | 16 | | -0.639551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029864 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023441
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5264767854 14.3261620857
|
||
2 0.6322152042 17.2034508251
|
||
3 0.6478756438 17.6295930642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.864999820348203
|
||
@@ 3 2 -108.759261401562625
|
||
@@ 3 3 -108.743600961950648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2582 %
|
||
|
||
Double Excitation Contribution : 6.7418 %
|
||
|
||
||T1||/||T2|| : 3.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.941629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.136971 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055220 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.108820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9593
|
||
|
||
Printed all single excitations greater than 0.193141
|
||
|
||
Printed all double excitations greater than 0.051930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1946 %
|
||
|
||
Double Excitation Contribution : 4.8054 %
|
||
|
||
||T1||/||T2|| : 4.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.324548 |
|
||
| 3 1 | 1 2 | 16 | | 0.914280 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084623 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086128 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195135
|
||
|
||
Printed all double excitations greater than 0.043843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6296 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5555 %
|
||
|
||
Double Excitation Contribution : 3.4445 %
|
||
|
||
||T1||/||T2|| : 5.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.923370 |
|
||
| 3 1 | 1 2 | 16 | | -0.304035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048478 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196525
|
||
|
||
Printed all double excitations greater than 0.037119
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 66
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4322904776 11.7632222772
|
||
2 0.6142849714 16.7155443721
|
||
3 0.6437358756 17.5169442404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.959186128136650
|
||
@@ 3 2 -108.777191634335452
|
||
@@ 3 3 -108.747740730179231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3697 % / 1.0628 %
|
||
|
||
||T1||/||T2|| : 8.2953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.955764 |
|
||
| 7 5 | 2 1 | 67 | | 0.247460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035247 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048310 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.035175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198562
|
||
|
||
|
||
Printed all double excitations greater than 0.023937
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4554 % / 0.9052 %
|
||
|
||
||T1||/||T2|| : 8.5146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.630003 |
|
||
| 3 1 | 1 2 | 16 | | 0.748802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032714 |
|
||
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.025064 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035843 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.034687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
|
||
Printed all single excitations greater than 0.198635
|
||
|
||
|
||
Printed all double excitations greater than 0.023329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3752 % / 0.9985 %
|
||
|
||
||T1||/||T2|| : 8.4733
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.741545 |
|
||
| 3 1 | 1 2 | 16 | | -0.639551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028209 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.198622
|
||
|
||
|
||
Printed all double excitations greater than 0.023441
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7046511475 19.1745331096
|
||
2 0.7095887685 19.3088926097
|
||
3 0.9713353134 26.4313784106
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.686825458234765
|
||
@@ 4 2 -108.681887837308167
|
||
@@ 4 3 -108.420141292334691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8506 %
|
||
|
||
Double Excitation Contribution : 3.1494 %
|
||
|
||
||T1||/||T2|| : 5.5454
|
||
|
||
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 | 32 | | 0.692635 |
|
||
| 3 2 | 1 1 | 17 | | 0.692635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042462 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040736 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040736 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.196825
|
||
|
||
Printed all double excitations greater than 0.035493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0203 %
|
||
|
||
Double Excitation Contribution : 2.9797 %
|
||
|
||
||T1||/||T2|| : 5.7062
|
||
|
||
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 | 32 | | 0.693309 |
|
||
| 3 2 | 1 1 | 17 | | -0.693309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037820 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037820 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037820 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196998
|
||
|
||
Printed all double excitations greater than 0.034524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0928 %
|
||
|
||
Double Excitation Contribution : 4.9072 %
|
||
|
||
||T1||/||T2|| : 4.4021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.973987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.045949 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.049629 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.085835 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.085835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
Printed all single excitations greater than 0.195031
|
||
|
||
Printed all double excitations greater than 0.044304
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6973765462 18.9765811387
|
||
2 0.7101902820 19.3252606245
|
||
3 0.9643397702 26.2410199964
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.694100059530612
|
||
@@ 4 2 -108.681286323812046
|
||
@@ 4 3 -108.427136835550343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2253 % / 0.6722 %
|
||
|
||
||T1||/||T2|| : 10.5077
|
||
|
||
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 | 32 | | 0.699682 |
|
||
| 3 2 | 1 1 | 17 | | 0.699682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003936 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003936 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006154 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.003791 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004803 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006686 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.004725 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.003962 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004842 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009706 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004965 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008770 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004803 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006686 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.003962 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004725 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006154 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.003791 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004510 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007794 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009057 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007794 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004510 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006658 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009881 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004842 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009706 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008770 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004965 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006658 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009881 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004055 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.003898 |
|
||
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005163 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006731 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004428 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017321 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005246 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008477 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016450 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010640 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009047 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008957 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013134 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009133 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009982 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007588 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008772 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008874 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011887 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004306 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004723 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004509 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.008077 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004662 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004146 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004055 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.003898 |
|
||
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005163 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006731 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004428 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016450 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009047 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008957 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013134 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009133 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009982 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017321 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005246 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008477 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007588 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008772 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008874 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011887 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004306 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004723 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004509 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.008077 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004662 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004146 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010640 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004882 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008934 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004232 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004882 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008934 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004232 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.003823 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008376 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.003916 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013236 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005328 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004885 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004339 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010852 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004625 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004022 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010852 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004625 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004022 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.003823 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.003916 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.008376 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.013236 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005328 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004885 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199100
|
||
|
||
|
||
Printed all double excitations greater than 0.003790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0086 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 0.7561 %
|
||
|
||
||T1||/||T2|| : 9.9934
|
||
|
||
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 | 32 | | 0.700431 |
|
||
| 3 2 | 1 1 | 17 | | -0.700431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019993 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.199006
|
||
|
||
|
||
Printed all double excitations greater than 0.019914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4567 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4596 % / 1.0838 %
|
||
|
||
||T1||/||T2|| : 7.9871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | 0.988858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.031907 |
|
||
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.031907 |
|
||
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.042851 |
|
||
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.042851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198451
|
||
|
||
|
||
Printed all double excitations greater than 0.024846
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4293854794 11.6841732537
|
||
2 0.5842579299 15.8984670078
|
||
3 0.6072137603 16.5231269278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.962091126384095
|
||
@@ 5 2 -108.807218675884457
|
||
@@ 5 3 -108.784262845517233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7480 %
|
||
|
||
Double Excitation Contribution : 2.2520 %
|
||
|
||
||T1||/||T2|| : 6.5883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.679354 |
|
||
| 7 3 | 1 1 | 73 | | -0.679354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.032587 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.032587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
Printed all double excitations greater than 0.030013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3467 %
|
||
|
||
Double Excitation Contribution : 3.6533 %
|
||
|
||
||T1||/||T2|| : 5.1354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.326077 |
|
||
| 5 1 | 1 2 | 29 | | 0.602050 |
|
||
| 6 2 | 1 1 | 57 | | 0.485584 |
|
||
| 7 3 | 1 1 | 73 | | 0.485584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.040351 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.042345 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.042345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
Printed all single excitations greater than 0.196313
|
||
|
||
Printed all double excitations greater than 0.038227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8153 %
|
||
|
||
Double Excitation Contribution : 5.1847 %
|
||
|
||
||T1||/||T2|| : 4.2764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.319833 |
|
||
| 5 1 | 1 2 | 29 | | 0.710731 |
|
||
| 6 2 | 1 1 | 57 | | -0.392454 |
|
||
| 7 3 | 1 1 | 73 | | -0.392454 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083235 |
|
||
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.049296 |
|
||
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.049296 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.194746
|
||
|
||
Printed all double excitations greater than 0.045540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 73
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3333398397 9.0706384518
|
||
2 0.3736918029 10.1686712236
|
||
3 0.5781122816 15.7312354120
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.058136766025939
|
||
@@ 5 2 -109.017784802914932
|
||
@@ 5 3 -108.813364324138448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 0.3408 %
|
||
|
||
||T1||/||T2|| : 14.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.668690 |
|
||
| 6 2 | 2 1 | 58 | | 0.210499 |
|
||
| 7 3 | 1 1 | 73 | | 0.668690 |
|
||
| 7 3 | 2 1 | 74 | | 0.210499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.002865 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003266 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.002865 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003266 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010485 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002884 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007129 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008558 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003259 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006467 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003062 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002899 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003865 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003157 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002936 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004991 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003296 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002829 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.002960 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003157 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.002936 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003296 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004991 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002829 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008558 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008554 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003259 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003125 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006467 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006141 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002899 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005448 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003589 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003233 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002824 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003129 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005618 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010485 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.002884 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007129 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.002960 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003062 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003865 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003131 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.002993 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003131 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.002993 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003017 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003260 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003106 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003568 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005374 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003145 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005374 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003145 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007398 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004515 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003315 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007398 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004515 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003315 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004155 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003239 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003830 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003762 |
|
||
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002833 |
|
||
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002898 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004338 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006927 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003015 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007293 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005209 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007293 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005209 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006241 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003649 |
|
||
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.002956 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003118 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003017 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003260 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003106 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003568 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007398 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004515 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003145 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005374 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003145 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003315 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007398 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004515 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003315 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004155 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003239 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005374 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007293 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005209 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003762 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006241 |
|
||
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002833 |
|
||
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002898 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003649 |
|
||
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.002956 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004338 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006927 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003015 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007293 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005209 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003830 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003118 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008554 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003125 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005618 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006141 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005448 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003589 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003233 |
|
||
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002824 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.002817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.3971 %
|
||
|
||
||T1||/||T2|| : 13.7640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675365 |
|
||
| 7 3 | 1 1 | 73 | | -0.675365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003102 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003189 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003102 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003189 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010832 |
|
||
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002992 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007308 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010331 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003329 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006567 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003889 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007338 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003141 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006282 |
|
||
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003021 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003569 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004186 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003726 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003333 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003845 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003249 |
|
||
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002979 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003161 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004482 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003740 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002939 |
|
||
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003180 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003249 |
|
||
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.002979 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003740 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003161 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004482 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.002939 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007758 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004490 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010331 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006742 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003329 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007338 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003451 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003141 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006282 |
|
||
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003021 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004186 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003726 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003333 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003845 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006567 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010832 |
|
||
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.002992 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007308 |
|
||
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003180 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003889 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003569 |
|
||
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003082 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003339 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003147 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003627 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005085 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003099 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007380 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004613 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003309 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003956 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003270 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004315 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003410 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004506 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003947 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004133 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004529 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007526 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003245 |
|
||
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.002978 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006974 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005088 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003066 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003098 |
|
||
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003082 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003339 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003147 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003627 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003956 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003270 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003099 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007380 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004613 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003309 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004315 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003410 |
|
||
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003066 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003947 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004133 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.002978 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004529 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007526 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003245 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006974 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005088 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004506 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003098 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003972 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003617 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.002905 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.002913 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003937 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003588 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003769 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002900 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003972 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003617 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.002905 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.002913 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007758 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004490 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006742 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003937 |
|
||
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003451 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003588 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003769 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.002898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5161 % / 1.0550 %
|
||
|
||
||T1||/||T2|| : 7.9153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.956093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043214 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043214 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.029928 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.029928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3705925842 10.0843371934
|
||
2 0.6867962841 18.6886775606
|
||
3 0.7430560864 20.2195846567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.020884021591257
|
||
@@ 6 2 -108.704680321671106
|
||
@@ 6 3 -108.648420519366297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3915 %
|
||
|
||
Double Excitation Contribution : 4.6085 %
|
||
|
||
||T1||/||T2|| : 4.5496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.948691 |
|
||
| 6 1 | 2 2 | 18 | | 0.214120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105149 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.083880 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4751 %
|
||
|
||
Double Excitation Contribution : 3.5249 %
|
||
|
||
||T1||/||T2|| : 5.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.972916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039690 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054518 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053257 |
|
||
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.037954 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046895 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196443
|
||
|
||
Printed all double excitations greater than 0.037550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8801 %
|
||
|
||
Double Excitation Contribution : 6.1199 %
|
||
|
||
||T1||/||T2|| : 3.9167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.954465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.104701 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.105574 |
|
||
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.055408 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.050732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.193783
|
||
|
||
Printed all double excitations greater than 0.049477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3230665717 8.7910886080
|
||
2 0.6765702160 18.4104120927
|
||
3 0.7370193676 20.0553171808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.068410034067142
|
||
@@ 6 2 -108.714906389767378
|
||
@@ 6 3 -108.654457238212188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3347 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 9.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.960043 |
|
||
| 6 1 | 2 2 | 18 | | 0.245806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029644 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040471 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3481 % / 0.7990 %
|
||
|
||
||T1||/||T2|| : 9.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.960163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026474 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022776 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029325 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024845 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.021420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5099 % / 1.3349 %
|
||
|
||
||T1||/||T2|| : 7.2941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.924310 |
|
||
| 6 1 | 2 2 | 18 | | -0.271851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038741 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.046789 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.034612 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.048178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3705925842 10.0843371934
|
||
2 0.6867962841 18.6886775606
|
||
3 0.7430560864 20.2195846567
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.020884021591272
|
||
@@ 7 2 -108.704680321671091
|
||
@@ 7 3 -108.648420519366510
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3915 %
|
||
|
||
Double Excitation Contribution : 4.6085 %
|
||
|
||
||T1||/||T2|| : 4.5496
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.948691 |
|
||
| 7 1 | 2 2 | 18 | | 0.214120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.083880 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105149 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
Printed all single excitations greater than 0.195337
|
||
|
||
Printed all double excitations greater than 0.042935
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4751 %
|
||
|
||
Double Excitation Contribution : 3.5249 %
|
||
|
||
||T1||/||T2|| : 5.2316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.972916 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039690 |
|
||
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.037954 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046895 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054518 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061578 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196443
|
||
|
||
Printed all double excitations greater than 0.037550
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8801 %
|
||
|
||
Double Excitation Contribution : 6.1199 %
|
||
|
||
||T1||/||T2|| : 3.9167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.954465 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.055408 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.105574 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.104701 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.050732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.193783
|
||
|
||
Printed all double excitations greater than 0.049477
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
Start vector guessed from diagonal
|
||
... selected element no. 69
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3230665717 8.7910886080
|
||
2 0.6765702160 18.4104120927
|
||
3 0.7370193676 20.0553171808
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.068410034067156
|
||
@@ 7 2 -108.714906389767350
|
||
@@ 7 3 -108.654457238212345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3347 % / 0.8136 %
|
||
|
||
||T1||/||T2|| : 9.2784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.960043 |
|
||
| 7 1 | 2 2 | 18 | | 0.245806 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029518 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040471 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029644 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.021431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8529 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3481 % / 0.7990 %
|
||
|
||
||T1||/||T2|| : 9.2833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.960163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022776 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024845 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026474 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198850
|
||
|
||
|
||
Printed all double excitations greater than 0.021420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1551 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5099 % / 1.3349 %
|
||
|
||
||T1||/||T2|| : 7.2941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.924310 |
|
||
| 7 1 | 2 2 | 18 | | -0.271851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.034612 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.048178 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038741 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.046789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198147
|
||
|
||
|
||
Printed all double excitations greater than 0.027165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4103560613 11.1663564476
|
||
2 0.4293854753 11.6841731424
|
||
3 0.8628379633 23.4790153305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.981120544446213
|
||
@@ 8 2 -108.962091130475457
|
||
@@ 8 3 -108.528638642463577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0832 %
|
||
|
||
Double Excitation Contribution : 1.9168 %
|
||
|
||
||T1||/||T2|| : 7.1533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.676536 |
|
||
| 7 2 | 1 1 | 17 | | -0.676536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006414 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006414 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006340 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006340 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007353 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.005851 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.005990 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.011693 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013055 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010361 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007966 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008055 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007003 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007500 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007691 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006074 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007209 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.017657 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.010809 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007966 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009806 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007703 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.005850 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008385 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006056 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007691 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.011693 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013055 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010361 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007966 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008055 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007703 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.005850 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007003 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007500 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007690 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006074 |
|
||
| 5 2 1 3 | 27 11 2 1 | 55 42 | 4770 | -0.005547 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008386 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006056 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007691 |
|
||
| 6 2 2 3 | 14 11 1 1 | 70 42 | 4785 | 0.005547 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007353 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.005851 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.005990 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007209 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.017657 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010809 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007966 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009806 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006312 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006827 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006545 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007467 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015691 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.009449 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006436 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011415 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006435 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006841 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015691 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.009449 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006841 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009015 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007223 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005860 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011415 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008256 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008256 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.015275 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015275 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010561 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010561 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006428 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006312 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006827 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006545 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007467 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011415 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006436 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011415 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006435 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015691 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.009449 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006841 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015691 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009449 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006841 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009015 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007223 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005860 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015275 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008256 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008256 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.015275 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010561 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010561 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006428 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007353 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.005851 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007966 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006910 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008431 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006550 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006480 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010135 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006480 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005821 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007996 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.005990 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.005664 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007966 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008084 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007703 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009480 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006239 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007664 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.005850 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012915 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.011152 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008752 |
|
||
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005601 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007353 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.005851 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007966 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012916 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.011152 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006480 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008752 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006480 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007996 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.005990 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.005664 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007966 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006910 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008084 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007703 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009480 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006239 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007664 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.005850 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008431 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006550 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010134 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005821 |
|
||
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.198074
|
||
|
||
Printed all double excitations greater than 0.005538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7481 %
|
||
|
||
Double Excitation Contribution : 2.2519 %
|
||
|
||
||T1||/||T2|| : 6.5883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.679355 |
|
||
| 7 2 | 1 1 | 17 | | 0.679353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032587 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.197735
|
||
|
||
Printed all double excitations greater than 0.030013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1965 %
|
||
|
||
Double Excitation Contribution : 3.8035 %
|
||
|
||
||T1||/||T2|| : 5.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.671916 |
|
||
| 7 2 | 2 1 | 18 | | 0.671648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.032503 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010237 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009001 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.038581 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012246 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007958 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.007947 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032509 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010242 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.008997 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007953 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038571 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012241 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007955 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011550 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012570 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015108 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012966 |
|
||
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009183 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | -0.009956 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015301 |
|
||
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.013702 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.017208 |
|
||
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.015246 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.017927 |
|
||
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.008058 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011286 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.009104 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012963 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015099 |
|
||
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009177 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | -0.009956 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015310 |
|
||
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.013702 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011547 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.017203 |
|
||
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.015245 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.012564 |
|
||
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008063 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.011292 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.009108 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017931 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014930 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.038326 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.016909 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011611 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.027468 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008935 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.011000 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.026599 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.020203 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016049 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.023714 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008729 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013857 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019234 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.019874 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.014652 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020537 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | -0.015498 |
|
||
| 6 1 3 1 | 1 7 1 2 | 33 34 | 21537 | -0.007807 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034958 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.031516 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011651 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016914 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034981 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014935 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011001 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.031534 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011656 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011612 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026615 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.020212 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016055 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.023722 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008734 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013863 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019243 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.019887 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.014655 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020551 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.015503 |
|
||
| 6 2 3 2 | 1 12 1 1 | 33 66 | 23329 | -0.007810 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.038343 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.027485 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196160
|
||
|
||
Printed all double excitations greater than 0.007801
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3736915125 10.1686633229
|
||
2 0.4096594429 11.1474004957
|
||
3 0.8540874210 23.2409009607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.017785093259803
|
||
@@ 8 2 -108.981817162881882
|
||
@@ 8 3 -108.537389184806784
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4749 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1280 % / 0.3971 %
|
||
|
||
||T1||/||T2|| : 13.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.675370 |
|
||
| 7 2 | 1 1 | 17 | | 0.675360 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003102 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003103 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003189 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003189 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003249 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004901 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006060 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004942 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003608 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004015 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003357 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003949 |
|
||
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.002921 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005908 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007262 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005697 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004416 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.002947 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.002964 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003185 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004901 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006061 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004942 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003608 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004015 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003451 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003356 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003949 |
|
||
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.002921 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.002948 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.002964 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003185 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003249 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007756 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005907 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004489 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007261 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006743 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005696 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004416 |
|
||
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003082 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003339 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003148 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003627 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007381 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004613 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.003099 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003309 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003957 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003270 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004315 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003411 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005084 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004506 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003947 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004133 |
|
||
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003066 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004529 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007526 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003245 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003588 |
|
||
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002978 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006974 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005088 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003098 |
|
||
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003082 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003339 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003148 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003627 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005084 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.003099 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.003956 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003270 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007381 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004613 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003309 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004315 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003411 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006974 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003947 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004133 |
|
||
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002978 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004529 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007526 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003245 |
|
||
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003066 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003588 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005088 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004506 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003098 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003973 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003618 |
|
||
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.002980 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.002905 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003839 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003146 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004744 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003093 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003739 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.002913 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003937 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003889 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003769 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003161 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004483 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002940 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003570 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002900 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007013 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004193 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.002971 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003973 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003618 |
|
||
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.002980 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.002905 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006743 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003937 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007013 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004193 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003093 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.002970 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003738 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.002913 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003889 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003769 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003161 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004482 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002940 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003569 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002900 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007756 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003838 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004489 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003147 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004743 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.002899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1474 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1592 % / 0.5372 %
|
||
|
||
||T1||/||T2|| : 11.9412
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.680657 |
|
||
| 7 2 | 1 1 | 17 | | -0.680623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004193 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003698 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007627 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004701 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004123 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005306 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003452 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004633 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006867 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007819 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005960 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004871 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003807 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003874 |
|
||
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003368 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007627 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004702 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004122 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003807 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003874 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005307 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.004044 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003452 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004633 |
|
||
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003368 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004193 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003698 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007866 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.006873 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.005586 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007820 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007359 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005959 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004871 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003434 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003756 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004166 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003403 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004865 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004165 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003403 |
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015956 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004902 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009067 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.013560 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005657 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004801 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004567 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003996 |
|
||
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005638 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004574 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007715 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003807 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003571 |
|
||
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005638 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003433 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003755 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004865 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004165 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003403 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015955 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004901 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004165 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003403 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.013560 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005657 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004800 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003996 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003571 |
|
||
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005638 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004574 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007715 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003807 |
|
||
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005638 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004563 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004193 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003698 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004547 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006179 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004019 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003491 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004016 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003410 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004063 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003874 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003407 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004766 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003851 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007473 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004354 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004193 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003699 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007360 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003410 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007473 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004354 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004020 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004017 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004062 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003874 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003407 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004766 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003852 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007862 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005586 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004547 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006179 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.004044 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.199302
|
||
|
||
|
||
Printed all double excitations greater than 0.003338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8143 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3042 % / 0.8816 %
|
||
|
||
||T1||/||T2|| : 9.1288
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.671534 |
|
||
| 7 2 | 2 1 | 18 | | 0.671492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.012894 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006884 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.015879 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004781 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006426 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.012895 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018428 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006883 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009220 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006426 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.015878 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004781 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | -0.004390 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006332 |
|
||
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004523 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005864 |
|
||
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009650 |
|
||
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005880 |
|
||
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009667 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005274 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006231 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005275 |
|
||
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010222 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007111 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009432 |
|
||
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005969 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005798 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005284 |
|
||
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005878 |
|
||
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009650 |
|
||
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009667 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006232 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006331 |
|
||
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004523 |
|
||
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010221 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005865 |
|
||
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006275 |
|
||
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006076 |
|
||
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005971 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005799 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005285 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007112 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009432 |
|
||
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006704 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016596 |
|
||
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007682 |
|
||
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005497 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006721 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014635 |
|
||
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004415 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006456 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007198 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013358 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007227 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010525 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006448 |
|
||
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008302 |
|
||
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.012132 |
|
||
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004360 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007295 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009790 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009968 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008179 |
|
||
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010139 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007319 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007552 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010563 |
|
||
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007913 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015145 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016553 |
|
||
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005767 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007682 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | 0.004390 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015144 |
|
||
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006704 |
|
||
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005498 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009222 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006457 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016554 |
|
||
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005768 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006723 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007196 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.013355 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007228 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010527 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006448 |
|
||
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008303 |
|
||
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012134 |
|
||
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004361 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007295 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009791 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009970 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008179 |
|
||
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010139 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007321 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007554 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010564 |
|
||
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007914 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016596 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018430 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014637 |
|
||
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.004356
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3914766057696966
|
||
Iter. 1: Coupled cluster CCSD energy : -109.3717351091632253
|
||
Iter. 2: Coupled cluster CCSD energy : -109.3804634373350240
|
||
Iter. 3: Coupled cluster CCSD energy : -109.3821081212904005
|
||
Iter. 4: Coupled cluster CCSD energy : -109.3825363673472140
|
||
Iter. 5: Coupled cluster CCSD energy : -109.3825962162955392
|
||
Iter. 6: Coupled cluster CCSD energy : -109.3826089407920534
|
||
Iter. 7: Coupled cluster CCSD energy : -109.3826114342166136
|
||
Iter. 8: Coupled cluster CCSD energy : -109.3826116959053394
|
||
Iter. 9: Coupled cluster CCSD energy : -109.3826116470578995
|
||
Iter. 10: Coupled cluster CCSD energy : -109.3826116625587872
|
||
Iter. 11: Coupled cluster CCSD energy : -109.3826116610142236
|
||
|
||
CCSD energy converged to within 0.10D-07 is -109.382611661014
|
||
Final 2-norm of the CC vector function: 1.56959505D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total RSTAR energy: -109.3914766058
|
||
|
||
Total CCSD energy: -109.3826116610
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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 0.5948874942 16.1877121676
|
||
2 0.6797777287 18.4976929518
|
||
3 0.6919424775 18.8287126067
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.787724166770673
|
||
@@ 1 2 -108.702833932359184
|
||
@@ 1 3 -108.690669183505165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1877 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0067 %
|
||
|
||
Double Excitation Contribution : 5.9933 %
|
||
|
||
||T1||/||T2|| : 3.9605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.951139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.055453 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.049492 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.049492 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089060 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9636
|
||
|
||
Printed all single excitations greater than 0.193914
|
||
|
||
Printed all double excitations greater than 0.048962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1694 %
|
||
|
||
Double Excitation Contribution : 5.8306 %
|
||
|
||
||T1||/||T2|| : 4.0188
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.690351 |
|
||
| 2 2 | 1 1 | 55 | | -0.364316 |
|
||
| 3 3 | 1 1 | 70 | | -0.364316 |
|
||
| 5 5 | 1 1 | 85 | | 0.430693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050925 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056084 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.194082
|
||
|
||
Printed all double excitations greater than 0.048293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7619 %
|
||
|
||
Double Excitation Contribution : 4.2381 %
|
||
|
||
||T1||/||T2|| : 4.7534
|
||
|
||
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 | 55 | | -0.688320 |
|
||
| 3 3 | 1 1 | 70 | | 0.688320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.060196 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.060196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.195716
|
||
|
||
Printed all double excitations greater than 0.041174
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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 0.5529723975 15.0471443653
|
||
2 0.6623092962 18.0223527244
|
||
3 0.6756119032 18.3843350736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.829639263535000
|
||
@@ 1 2 -108.720302364827077
|
||
@@ 1 3 -108.706999757860032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0471 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5058 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3620 % / 1.1322 %
|
||
|
||
||T1||/||T2|| : 8.1193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.955507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042093 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
|
||
Printed all double excitations greater than 0.024448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2766 % / 1.2386 %
|
||
|
||
||T1||/||T2|| : 8.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.777591 |
|
||
| 5 5 | 1 1 | 85 | | -0.536005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030485 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3218 % / 0.8165 %
|
||
|
||
||T1||/||T2|| : 9.3193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.270270 |
|
||
| 2 2 | 1 1 | 55 | | 0.660760 |
|
||
| 3 3 | 1 1 | 70 | | 0.660760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.198858
|
||
|
||
|
||
Printed all double excitations greater than 0.021338
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5152412288 14.0204270364
|
||
2 0.6342856740 17.2597911754
|
||
3 0.6419007600 17.4670082042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.867370432261836
|
||
@@ 2 2 -108.748325986965156
|
||
@@ 2 3 -108.740710901044565
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9903 %
|
||
|
||
Double Excitation Contribution : 12.0097 %
|
||
|
||
||T1||/||T2|| : 2.7068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.911799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.123430 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.218512 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.072366 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.093156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.187606
|
||
|
||
Printed all double excitations greater than 0.069310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5641 %
|
||
|
||
Double Excitation Contribution : 4.4359 %
|
||
|
||
||T1||/||T2|| : 4.6415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.777797 |
|
||
| 2 1 | 1 2 | 16 | | 0.577031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 |
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.054105 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049587 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.045511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7830 %
|
||
|
||
Double Excitation Contribution : 5.2170 %
|
||
|
||
||T1||/||T2|| : 4.2624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.642109 |
|
||
| 2 1 | 1 2 | 16 | | -0.719258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 |
|
||
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.050637 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.065788 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.067198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
Printed all double excitations greater than 0.045682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4273156046 11.6278490946
|
||
2 0.6127365133 16.6734086836
|
||
3 0.6382761218 17.3683767830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.955296056452880
|
||
@@ 2 2 -108.769875147686534
|
||
@@ 2 3 -108.744335539189422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.5716 %
|
||
|
||
||T1||/||T2|| : 7.3621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.951783 |
|
||
| 6 5 | 2 1 | 67 | | 0.253559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.029662 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.064240 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.027098 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035637 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.031733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
|
||
Printed all double excitations greater than 0.026919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2971 % / 0.9173 %
|
||
|
||
||T1||/||T2|| : 9.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.785412 |
|
||
| 2 1 | 1 2 | 16 | | 0.576565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022255 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.024509 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.5785 %
|
||
|
||
||T1||/||T2|| : 7.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.559362 |
|
||
| 2 1 | 1 2 | 16 | | -0.803168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.030540 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.036508 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.033867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198123
|
||
|
||
|
||
Printed all double excitations greater than 0.027340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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 0.5152412288 14.0204270364
|
||
2 0.6342856740 17.2597911754
|
||
3 0.6419007600 17.4670082042
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.867370432261822
|
||
@@ 3 2 -108.748325986965114
|
||
@@ 3 3 -108.740710901044523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9903 %
|
||
|
||
Double Excitation Contribution : 12.0097 %
|
||
|
||
||T1||/||T2|| : 2.7068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.911799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.218512 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.072366 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.123430 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.093156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.187606
|
||
|
||
Printed all double excitations greater than 0.069310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5641 %
|
||
|
||
Double Excitation Contribution : 4.4359 %
|
||
|
||
||T1||/||T2|| : 4.6415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.777797 |
|
||
| 3 1 | 1 2 | 16 | | 0.577031 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.054105 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.045511 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
Printed all single excitations greater than 0.195514
|
||
|
||
Printed all double excitations greater than 0.042123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7830 %
|
||
|
||
Double Excitation Contribution : 5.2170 %
|
||
|
||
||T1||/||T2|| : 4.2624
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.642109 |
|
||
| 3 1 | 1 2 | 16 | | -0.719258 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 |
|
||
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.050637 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.067198 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.065788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.194713
|
||
|
||
Printed all double excitations greater than 0.045682
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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 0.4273156046 11.6278490946
|
||
2 0.6127365133 16.6734086836
|
||
3 0.6382761218 17.3683767830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.955296056452866
|
||
@@ 3 2 -108.769875147686491
|
||
@@ 3 3 -108.744335539189365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1884 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2400 % / 1.5716 %
|
||
|
||
||T1||/||T2|| : 7.3621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.951783 |
|
||
| 7 5 | 2 1 | 67 | | 0.253559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035637 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.064240 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.027098 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.029662 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031733 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198180
|
||
|
||
|
||
Printed all double excitations greater than 0.026919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2971 % / 0.9173 %
|
||
|
||
||T1||/||T2|| : 9.0190
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.785412 |
|
||
| 3 1 | 1 2 | 16 | | 0.576565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022255 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027846 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.024509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198782
|
||
|
||
|
||
Printed all double excitations greater than 0.022040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2902 % / 1.5785 %
|
||
|
||
||T1||/||T2|| : 7.2467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.559362 |
|
||
| 3 1 | 1 2 | 16 | | -0.803168 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.030540 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.033867 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.036508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198123
|
||
|
||
|
||
Printed all double excitations greater than 0.027340
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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 0.6919424877 18.8287128849
|
||
2 0.6976053189 18.9828063601
|
||
3 0.8523106377 23.1925522279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.690669173282657
|
||
@@ 4 2 -108.685006342092208
|
||
@@ 4 3 -108.530301023342986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1271 %
|
||
|
||
Double Excitation Contribution : 4.8729 %
|
||
|
||
||T1||/||T2|| : 4.4183
|
||
|
||
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 | 32 | | 0.686035 |
|
||
| 3 2 | 1 1 | 17 | | 0.686035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011459 |
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.009074 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009909 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009909 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009074 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013099 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010155 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.010433 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009262 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011520 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.008924 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.022924 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.013101 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027097 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.013055 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011520 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.008924 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010433 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013099 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009262 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010155 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015316 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.018731 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.010478 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.010478 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011440 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010872 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015316 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027711 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022924 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027097 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013101 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.013055 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.027711 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010492 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040156 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012145 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.014891 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039127 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.017507 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.030067 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018999 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.018871 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.026543 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.009636 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018806 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009105 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.010492 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039127 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017507 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030067 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018999 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040156 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012145 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014891 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018871 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026543 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009636 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018806 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009105 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.013627 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009725 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014063 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029722 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014174 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013627 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009725 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010208 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.014063 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029722 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.014174 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010208 |
|
||
| 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.010127 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009911 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009911 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.037814 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.025657 |
|
||
| 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.010180 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041144 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019528 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.014712 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | -0.008849 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.012095 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.028544 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021231 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.031949 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016503 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.011191 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.028544 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.021231 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.031949 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016503 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011191 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.037814 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.025657 |
|
||
| 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.010180 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041144 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019528 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.014712 |
|
||
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008849 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.012095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
Printed all single excitations greater than 0.195066
|
||
|
||
Printed all double excitations greater than 0.008830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6879 %
|
||
|
||
Double Excitation Contribution : 4.3121 %
|
||
|
||
||T1||/||T2|| : 4.7107
|
||
|
||
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 | 32 | | 0.688211 |
|
||
| 3 2 | 1 1 | 17 | | -0.688211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009236 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010439 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010439 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009236 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013740 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010295 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.009437 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.009707 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013740 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010295 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009707 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.024498 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013609 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029236 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.012850 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013740 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009707 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010295 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.009437 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013740 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009707 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010295 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015812 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015812 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015812 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015812 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.028120 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.024498 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029236 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013609 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.012850 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.028120 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009666 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035845 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012266 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.014238 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035845 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017244 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.029225 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019503 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018898 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.026516 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009328 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.018997 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009056 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009666 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035845 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017244 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.029225 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019503 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035845 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012266 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014238 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018898 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026516 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009328 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018997 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009056 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.012983 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009541 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014916 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009157 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031531 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014152 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012983 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009541 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010241 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014916 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009157 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031531 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.014152 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010241 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010654 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010654 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.025190 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.015231 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.033213 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014722 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011904 |
|
||
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008818 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010043 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008819 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009687 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.025190 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.017730 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.030714 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014722 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.011093 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010043 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.025190 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.017730 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.030714 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014722 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011093 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008819 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.025190 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.015231 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.033213 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014722 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011904 |
|
||
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008818 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
Printed all single excitations greater than 0.195640
|
||
|
||
Printed all double excitations greater than 0.008306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 5.4519 %
|
||
|
||
Double Excitation Contribution : 94.5481 %
|
||
|
||
||T1||/||T2|| : 0.2401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.227976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.389942 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.820676 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.204351 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.204351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.046699
|
||
|
||
Printed all double excitations greater than 0.194472
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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 0.6858138685 18.6619446724
|
||
2 0.6975739469 18.9819526839
|
||
3 0.8354490394 22.7337247986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.696797792510111
|
||
@@ 4 2 -108.685037714115325
|
||
@@ 4 3 -108.547162621626029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7736 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2156 % / 1.0108 %
|
||
|
||
||T1||/||T2|| : 8.9745
|
||
|
||
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 | 32 | | 0.698287 |
|
||
| 3 2 | 1 1 | 17 | | 0.698287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004630 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005025 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005025 |
|
||
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004630 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005850 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006915 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005168 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004845 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004616 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011726 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006680 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013804 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006196 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006915 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004845 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005168 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005850 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008121 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008005 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008121 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009502 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014577 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004616 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011726 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013804 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006680 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006196 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009502 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014577 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005064 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006300 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016328 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006531 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007265 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016075 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.008828 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008645 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010055 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.015254 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008632 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009889 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007645 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.009671 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009361 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.013606 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004925 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004496 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.009608 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004824 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004635 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005064 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006300 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016075 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008645 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010055 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015254 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008632 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009889 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016328 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006531 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007265 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007645 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009671 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009361 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013606 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004925 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004496 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009608 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004824 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004635 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.008828 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.007399 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004876 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007467 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004561 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015454 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006967 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007399 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004876 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005858 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007467 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004561 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015454 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006967 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005858 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005202 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005202 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.018451 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007870 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.008840 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019358 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007666 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006771 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005842 |
|
||
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005589 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005414 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010838 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004556 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005842 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010838 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004556 |
|
||
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005589 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.018451 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008840 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007870 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019358 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007666 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006771 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9922
|
||
|
||
|
||
Printed all single excitations greater than 0.198770
|
||
|
||
|
||
Printed all double excitations greater than 0.004430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9820 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2314 % / 1.1842 %
|
||
|
||
||T1||/||T2|| : 8.3452
|
||
|
||
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 | 32 | | 0.698583 |
|
||
| 3 2 | 1 1 | 17 | | -0.698583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005996 |
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005215 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005215 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006086 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006086 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005102 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012452 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.006931 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014510 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.006795 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006086 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006086 |
|
||
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009785 |
|
||
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005528 |
|
||
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005528 |
|
||
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005863 |
|
||
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006591 |
|
||
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005863 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010994 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014656 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005102 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012452 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014510 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006931 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006795 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010994 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014656 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005458 |
|
||
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006428 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018401 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006607 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007394 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017623 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010069 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008643 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010014 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.015531 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008388 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009728 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007566 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009644 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009243 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.013654 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004949 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009678 |
|
||
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004796 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005458 |
|
||
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006428 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017623 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008643 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010014 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015531 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008388 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009728 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018401 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006607 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007394 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007566 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009644 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009243 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013654 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004949 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009678 |
|
||
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004796 |
|
||
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010069 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007110 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004916 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007277 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015701 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.007389 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007110 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004916 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005924 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007277 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015701 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007389 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005924 |
|
||
| 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005487 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005238 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005238 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.023251 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009373 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.013732 |
|
||
| 8 5 1 1 | 3 7 2 2 | 11 35 | (-) 21413 | 0.005349 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.022157 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009599 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007854 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005071 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006328 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010923 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005158 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005071 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010923 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005158 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.023251 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.013732 |
|
||
| 6 6 3 2 | 11 11 1 1 | 43 67 | (-) 23237 | -0.005349 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.009373 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.022157 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009599 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007854 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006328 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9933
|
||
|
||
|
||
Printed all single excitations greater than 0.198579
|
||
|
||
|
||
Printed all double excitations greater than 0.004759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7337 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0819 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1235 % / 98.7946 %
|
||
|
||
||T1||/||T2|| : 0.1046
|
||
|
||
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 | 32 | | 0.064114 |
|
||
| 3 2 | 1 1 | 17 | | 0.064114 |
|
||
| 4 1 | 1 2 | 9 | | 0.035251 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.464478 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.432160 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.432160 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464478 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9025
|
||
|
||
|
||
Printed all single excitations greater than 0.020803
|
||
|
||
|
||
Printed all double excitations greater than 0.198915
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4154138172 11.3039849865
|
||
2 0.5830130189 15.8645912578
|
||
3 0.6169212944 16.7872823694
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.967197843795788
|
||
@@ 5 2 -108.799598642074699
|
||
@@ 5 3 -108.765690366607771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4691 %
|
||
|
||
Double Excitation Contribution : 3.5309 %
|
||
|
||
||T1||/||T2|| : 5.2270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673824 |
|
||
| 7 3 | 1 1 | 73 | | -0.673824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056601 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5429 %
|
||
|
||
Double Excitation Contribution : 4.4571 %
|
||
|
||
||T1||/||T2|| : 4.6299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.386471 |
|
||
| 5 1 | 1 2 | 29 | | 0.487331 |
|
||
| 6 2 | 1 1 | 57 | | 0.519510 |
|
||
| 7 3 | 1 1 | 73 | | 0.519510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.045000 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.045000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195492
|
||
|
||
Printed all double excitations greater than 0.042224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3443 %
|
||
|
||
Double Excitation Contribution : 5.6557 %
|
||
|
||
||T1||/||T2|| : 4.0843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | -0.224893 |
|
||
| 5 1 | 1 2 | 29 | | 0.802532 |
|
||
| 6 2 | 1 1 | 57 | | -0.321637 |
|
||
| 7 3 | 1 1 | 73 | | -0.321637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053663 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080413 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
Printed all single excitations greater than 0.194262
|
||
|
||
Printed all double excitations greater than 0.047563
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3165534229 8.6138568137
|
||
2 0.3609325835 9.8214752045
|
||
3 0.5826288648 15.8541378917
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.066058238108994
|
||
@@ 5 2 -109.021679077477842
|
||
@@ 5 3 -108.799982796219552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6139 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4120 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1524 % / 0.4355 %
|
||
|
||
||T1||/||T2|| : 13.0029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.667518 |
|
||
| 6 2 | 2 1 | 58 | | 0.213207 |
|
||
| 7 3 | 1 1 | 73 | | 0.667518 |
|
||
| 7 3 | 2 1 | 74 | | 0.213207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003322 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003322 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009464 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005484 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006748 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004699 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003611 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004407 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003225 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005791 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003163 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003241 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003163 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003225 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005791 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003241 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006748 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008901 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003476 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004699 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.005671 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005332 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003525 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003190 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005656 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009464 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005484 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003611 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004407 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003181 |
|
||
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003244 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003181 |
|
||
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003244 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003648 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003475 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004042 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003337 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007544 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003205 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004060 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007544 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004060 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008672 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005198 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003808 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008672 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005198 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003808 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003337 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004828 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004137 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003869 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003296 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003763 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006987 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003862 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003796 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003618 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009723 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004361 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003372 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006241 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003372 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006241 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006171 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003599 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004013 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003648 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003475 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004042 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008672 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005198 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003337 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004060 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003296 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003763 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007544 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003205 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004060 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003808 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003337 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008672 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005198 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003808 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004828 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004137 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003869 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007544 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003372 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006241 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003796 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006171 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003599 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003618 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009723 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004361 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003372 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006241 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006987 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003862 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004013 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008901 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003476 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005656 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.005671 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005332 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003525 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.199411
|
||
|
||
|
||
Printed all double excitations greater than 0.003067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 0.5278 %
|
||
|
||
||T1||/||T2|| : 12.5300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.674186 |
|
||
| 7 3 | 1 1 | 73 | | -0.674186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003193 |
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003263 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003193 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003263 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009495 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005308 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011579 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004890 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007317 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004459 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007982 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003740 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006889 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004021 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004619 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003977 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003577 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003960 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003197 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003351 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005386 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003869 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003430 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003314 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003197 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003869 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003430 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003351 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005386 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003314 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004569 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003238 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011579 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004571 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004890 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007982 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003740 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006889 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004619 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003977 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003577 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003960 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007317 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009495 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005308 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004459 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004021 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003784 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003438 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004148 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003368 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007479 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003287 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004062 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008864 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005478 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003829 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004211 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003683 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004745 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004332 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004073 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003926 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003784 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007503 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004015 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003869 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004872 |
|
||
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003242 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003981 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010063 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004405 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009072 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003298 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006184 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003999 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003784 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003438 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004148 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004211 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003683 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003926 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007479 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003287 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004062 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003368 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008864 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005478 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003829 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004745 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004332 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003869 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004872 |
|
||
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003242 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003981 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010063 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004405 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009072 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003298 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006184 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007503 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004015 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003999 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004796 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003724 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004629 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004405 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005508 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003731 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005576 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004000 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004796 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003724 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004629 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004569 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004405 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003238 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004571 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005508 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003731 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005576 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2986 % / 1.1856 %
|
||
|
||
||T1||/||T2|| : 8.1472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.256332 |
|
||
| 5 1 | 1 2 | 29 | | 0.933054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038014 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198510
|
||
|
||
|
||
Printed all double excitations greater than 0.024365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3694257480 10.0525859657
|
||
2 0.6792607152 18.4836243008
|
||
3 0.7454281843 20.2841327233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.013185913020237
|
||
@@ 6 2 -108.703350945785914
|
||
@@ 6 3 -108.637183476737420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2411 %
|
||
|
||
Double Excitation Contribution : 5.7589 %
|
||
|
||
||T1||/||T2|| : 4.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.941668 |
|
||
| 6 1 | 2 2 | 18 | | 0.218826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131290 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.082667 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6434 %
|
||
|
||
Double Excitation Contribution : 4.3566 %
|
||
|
||
||T1||/||T2|| : 4.6855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.968117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046564 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046173 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058276 |
|
||
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.042537 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044725 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043510 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
Printed all double excitations greater than 0.041745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3313 %
|
||
|
||
Double Excitation Contribution : 7.6687 %
|
||
|
||
||T1||/||T2|| : 3.4699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.918286 |
|
||
| 6 1 | 2 2 | 18 | | -0.261232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.097610 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.104707 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.068266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.192178
|
||
|
||
Printed all double excitations greater than 0.055385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3200099917 8.7079148362
|
||
2 0.6696232047 18.2213742984
|
||
3 0.7336031041 19.9623559238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.062601669275608
|
||
@@ 6 2 -108.712988456335808
|
||
@@ 6 3 -108.649008556893577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.0130 %
|
||
|
||
||T1||/||T2|| : 8.8743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.957284 |
|
||
| 6 1 | 2 2 | 18 | | 0.252817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028040 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046698 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2770 % / 0.9998 %
|
||
|
||
||T1||/||T2|| : 8.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.965644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023041 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024259 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 2.0938 %
|
||
|
||
||T1||/||T2|| : 6.4903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.882873 |
|
||
| 6 1 | 2 2 | 18 | | -0.386232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.044184 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047671 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.050158 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.037459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3694257480 10.0525859657
|
||
2 0.6792607152 18.4836243008
|
||
3 0.7454281843 20.2841327233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.013185913020223
|
||
@@ 7 2 -108.703350945785900
|
||
@@ 7 3 -108.637183476737349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2411 %
|
||
|
||
Double Excitation Contribution : 5.7589 %
|
||
|
||
||T1||/||T2|| : 4.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.941668 |
|
||
| 7 1 | 2 2 | 18 | | 0.218826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.082667 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131290 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.194156
|
||
|
||
Printed all double excitations greater than 0.047995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6434 %
|
||
|
||
Double Excitation Contribution : 4.3566 %
|
||
|
||
||T1||/||T2|| : 4.6855
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.968117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046564 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044725 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043510 |
|
||
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.042537 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046173 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052841 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.195595
|
||
|
||
Printed all double excitations greater than 0.041745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3313 %
|
||
|
||
Double Excitation Contribution : 7.6687 %
|
||
|
||
||T1||/||T2|| : 3.4699
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.918286 |
|
||
| 7 1 | 2 2 | 18 | | -0.261232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.104707 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.097610 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.068266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
Printed all single excitations greater than 0.192178
|
||
|
||
Printed all double excitations greater than 0.055385
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3200099917 8.7079148362
|
||
2 0.6696232047 18.2213742984
|
||
3 0.7336031041 19.9623559238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.062601669275594
|
||
@@ 7 2 -108.712988456335808
|
||
@@ 7 3 -108.649008556893520
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2409 % / 1.0130 %
|
||
|
||
||T1||/||T2|| : 8.8743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.957284 |
|
||
| 7 1 | 2 2 | 18 | | 0.252817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025703 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046698 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.198742
|
||
|
||
|
||
Printed all double excitations greater than 0.022395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7233 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2770 % / 0.9998 %
|
||
|
||
||T1||/||T2|| : 8.7935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.965644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024259 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023041 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
|
||
Printed all single excitations greater than 0.198719
|
||
|
||
|
||
Printed all double excitations greater than 0.022599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2251 % / 2.0938 %
|
||
|
||
||T1||/||T2|| : 6.4903
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.882873 |
|
||
| 7 1 | 2 2 | 18 | | -0.386232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047671 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.044184 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.037459 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.050158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.197668
|
||
|
||
|
||
Printed all double excitations greater than 0.030456
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3999285296 10.8826088750
|
||
2 0.4154140673 11.3039917928
|
||
3 0.8511925828 23.1621284077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -108.982683131431159
|
||
@@ 8 2 -108.967197593665972
|
||
@@ 8 3 -108.531419078197956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4858 %
|
||
|
||
Double Excitation Contribution : 2.5142 %
|
||
|
||
||T1||/||T2|| : 6.2268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.673742 |
|
||
| 7 2 | 1 1 | 17 | | -0.673742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006370 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006370 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009533 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007485 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009531 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014987 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011736 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010517 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010789 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007408 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007636 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007660 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008136 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007697 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018323 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011249 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010789 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010070 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011271 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008077 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010803 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008223 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014987 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011736 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010517 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010789 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007408 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011271 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008077 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007636 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007660 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008136 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010803 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008223 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009533 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007485 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009531 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007697 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018323 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011249 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010789 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010070 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007770 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006649 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008240 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017566 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010812 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008114 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015266 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008114 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007460 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017566 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010812 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007460 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009022 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008835 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008269 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015266 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009732 |
|
||
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | 0.006461 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009732 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | -0.006461 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018847 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006778 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018847 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.006778 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012582 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012582 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007770 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006649 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008240 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015266 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008114 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015266 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008114 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017566 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010812 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007460 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017566 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010812 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007460 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009022 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008835 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008269 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018847 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.006778 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009732 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | -0.006461 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009732 |
|
||
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | -0.006461 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018847 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.006778 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012582 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012582 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009533 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007485 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010789 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010287 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009937 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008428 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012469 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008515 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006915 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008611 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009531 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.006997 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010789 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007625 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009197 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011271 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010818 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006782 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008122 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008077 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.008559 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016524 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009302 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009533 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007485 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010789 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007625 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.008559 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016524 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008515 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009302 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008428 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008611 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009531 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.006997 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010789 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010287 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009197 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011271 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010818 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006782 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008122 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008077 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009937 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012469 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.197470
|
||
|
||
Printed all double excitations greater than 0.006343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4692 %
|
||
|
||
Double Excitation Contribution : 3.5308 %
|
||
|
||
||T1||/||T2|| : 5.2271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.673818 |
|
||
| 7 2 | 1 1 | 17 | | 0.673818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056592 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1621 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9478 %
|
||
|
||
Double Excitation Contribution : 6.0522 %
|
||
|
||
||T1||/||T2|| : 3.9399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.662143 |
|
||
| 7 2 | 2 1 | 18 | | 0.661898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.052872 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.052858 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.059435 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.050442 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.050458 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.059451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9457
|
||
|
||
Printed all single excitations greater than 0.193853
|
||
|
||
Printed all double excitations greater than 0.049202
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3609326580 9.8214772297
|
||
2 0.3943079051 10.7296639040
|
||
3 0.8425404408 22.9266916462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.021679003052000
|
||
@@ 8 2 -108.988303755867349
|
||
@@ 8 3 -108.540071220244613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8215 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1051 % / 0.5278 %
|
||
|
||
||T1||/||T2|| : 12.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.674179 |
|
||
| 7 2 | 1 1 | 17 | | 0.674179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003192 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003192 |
|
||
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003263 |
|
||
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003263 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003197 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004312 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004253 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005042 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003280 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004239 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007283 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006987 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005945 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004209 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004312 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004253 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005042 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003280 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004239 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003197 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004572 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007283 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003237 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006987 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004570 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005945 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004209 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003783 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003438 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004147 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008865 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005478 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003369 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004062 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003928 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003780 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003287 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003829 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004210 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003682 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004745 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004331 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004075 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007477 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007500 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004014 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003869 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004873 |
|
||
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003242 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003981 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010063 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004406 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003730 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009072 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003298 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006184 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003998 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003783 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003438 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004147 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003287 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007477 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004062 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004210 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003682 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008865 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005478 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003829 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004745 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004331 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003369 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004075 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003928 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003780 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009072 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003298 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003869 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004873 |
|
||
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003242 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003981 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010063 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004406 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003730 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006184 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007500 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004014 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003998 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004094 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004797 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003724 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003732 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004461 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005825 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003989 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003391 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003868 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004630 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005508 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003544 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004457 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005577 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003352 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005387 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003314 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004021 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004000 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006611 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006035 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004094 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004797 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003724 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004570 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005508 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003544 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006611 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006035 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003989 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003868 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004630 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003732 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004457 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005577 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003352 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005387 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003314 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004021 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004000 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004572 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003237 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004461 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005825 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.199366
|
||
|
||
|
||
Printed all double excitations greater than 0.003182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9894 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1297 % / 0.8809 %
|
||
|
||
||T1||/||T2|| : 9.8970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.678392 |
|
||
| 7 2 | 1 1 | 17 | | -0.678392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028533 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028533 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2701 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2434 % / 1.4866 %
|
||
|
||
||T1||/||T2|| : 7.5369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.667401 |
|
||
| 7 2 | 2 1 | 18 | | 0.667384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027088 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9446
|
||
|
||
|
||
Printed all single excitations greater than 0.198263
|
||
|
||
|
||
Printed all double excitations greater than 0.026305
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 112
|
||
Number of t2 amplitudes : 29693
|
||
Total number of amplitudes in ccsd : 29805
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -109.3826116610142236
|
||
Iter. 1: Coupled cluster CC3 energy : -109.4033817196699232
|
||
Iter. 2: Coupled cluster CC3 energy : -109.4018340898984434
|
||
Iter. 3: Coupled cluster CC3 energy : -109.4024292477130018
|
||
Iter. 4: Coupled cluster CC3 energy : -109.4024671343998989
|
||
Iter. 5: Coupled cluster CC3 energy : -109.4024715937517698
|
||
Iter. 6: Coupled cluster CC3 energy : -109.4024745756249359
|
||
Iter. 7: Coupled cluster CC3 energy : -109.4024760699691967
|
||
Iter. 8: Coupled cluster CC3 energy : -109.4024762117934415
|
||
Iter. 9: Coupled cluster CC3 energy : -109.4024762632296586
|
||
Iter. 10: Coupled cluster CC3 energy : -109.4024762752412272
|
||
Iter. 11: Coupled cluster CC3 energy : -109.4024762831418798
|
||
|
||
CC3 energy converged to within 0.10D-07 is -109.402476283142
|
||
Final 2-norm of the CC vector function: 6.76164472D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
|
||
Total RSTAR energy: -109.3826116610
|
||
|
||
Total CC3 energy: -109.4024762831
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 29805
|
||
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= 0.691942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5894758314 16.0404533313
|
||
2 0.6729100158 18.3108129789
|
||
3 0.6821573571 18.5624459362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.813000451721052
|
||
@@ 1 2 -108.729566267332302
|
||
@@ 1 3 -108.720318926022273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9340 %
|
||
|
||
Double Excitation Contribution : 8.0660 %
|
||
|
||
||T1||/||T2|| : 3.3761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.940515 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068999 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059412 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059412 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105228 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.191764
|
||
|
||
Printed all double excitations greater than 0.056801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2006 %
|
||
|
||
Double Excitation Contribution : 8.7994 %
|
||
|
||
||T1||/||T2|| : 3.2194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.657494 |
|
||
| 2 2 | 1 1 | 55 | | -0.380349 |
|
||
| 3 3 | 1 1 | 70 | | -0.380349 |
|
||
| 5 5 | 1 1 | 85 | | 0.423415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061660 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061660 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190998
|
||
|
||
Printed all double excitations greater than 0.059327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4663 %
|
||
|
||
Double Excitation Contribution : 5.5337 %
|
||
|
||
||T1||/||T2|| : 4.1317
|
||
|
||
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 | 55 | | -0.683714 |
|
||
| 3 3 | 1 1 | 70 | | 0.683714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069787 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069787 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.194388
|
||
|
||
Printed all double excitations greater than 0.047048
|
||
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= 0.682157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589493 16.040915
|
||
2 0.672942 18.311672
|
||
3 0.682204 18.563728
|
||
|
||
Converged root to diff. -0.000047 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.720271795089218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9414 %
|
||
|
||
Double Excitation Contribution : 8.0586 %
|
||
|
||
||T1||/||T2|| : 3.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.940556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068939 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059388 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059388 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105170 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9584
|
||
|
||
Printed all single excitations greater than 0.191772
|
||
|
||
Printed all double excitations greater than 0.056776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2060 %
|
||
|
||
Double Excitation Contribution : 8.7940 %
|
||
|
||
||T1||/||T2|| : 3.2205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.657510 |
|
||
| 2 2 | 1 1 | 55 | | -0.380350 |
|
||
| 3 3 | 1 1 | 70 | | -0.380350 |
|
||
| 5 5 | 1 1 | 85 | | 0.423439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061633 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061633 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.191004
|
||
|
||
Printed all double excitations greater than 0.059309
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4695 %
|
||
|
||
Double Excitation Contribution : 5.5305 %
|
||
|
||
||T1||/||T2|| : 4.1330
|
||
|
||
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 | 55 | | -0.683726 |
|
||
| 3 3 | 1 1 | 70 | | 0.683726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069774 |
|
||
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9720
|
||
|
||
Printed all single excitations greater than 0.194391
|
||
|
||
Printed all double excitations greater than 0.047034
|
||
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= 0.672942
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589508 16.041337
|
||
2 0.672971 18.312461
|
||
|
||
Converged root to diff. -0.000029 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.729505719357988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0413 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9504 %
|
||
|
||
Double Excitation Contribution : 8.0496 %
|
||
|
||
||T1||/||T2|| : 3.3798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.940617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068869 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059350 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059350 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105100 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
Printed all single excitations greater than 0.191782
|
||
|
||
Printed all double excitations greater than 0.056743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3125 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2295 %
|
||
|
||
Double Excitation Contribution : 8.7705 %
|
||
|
||
||T1||/||T2|| : 3.2252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | 0.657800 |
|
||
| 2 2 | 1 1 | 55 | | -0.380177 |
|
||
| 3 3 | 1 1 | 70 | | -0.380177 |
|
||
| 5 5 | 1 1 | 85 | | 0.423557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061627 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061627 |
|
||
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.191028
|
||
|
||
Printed all double excitations greater than 0.059230
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589508
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589633 16.044723
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.589633 16.044723
|
||
|
||
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 -108.812843526579030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0286 %
|
||
|
||
Double Excitation Contribution : 7.9714 %
|
||
|
||
||T1||/||T2|| : 3.3978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.941081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068310 |
|
||
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059008 |
|
||
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059008 |
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.104504 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.104504 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.191863
|
||
|
||
Printed all double excitations greater than 0.056467
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59498
|
||
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= 0.675612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5483732689 14.9219957104
|
||
2 0.6579080554 17.9025888704
|
||
3 0.6675294233 18.1643996079
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.854103014247627
|
||
@@ 1 2 -108.744568227737872
|
||
@@ 1 3 -108.734946859878733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 1.4629 %
|
||
|
||
||T1||/||T2|| : 7.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.952811 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048916 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0572 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3699 % / 1.5729 %
|
||
|
||
||T1||/||T2|| : 7.1043
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.742708 |
|
||
| 2 2 | 1 1 | 55 | | -0.248218 |
|
||
| 3 3 | 1 1 | 70 | | -0.248218 |
|
||
| 5 5 | 1 1 | 85 | | -0.519820 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028447 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028447 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033209 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198048
|
||
|
||
|
||
Printed all double excitations greater than 0.027877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4227 % / 1.0929 %
|
||
|
||
||T1||/||T2|| : 8.0611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.334328 |
|
||
| 2 2 | 1 1 | 55 | | 0.642318 |
|
||
| 3 3 | 1 1 | 70 | | 0.642318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031696 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024622
|
||
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= 0.667529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548362 14.921676
|
||
2 0.657903 17.902464
|
||
3 0.667547 18.164868
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -108.734929631536062
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0667 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 1.4630 %
|
||
|
||
||T1||/||T2|| : 7.1221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.952827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048918 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
|
||
Printed all single excitations greater than 0.198057
|
||
|
||
|
||
Printed all double excitations greater than 0.027809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0569 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3698 % / 1.5733 %
|
||
|
||
||T1||/||T2|| : 7.1039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.742985 |
|
||
| 2 2 | 1 1 | 55 | | -0.247710 |
|
||
| 3 3 | 1 1 | 70 | | -0.247710 |
|
||
| 5 5 | 1 1 | 85 | | -0.519952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028444 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028444 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033220 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198047
|
||
|
||
|
||
Printed all double excitations greater than 0.027879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4229 % / 1.0924 %
|
||
|
||
||T1||/||T2|| : 8.0621
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.333649 |
|
||
| 2 2 | 1 1 | 55 | | 0.642533 |
|
||
| 3 3 | 1 1 | 70 | | 0.642533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024619
|
||
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= 0.657903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548395 14.922577
|
||
2 0.657941 17.903488
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -108.744535196101310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4696 % / 1.4611 %
|
||
|
||
||T1||/||T2|| : 7.1270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.952849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048878 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198060
|
||
|
||
|
||
Printed all double excitations greater than 0.027790
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0596 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3692 % / 1.5712 %
|
||
|
||
||T1||/||T2|| : 7.1088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 29 | | -0.742990 |
|
||
| 2 2 | 1 1 | 55 | | -0.247692 |
|
||
| 3 3 | 1 1 | 70 | | -0.247692 |
|
||
| 5 5 | 1 1 | 85 | | -0.519976 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028417 |
|
||
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028417 |
|
||
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033201 |
|
||
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198050
|
||
|
||
|
||
Printed all double excitations greater than 0.027860
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548395
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548553 14.926885
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.548553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.548553 14.926891
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -108.853923133361008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4648 % / 1.4470 %
|
||
|
||
||T1||/||T2|| : 7.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 28 | | 0.953030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048568 |
|
||
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048568 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
|
||
Printed all single excitations greater than 0.198079
|
||
|
||
|
||
Printed all double excitations greater than 0.027654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.641901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5071781158 13.8010185720
|
||
2 0.6258627928 17.0305929181
|
||
3 0.6350187063 17.2797379988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.895298167337288
|
||
@@ 2 2 -108.776613490324564
|
||
@@ 2 3 -108.767457576800069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3153 %
|
||
|
||
Double Excitation Contribution : 18.6847 %
|
||
|
||
||T1||/||T2|| : 2.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.875203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160137 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285741 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088659 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.132037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180350
|
||
|
||
Printed all double excitations greater than 0.086451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9497 %
|
||
|
||
Double Excitation Contribution : 5.0503 %
|
||
|
||
||T1||/||T2|| : 4.3360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.915965 |
|
||
| 2 1 | 1 2 | 16 | | 0.299383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072665 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053546 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049563 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2727 %
|
||
|
||
Double Excitation Contribution : 7.7273 %
|
||
|
||
||T1||/||T2|| : 3.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.296184 |
|
||
| 2 1 | 1 2 | 16 | | -0.904377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057500 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096493 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192117
|
||
|
||
Printed all double excitations greater than 0.055596
|
||
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= 0.635019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507204 13.801729
|
||
2 0.625894 17.031452
|
||
3 0.635035 17.280189
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -108.767441018760991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3323 %
|
||
|
||
Double Excitation Contribution : 18.6677 %
|
||
|
||
||T1||/||T2|| : 2.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.875302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160039 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285590 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088631 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180369
|
||
|
||
Printed all double excitations greater than 0.086412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9511 %
|
||
|
||
Double Excitation Contribution : 5.0489 %
|
||
|
||
||T1||/||T2|| : 4.3366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.915653 |
|
||
| 2 1 | 1 2 | 16 | | 0.300368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072613 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053503 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049547 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194886
|
||
|
||
Printed all double excitations greater than 0.044940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2792 %
|
||
|
||
Double Excitation Contribution : 7.7208 %
|
||
|
||
||T1||/||T2|| : 3.4572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.297337 |
|
||
| 2 1 | 1 2 | 16 | | -0.904037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 |
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057504 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096422 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192124
|
||
|
||
Printed all double excitations greater than 0.055573
|
||
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= 0.625894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507239 13.802678
|
||
2 0.625936 17.032583
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -108.776540364408177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3595 %
|
||
|
||
Double Excitation Contribution : 18.6405 %
|
||
|
||
||T1||/||T2|| : 2.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.875456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.159892 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285333 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088588 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.180399
|
||
|
||
Printed all double excitations greater than 0.086349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9549 %
|
||
|
||
Double Excitation Contribution : 5.0451 %
|
||
|
||
||T1||/||T2|| : 4.3383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.915661 |
|
||
| 2 1 | 1 2 | 16 | | 0.300404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072577 |
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053467 |
|
||
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049519 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194890
|
||
|
||
Printed all double excitations greater than 0.044923
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507678 13.814622
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507677 13.814584
|
||
|
||
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 -108.894799654802810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6778 %
|
||
|
||
Double Excitation Contribution : 18.3222 %
|
||
|
||
||T1||/||T2|| : 2.1114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.877254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.158240 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282372 |
|
||
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088044 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.130158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.180752
|
||
|
||
Printed all double excitations greater than 0.085609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.638276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4254019484 11.5757758624
|
||
2 0.6055249894 16.4771731364
|
||
3 0.6313470495 17.1798271329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.977074334710693
|
||
@@ 2 2 -108.796951293702577
|
||
@@ 2 3 -108.771129233674401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
|
||
|
||
||T1||/||T2|| : 6.1526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.947822 |
|
||
| 6 5 | 2 1 | 67 | | 0.253760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036611 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084487 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033461 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041768 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
|
||
Printed all double excitations greater than 0.032086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 1.1474 %
|
||
|
||
||T1||/||T2|| : 8.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.845688 |
|
||
| 2 1 | 1 2 | 16 | | 0.479235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024702 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4220 % / 2.5903 %
|
||
|
||
||T1||/||T2|| : 5.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.488267 |
|
||
| 2 1 | 1 2 | 16 | | -0.842536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035865 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057436 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045285 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041696 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034712
|
||
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= 0.631347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425392 11.575498
|
||
2 0.605535 16.477435
|
||
3 0.631341 17.179661
|
||
|
||
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 -108.771135352705599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
|
||
|
||
||T1||/||T2|| : 6.1525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.947823 |
|
||
| 6 5 | 2 1 | 67 | | 0.253757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036610 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084488 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033462 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041771 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197409
|
||
|
||
|
||
Printed all double excitations greater than 0.032086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3724 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.845371 |
|
||
| 2 1 | 1 2 | 16 | | 0.479801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024692 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4219 % / 2.5898 %
|
||
|
||
||T1||/||T2|| : 5.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.488720 |
|
||
| 2 1 | 1 2 | 16 | | -0.842270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035866 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057426 |
|
||
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045272 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041679 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034709
|
||
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= 0.605535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425456 11.577241
|
||
2 0.605646 16.480456
|
||
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= 0.605646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425456 11.577245
|
||
2 0.605645 16.480452
|
||
|
||
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 -108.796830795558009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3123 % / 2.2521 %
|
||
|
||
||T1||/||T2|| : 6.1640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.947880 |
|
||
| 6 5 | 2 1 | 67 | | 0.253726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036510 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084264 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033406 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041667 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3714 % / 1.1439 %
|
||
|
||
||T1||/||T2|| : 8.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 31 | | 0.844791 |
|
||
| 2 1 | 1 2 | 16 | | 0.480881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024624 |
|
||
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 |
|
||
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024620
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.425456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425766 11.585674
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.425766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425766 11.585684
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -108.976710208245748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3080 % / 2.2051 %
|
||
|
||
||T1||/||T2|| : 6.2283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 66 | | 0.948199 |
|
||
| 6 5 | 2 1 | 67 | | 0.253521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036096 |
|
||
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.082961 |
|
||
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033071 |
|
||
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041226 |
|
||
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.043785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
|
||
Printed all double excitations greater than 0.031705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27720
|
||
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= 0.641901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5071781158 13.8010185720
|
||
2 0.6258627928 17.0305929181
|
||
3 0.6350187063 17.2797379988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.895298167337302
|
||
@@ 3 2 -108.776613490324522
|
||
@@ 3 3 -108.767457576799828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3153 %
|
||
|
||
Double Excitation Contribution : 18.6847 %
|
||
|
||
||T1||/||T2|| : 2.0861
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.875203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285741 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088659 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160137 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.132037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180350
|
||
|
||
Printed all double excitations greater than 0.086451
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9497 %
|
||
|
||
Double Excitation Contribution : 5.0503 %
|
||
|
||
||T1||/||T2|| : 4.3360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.915965 |
|
||
| 3 1 | 1 2 | 16 | | 0.299383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053546 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072665 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049563 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194884
|
||
|
||
Printed all double excitations greater than 0.044946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2727 %
|
||
|
||
Double Excitation Contribution : 7.7273 %
|
||
|
||
||T1||/||T2|| : 3.4556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.296184 |
|
||
| 3 1 | 1 2 | 16 | | -0.904377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057500 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095390 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192117
|
||
|
||
Printed all double excitations greater than 0.055596
|
||
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= 0.635019
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507204 13.801729
|
||
2 0.625894 17.031452
|
||
3 0.635035 17.280189
|
||
|
||
Converged root to diff. -0.000017 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -108.767441018760749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3323 %
|
||
|
||
Double Excitation Contribution : 18.6677 %
|
||
|
||
||T1||/||T2|| : 2.0873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.875302 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285590 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088631 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160039 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.180369
|
||
|
||
Printed all double excitations greater than 0.086412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9511 %
|
||
|
||
Double Excitation Contribution : 5.0489 %
|
||
|
||
||T1||/||T2|| : 4.3366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.915653 |
|
||
| 3 1 | 1 2 | 16 | | 0.300368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053503 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072613 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049547 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194886
|
||
|
||
Printed all double excitations greater than 0.044940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2792 %
|
||
|
||
Double Excitation Contribution : 7.7208 %
|
||
|
||
||T1||/||T2|| : 3.4572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.297337 |
|
||
| 3 1 | 1 2 | 16 | | -0.904037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 |
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057504 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095322 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096422 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192124
|
||
|
||
Printed all double excitations greater than 0.055573
|
||
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= 0.625894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507239 13.802678
|
||
2 0.625936 17.032583
|
||
|
||
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -108.776540364408149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.3595 %
|
||
|
||
Double Excitation Contribution : 18.6405 %
|
||
|
||
||T1||/||T2|| : 2.0892
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.875456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285333 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088588 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.159892 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131828 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.180399
|
||
|
||
Printed all double excitations greater than 0.086349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9549 %
|
||
|
||
Double Excitation Contribution : 5.0451 %
|
||
|
||
||T1||/||T2|| : 4.3383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.915661 |
|
||
| 3 1 | 1 2 | 16 | | 0.300404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053467 |
|
||
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072577 |
|
||
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049519 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194890
|
||
|
||
Printed all double excitations greater than 0.044923
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507239
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507678 13.814622
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.507678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.507677 13.814584
|
||
|
||
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 -108.894799654802824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.6778 %
|
||
|
||
Double Excitation Contribution : 18.3222 %
|
||
|
||
||T1||/||T2|| : 2.1114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.877254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282372 |
|
||
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088044 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.158240 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.130158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9482
|
||
|
||
Printed all single excitations greater than 0.180752
|
||
|
||
Printed all double excitations greater than 0.085609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55359
|
||
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= 0.638276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4254019484 11.5757758624
|
||
2 0.6055249894 16.4771731364
|
||
3 0.6313470495 17.1798271329
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.977074334710707
|
||
@@ 3 2 -108.796951293702520
|
||
@@ 3 3 -108.771129233674202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4263 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
|
||
|
||
||T1||/||T2|| : 6.1526
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.947822 |
|
||
| 7 5 | 2 1 | 67 | | 0.253760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041768 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084487 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033461 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036611 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197410
|
||
|
||
|
||
Printed all double excitations greater than 0.032086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3723 % / 1.1474 %
|
||
|
||
||T1||/||T2|| : 8.0499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.845688 |
|
||
| 3 1 | 1 2 | 16 | | 0.479235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024702 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028047 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4220 % / 2.5903 %
|
||
|
||
||T1||/||T2|| : 5.6743
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.488267 |
|
||
| 3 1 | 1 2 | 16 | | -0.842536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035865 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057436 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041696 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045285 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034712
|
||
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= 0.631347
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425392 11.575498
|
||
2 0.605535 16.477435
|
||
3 0.631341 17.179661
|
||
|
||
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 -108.771135352705400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
|
||
|
||
||T1||/||T2|| : 6.1525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.947823 |
|
||
| 7 5 | 2 1 | 67 | | 0.253757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041771 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084488 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033462 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036610 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197409
|
||
|
||
|
||
Printed all double excitations greater than 0.032086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3724 % / 1.1479 %
|
||
|
||
||T1||/||T2|| : 8.0485
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.845371 |
|
||
| 3 1 | 1 2 | 16 | | 0.479801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024692 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198474
|
||
|
||
|
||
Printed all double excitations greater than 0.024660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4219 % / 2.5898 %
|
||
|
||
||T1||/||T2|| : 5.6748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.488720 |
|
||
| 3 1 | 1 2 | 16 | | -0.842270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035866 |
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057426 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041679 |
|
||
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045272 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.196965
|
||
|
||
|
||
Printed all double excitations greater than 0.034709
|
||
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= 0.605535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425456 11.577241
|
||
2 0.605646 16.480456
|
||
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= 0.605646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425456 11.577245
|
||
2 0.605645 16.480452
|
||
|
||
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 -108.796830795557952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4356 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3123 % / 2.2521 %
|
||
|
||
||T1||/||T2|| : 6.1640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.947880 |
|
||
| 7 5 | 2 1 | 67 | | 0.253726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041667 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084264 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033406 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036510 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.197419
|
||
|
||
|
||
Printed all double excitations greater than 0.032028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3714 % / 1.1439 %
|
||
|
||
||T1||/||T2|| : 8.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 39 | | 0.844791 |
|
||
| 3 1 | 1 2 | 16 | | 0.480881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024624 |
|
||
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 |
|
||
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.198479
|
||
|
||
|
||
Printed all double excitations greater than 0.024620
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.425456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425766 11.585674
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.425766
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.425766 11.585684
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -108.976710208245748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4869 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3080 % / 2.2051 %
|
||
|
||
||T1||/||T2|| : 6.2283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 66 | | 0.948199 |
|
||
| 7 5 | 2 1 | 67 | | 0.253521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041226 |
|
||
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.082961 |
|
||
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033071 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036096 |
|
||
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.043785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.197471
|
||
|
||
|
||
Printed all double excitations greater than 0.031705
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25992
|
||
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= 0.852311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6813493374 18.5404586012
|
||
2 0.6866878766 18.6857276415
|
||
3 0.7363201497 20.0362904937
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.721126945739854
|
||
@@ 4 2 -108.715788406579307
|
||
@@ 4 3 -108.666156133490134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3900 %
|
||
|
||
Double Excitation Contribution : 6.6100 %
|
||
|
||
||T1||/||T2|| : 3.7588
|
||
|
||
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 | 32 | | 0.679813 |
|
||
| 3 2 | 1 1 | 17 | | 0.679813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.052341 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.052341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
Printed all single excitations greater than 0.193277
|
||
|
||
Printed all double excitations greater than 0.051420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0491 %
|
||
|
||
Double Excitation Contribution : 5.9509 %
|
||
|
||
||T1||/||T2|| : 3.9754
|
||
|
||
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 | 32 | | 0.682368 |
|
||
| 3 2 | 1 1 | 17 | | -0.682368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010511 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010511 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014684 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011087 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010259 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014684 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010259 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026809 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014636 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036118 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015510 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014684 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010259 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011087 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014684 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010259 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017274 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017274 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017274 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017274 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035392 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010098 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026809 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036118 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014636 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015510 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035392 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010098 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009975 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043312 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016713 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043312 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020060 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034212 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023463 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020371 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030282 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009980 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020995 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009789 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009975 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043312 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020060 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034212 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023463 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043312 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016713 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020371 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030282 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009980 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020995 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009789 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016485 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010876 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016300 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009880 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039378 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.017152 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016485 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010876 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010857 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016300 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009880 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039378 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.017152 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010857 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010690 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010690 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039336 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018957 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040639 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016104 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013518 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012726 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010715 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039336 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.023175 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036420 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016104 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012230 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012726 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039336 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.023175 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036420 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016104 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012230 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039336 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018957 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040639 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016104 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013518 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.193958
|
||
|
||
Printed all double excitations greater than 0.009758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3556 %
|
||
|
||
Double Excitation Contribution : 98.6444 %
|
||
|
||
||T1||/||T2|| : 0.1172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.106371 |
|
||
| 8 5 | 1 1 | 47 | | 0.026536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.336491 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.863723 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214529 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.023286
|
||
|
||
Printed all double excitations greater than 0.198640
|
||
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= 0.736320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.681944 18.556632
|
||
2 0.687302 18.702432
|
||
3 0.740481 20.149517
|
||
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= 0.740481
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.681926 18.556151
|
||
2 0.687283 18.701933
|
||
3 0.740337 20.145608
|
||
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= 0.740337
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.681927 18.556168
|
||
2 0.687284 18.701950
|
||
3 0.740342 20.145742
|
||
|
||
Converged root to diff. -0.000005 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.662133853651525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4724 %
|
||
|
||
Double Excitation Contribution : 6.5276 %
|
||
|
||
||T1||/||T2|| : 3.7841
|
||
|
||
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 | 32 | | 0.680110 |
|
||
| 3 2 | 1 1 | 17 | | 0.680110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051850 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193362
|
||
|
||
Printed all double excitations greater than 0.051099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7020 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1252 %
|
||
|
||
Double Excitation Contribution : 5.8748 %
|
||
|
||
||T1||/||T2|| : 4.0027
|
||
|
||
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 | 32 | | 0.682641 |
|
||
| 3 2 | 1 1 | 17 | | -0.682641 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010509 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010509 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014656 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010467 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011012 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010237 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014656 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010467 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010237 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026723 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014607 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035678 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015369 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014656 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010237 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010467 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011012 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014656 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010237 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010467 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017229 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017229 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017229 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017229 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035032 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010020 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026723 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035678 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014607 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015369 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035032 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010020 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009962 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043009 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016640 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043009 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019980 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033965 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023288 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020331 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030114 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009963 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020927 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009774 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009962 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043009 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019980 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033965 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023288 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043009 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016640 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020331 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030114 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009963 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020927 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009774 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016325 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010829 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016249 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009860 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038885 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016991 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016325 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010829 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010842 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016249 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009860 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038885 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016991 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010842 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010696 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010696 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038755 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018850 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040377 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016089 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013472 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012584 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010687 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038755 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022988 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036239 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016089 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012204 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012584 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038755 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022988 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036239 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016089 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012204 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038755 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018850 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040377 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016089 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013472 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194036
|
||
|
||
Printed all double excitations greater than 0.009695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.4049 %
|
||
|
||
Double Excitation Contribution : 98.5951 %
|
||
|
||
||T1||/||T2|| : 0.1194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 9 | | -0.108788 |
|
||
| 8 5 | 1 1 | 47 | | 0.027082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.340687 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.861617 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214895 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.023706
|
||
|
||
Printed all double excitations greater than 0.198590
|
||
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= 0.687284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682180 18.563065
|
||
2 0.687547 18.709101
|
||
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= 0.687547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682179 18.563036
|
||
2 0.687546 18.709071
|
||
|
||
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 -108.714930567195310
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5053 %
|
||
|
||
Double Excitation Contribution : 6.4947 %
|
||
|
||
||T1||/||T2|| : 3.7944
|
||
|
||
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 | 32 | | 0.680229 |
|
||
| 3 2 | 1 1 | 17 | | 0.680229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.193396
|
||
|
||
Printed all double excitations greater than 0.050969
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1550 %
|
||
|
||
Double Excitation Contribution : 5.8450 %
|
||
|
||
||T1||/||T2|| : 4.0136
|
||
|
||
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 | 32 | | 0.682747 |
|
||
| 3 2 | 1 1 | 17 | | -0.682747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 |
|
||
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 |
|
||
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014644 |
|
||
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 |
|
||
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010981 |
|
||
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010230 |
|
||
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014644 |
|
||
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 |
|
||
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010230 |
|
||
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026689 |
|
||
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014595 |
|
||
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035503 |
|
||
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015310 |
|
||
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014644 |
|
||
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010230 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 |
|
||
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010981 |
|
||
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014644 |
|
||
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010230 |
|
||
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 |
|
||
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017212 |
|
||
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017212 |
|
||
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017212 |
|
||
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017212 |
|
||
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.034892 |
|
||
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.009989 |
|
||
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026689 |
|
||
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035503 |
|
||
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014595 |
|
||
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015310 |
|
||
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.034892 |
|
||
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.009989 |
|
||
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009957 |
|
||
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042889 |
|
||
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012246 |
|
||
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016610 |
|
||
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042889 |
|
||
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019947 |
|
||
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033866 |
|
||
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023218 |
|
||
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020314 |
|
||
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030045 |
|
||
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009958 |
|
||
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020898 |
|
||
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009766 |
|
||
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009957 |
|
||
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042889 |
|
||
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019947 |
|
||
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033866 |
|
||
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023218 |
|
||
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042889 |
|
||
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012246 |
|
||
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016610 |
|
||
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020314 |
|
||
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030045 |
|
||
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009958 |
|
||
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020898 |
|
||
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009766 |
|
||
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016271 |
|
||
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010813 |
|
||
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016228 |
|
||
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009851 |
|
||
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038695 |
|
||
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016926 |
|
||
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016271 |
|
||
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010813 |
|
||
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010835 |
|
||
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016228 |
|
||
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009851 |
|
||
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038695 |
|
||
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016926 |
|
||
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010835 |
|
||
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010695 |
|
||
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010695 |
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038525 |
|
||
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018808 |
|
||
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040273 |
|
||
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016082 |
|
||
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013454 |
|
||
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012541 |
|
||
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010675 |
|
||
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038525 |
|
||
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022914 |
|
||
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036166 |
|
||
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016082 |
|
||
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012193 |
|
||
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012541 |
|
||
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038525 |
|
||
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022914 |
|
||
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036166 |
|
||
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016082 |
|
||
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012193 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038525 |
|
||
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018808 |
|
||
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040273 |
|
||
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016082 |
|
||
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013454 |
|
||
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.194067
|
||
|
||
Printed all double excitations greater than 0.009671
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.682179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.682201 18.563634
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.720275279930618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5636 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5053 %
|
||
|
||
Double Excitation Contribution : 6.4947 %
|
||
|
||
||T1||/||T2|| : 3.7944
|
||
|
||
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 | 32 | | 0.680229 |
|
||
| 3 2 | 1 1 | 17 | | 0.680229 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.193396
|
||
|
||
Printed all double excitations greater than 0.050969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51930
|
||
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= 0.835449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6755744749 18.3833165979
|
||
2 0.6869133397 18.6918628056
|
||
3 0.7111671561 19.3518427228
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.726901808281681
|
||
@@ 4 2 -108.715562943438840
|
||
@@ 4 3 -108.691309127018613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2814 % / 1.5996 %
|
||
|
||
||T1||/||T2|| : 7.2224
|
||
|
||
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 | 32 | | 0.696110 |
|
||
| 3 2 | 1 1 | 17 | | 0.696110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038215 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.198110
|
||
|
||
|
||
Printed all double excitations greater than 0.027430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6919 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9369 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3072 % / 1.7559 %
|
||
|
||
||T1||/||T2|| : 6.8899
|
||
|
||
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 | 32 | | 0.696358 |
|
||
| 3 2 | 1 1 | 17 | | -0.696358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.039166 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.039166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197926
|
||
|
||
|
||
Printed all double excitations greater than 0.028727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3268 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7942 % / 98.8790 %
|
||
|
||
||T1||/||T2|| : 0.0573
|
||
|
||
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 | 32 | | 0.040064 |
|
||
| 3 2 | 1 1 | 17 | | -0.040064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.326447 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.857401 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228296 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.011433
|
||
|
||
|
||
Printed all double excitations greater than 0.199673
|
||
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= 0.711167
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676210 18.400599
|
||
2 0.687565 18.709587
|
||
3 0.715759 19.476799
|
||
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= 0.715759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676197 18.400252
|
||
2 0.687552 18.709246
|
||
3 0.715597 19.472383
|
||
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= 0.715597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676197 18.400265
|
||
2 0.687553 18.709258
|
||
3 0.715603 19.472539
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -108.686873606996457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2783 % / 1.5582 %
|
||
|
||
||T1||/||T2|| : 7.3110
|
||
|
||
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 | 32 | | 0.696261 |
|
||
| 3 2 | 1 1 | 17 | | 0.696261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036922 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198155
|
||
|
||
|
||
Printed all double excitations greater than 0.027104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3036 % / 1.7191 %
|
||
|
||
||T1||/||T2|| : 6.9599
|
||
|
||
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 | 32 | | 0.696500 |
|
||
| 3 2 | 1 1 | 17 | | -0.696500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038256 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038256 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.197967
|
||
|
||
|
||
Printed all double excitations greater than 0.028444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7943 % / 99.0113 %
|
||
|
||
||T1||/||T2|| : 0.0441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 32 | | 0.030802 |
|
||
| 3 2 | 1 1 | 17 | | -0.030802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.331374 |
|
||
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.856272 |
|
||
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228742 |
|
||
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.008820
|
||
|
||
|
||
Printed all double excitations greater than 0.199805
|
||
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= 0.687553
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676320 18.403614
|
||
2 0.687681 18.712759
|
||
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= 0.687681
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676320 18.403604
|
||
2 0.687681 18.712750
|
||
|
||
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 -108.714795345672982
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1666 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2777 % / 1.5557 %
|
||
|
||
||T1||/||T2|| : 7.3173
|
||
|
||
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 | 32 | | 0.696272 |
|
||
| 3 2 | 1 1 | 17 | | 0.696272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036901 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027081
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9809 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3030 % / 1.7161 %
|
||
|
||
||T1||/||T2|| : 6.9661
|
||
|
||
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 | 32 | | 0.696512 |
|
||
| 3 2 | 1 1 | 17 | | -0.696512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038230 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.197971
|
||
|
||
|
||
Printed all double excitations greater than 0.028419
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.676320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.676370 18.404972
|
||
|
||
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -108.726106000363941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2775 % / 1.5498 %
|
||
|
||
||T1||/||T2|| : 7.3297
|
||
|
||
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 | 32 | | 0.696292 |
|
||
| 3 2 | 1 1 | 17 | | 0.696292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036700 |
|
||
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198164
|
||
|
||
|
||
Printed all double excitations greater than 0.027036
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 29465
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.616921
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4094064274 11.1405155938
|
||
2 0.5675524002 15.4438864215
|
||
3 0.6078598457 16.5407078073
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -108.993069855748985
|
||
@@ 5 2 -108.834923882927285
|
||
@@ 5 3 -108.794616437436090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9129 %
|
||
|
||
Double Excitation Contribution : 4.0871 %
|
||
|
||
||T1||/||T2|| : 4.8443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673126 |
|
||
| 7 3 | 1 1 | 73 | | -0.673126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
Printed all double excitations greater than 0.040433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9746 %
|
||
|
||
Double Excitation Contribution : 5.0254 %
|
||
|
||
||T1||/||T2|| : 4.3473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.353516 |
|
||
| 5 1 | 1 2 | 29 | | 0.355594 |
|
||
| 6 2 | 1 1 | 57 | | 0.577712 |
|
||
| 7 3 | 1 1 | 73 | | 0.577712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058091 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194910
|
||
|
||
Printed all double excitations greater than 0.044835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5407 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5498 %
|
||
|
||
Double Excitation Contribution : 7.4502 %
|
||
|
||
||T1||/||T2|| : 3.5245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.874022 |
|
||
| 6 2 | 1 1 | 57 | | -0.239210 |
|
||
| 7 3 | 1 1 | 73 | | -0.239210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057994 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074338 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098579 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098579 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.192406
|
||
|
||
Printed all double excitations greater than 0.054590
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.607860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409453 11.141772
|
||
2 0.567629 15.445975
|
||
3 0.607890 16.541520
|
||
|
||
Converged root to diff. -0.000030 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.794586579268042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9129 %
|
||
|
||
Double Excitation Contribution : 4.0871 %
|
||
|
||
||T1||/||T2|| : 4.8443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673126 |
|
||
| 7 3 | 1 1 | 73 | | -0.673126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195870
|
||
|
||
Printed all double excitations greater than 0.040433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9762 %
|
||
|
||
Double Excitation Contribution : 5.0238 %
|
||
|
||
||T1||/||T2|| : 4.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.353530 |
|
||
| 5 1 | 1 2 | 29 | | 0.356202 |
|
||
| 6 2 | 1 1 | 57 | | 0.577529 |
|
||
| 7 3 | 1 1 | 73 | | 0.577529 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058065 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194911
|
||
|
||
Printed all double excitations greater than 0.044828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5415 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5567 %
|
||
|
||
Double Excitation Contribution : 7.4433 %
|
||
|
||
||T1||/||T2|| : 3.5263
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 2 | 29 | | 0.873792 |
|
||
| 6 2 | 1 1 | 57 | | -0.239611 |
|
||
| 7 3 | 1 1 | 73 | | -0.239611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057948 |
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074261 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098520 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9522
|
||
|
||
Printed all single excitations greater than 0.192413
|
||
|
||
Printed all double excitations greater than 0.054565
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409667 11.147615
|
||
2 0.567958 15.454928
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567958
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.409666 11.147571
|
||
2 0.567956 15.454862
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -108.834520539841151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9233 %
|
||
|
||
Double Excitation Contribution : 4.0767 %
|
||
|
||
||T1||/||T2|| : 4.8508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673152 |
|
||
| 7 3 | 1 1 | 73 | | -0.673152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.068767 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040487 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.068767 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195881
|
||
|
||
Printed all double excitations greater than 0.040382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9814 %
|
||
|
||
Double Excitation Contribution : 5.0186 %
|
||
|
||
||T1||/||T2|| : 4.3504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.354395 |
|
||
| 5 1 | 1 2 | 29 | | 0.358789 |
|
||
| 6 2 | 1 1 | 57 | | 0.576505 |
|
||
| 7 3 | 1 1 | 73 | | 0.576505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057819 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.194917
|
||
|
||
Printed all double excitations greater than 0.044804
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.409666
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410445 11.168790
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410445
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.410442 11.168696
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -108.992034241856473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9556 %
|
||
|
||
Double Excitation Contribution : 4.0444 %
|
||
|
||
||T1||/||T2|| : 4.8709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.673221 |
|
||
| 7 3 | 1 1 | 73 | | -0.673221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.067973 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040339 |
|
||
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.067973 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195914
|
||
|
||
Printed all double excitations greater than 0.040222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 58815
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.582629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3165836921 8.6146804806
|
||
2 0.3589519739 9.7675800740
|
||
3 0.5776061323 15.7174623868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -109.085892591032959
|
||
@@ 5 2 -109.043524309268051
|
||
@@ 5 3 -108.824870150888813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5006 %
|
||
|
||
||T1||/||T2|| : 12.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.669042 |
|
||
| 6 2 | 2 1 | 58 | | 0.208869 |
|
||
| 7 3 | 1 1 | 73 | | 0.669042 |
|
||
| 7 3 | 2 1 | 74 | | 0.208869 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004103 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004738 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004103 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004738 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003269 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003269 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004754 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004754 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1215 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 11.8684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675415 |
|
||
| 7 3 | 1 1 | 73 | | -0.675415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.003358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3904 % / 1.5584 %
|
||
|
||
||T1||/||T2|| : 7.0934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.256918 |
|
||
| 5 1 | 1 2 | 29 | | 0.930285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027919
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.577606
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.316593 8.614944
|
||
2 0.358967 9.767991
|
||
3 0.577600 15.717306
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -108.824875898245338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6149 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1651 % / 0.5006 %
|
||
|
||
||T1||/||T2|| : 12.2157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.669042 |
|
||
| 6 2 | 2 1 | 58 | | 0.208870 |
|
||
| 7 3 | 1 1 | 73 | | 0.669042 |
|
||
| 7 3 | 2 1 | 74 | | 0.208870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004102 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004739 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004102 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004739 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003270 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003270 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004753 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004753 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199333
|
||
|
||
|
||
Printed all double excitations greater than 0.003264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1215 % / 0.5835 %
|
||
|
||
||T1||/||T2|| : 11.8684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675415 |
|
||
| 7 3 | 1 1 | 73 | | -0.675415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.199294
|
||
|
||
|
||
Printed all double excitations greater than 0.003358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3904 % / 1.5584 %
|
||
|
||
||T1||/||T2|| : 7.0934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 1 | 89 | | 0.256918 |
|
||
| 5 1 | 1 2 | 29 | | 0.930285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 |
|
||
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 |
|
||
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198042
|
||
|
||
|
||
Printed all double excitations greater than 0.027919
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.358967
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317104 8.628842
|
||
2 0.359688 9.787607
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359688
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317103 8.628810
|
||
2 0.359686 9.787557
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -109.042790185554537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1643 % / 0.4971 %
|
||
|
||
||T1||/||T2|| : 12.2553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.668945 |
|
||
| 6 2 | 2 1 | 58 | | 0.209129 |
|
||
| 7 3 | 1 1 | 73 | | 0.668945 |
|
||
| 7 3 | 2 1 | 74 | | 0.209129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003371 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003371 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011146 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006198 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008374 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005474 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004073 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004716 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003533 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003656 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006495 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003766 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003515 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003422 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003533 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003766 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003515 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003656 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006495 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003422 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008374 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009069 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005474 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006017 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005551 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003699 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003347 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003274 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005507 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011146 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006198 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004073 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004716 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003267 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003267 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003678 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003527 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008263 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003390 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008263 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009313 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005375 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003928 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009313 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005375 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003928 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003527 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005365 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004538 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004038 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003790 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004349 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007922 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004298 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003963 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004230 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010632 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004735 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009851 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003571 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006416 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009851 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003571 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006416 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006510 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003681 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003678 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009313 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005375 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003527 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003790 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004349 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008263 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003390 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003928 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003527 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009313 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005375 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003928 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005365 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004538 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004038 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008263 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009851 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003571 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006416 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003963 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006510 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003681 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004230 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010632 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004735 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009851 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003571 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006416 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007922 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004298 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004219 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003533 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003533 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009069 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005507 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006017 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005551 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003699 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003347 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003274 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199337
|
||
|
||
|
||
Printed all double excitations greater than 0.003253
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1205 % / 0.5804 %
|
||
|
||
||T1||/||T2|| : 11.9028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.675358 |
|
||
| 7 3 | 1 1 | 73 | | -0.675358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003361 |
|
||
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003361 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011194 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006034 |
|
||
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011727 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004143 |
|
||
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007096 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005001 |
|
||
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008358 |
|
||
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003715 |
|
||
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007043 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004322 |
|
||
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004782 |
|
||
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004101 |
|
||
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003772 |
|
||
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003352 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003819 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006012 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004827 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003752 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003457 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003352 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004827 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003752 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003819 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006012 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003457 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006040 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003645 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011727 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005383 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004143 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008358 |
|
||
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003715 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007043 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004782 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004101 |
|
||
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003772 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007096 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011194 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006034 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005001 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004322 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003879 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003595 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004231 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003516 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008148 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003457 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004113 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009453 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005630 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003950 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004447 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003759 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005067 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004683 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004233 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004469 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004291 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008392 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004415 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004028 |
|
||
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005112 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004586 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010978 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004771 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009699 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003486 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006355 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003879 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003595 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004231 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004447 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003759 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004469 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004291 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008148 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003457 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004113 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003516 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009453 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005630 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003950 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005067 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004683 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004233 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004028 |
|
||
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005112 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004586 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010978 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004771 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009699 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003486 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006355 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008392 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004415 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004219 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004399 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005138 |
|
||
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003833 |
|
||
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005108 |
|
||
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004958 |
|
||
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005606 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004041 |
|
||
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005988 |
|
||
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004122 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004399 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005138 |
|
||
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003833 |
|
||
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005108 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006040 |
|
||
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004958 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003645 |
|
||
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005383 |
|
||
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005606 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004041 |
|
||
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005988 |
|
||
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.199298
|
||
|
||
|
||
Printed all double excitations greater than 0.003349
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317198 8.631393
|
||
|
||
Converged root to diff. -0.000095 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -109.085278407710661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1641 % / 0.4965 %
|
||
|
||
||T1||/||T2|| : 12.2626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 2 | 1 1 | 57 | | 0.668943 |
|
||
| 6 2 | 2 1 | 58 | | 0.209136 |
|
||
| 7 3 | 1 1 | 73 | | 0.668943 |
|
||
| 7 3 | 2 1 | 74 | | 0.209136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003370 |
|
||
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003370 |
|
||
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011129 |
|
||
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006192 |
|
||
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008358 |
|
||
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005468 |
|
||
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004070 |
|
||
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004710 |
|
||
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003531 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003650 |
|
||
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006486 |
|
||
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003757 |
|
||
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003512 |
|
||
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003420 |
|
||
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003531 |
|
||
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003757 |
|
||
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003512 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003650 |
|
||
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006486 |
|
||
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003420 |
|
||
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008358 |
|
||
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009065 |
|
||
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005468 |
|
||
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006005 |
|
||
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005546 |
|
||
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003695 |
|
||
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003344 |
|
||
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003271 |
|
||
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005510 |
|
||
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011129 |
|
||
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006192 |
|
||
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004070 |
|
||
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004710 |
|
||
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003264 |
|
||
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003264 |
|
||
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 |
|
||
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003676 |
|
||
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 |
|
||
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003525 |
|
||
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008257 |
|
||
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003389 |
|
||
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 |
|
||
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008257 |
|
||
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 |
|
||
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009307 |
|
||
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005374 |
|
||
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003927 |
|
||
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009307 |
|
||
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005374 |
|
||
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003927 |
|
||
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003525 |
|
||
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005360 |
|
||
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004535 |
|
||
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004035 |
|
||
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003786 |
|
||
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004344 |
|
||
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007915 |
|
||
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004295 |
|
||
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003961 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004224 |
|
||
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010626 |
|
||
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004732 |
|
||
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009845 |
|
||
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003569 |
|
||
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006415 |
|
||
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009845 |
|
||
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003569 |
|
||
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006415 |
|
||
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006504 |
|
||
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003680 |
|
||
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004217 |
|
||
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 |
|
||
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003676 |
|
||
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 |
|
||
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009307 |
|
||
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005374 |
|
||
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003525 |
|
||
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 |
|
||
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003786 |
|
||
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004344 |
|
||
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008257 |
|
||
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003389 |
|
||
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 |
|
||
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003927 |
|
||
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003525 |
|
||
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009307 |
|
||
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005374 |
|
||
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003927 |
|
||
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005360 |
|
||
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004535 |
|
||
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004035 |
|
||
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008257 |
|
||
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009845 |
|
||
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003569 |
|
||
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006415 |
|
||
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003961 |
|
||
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006504 |
|
||
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003680 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004224 |
|
||
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010626 |
|
||
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004732 |
|
||
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009845 |
|
||
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003569 |
|
||
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006415 |
|
||
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007915 |
|
||
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004295 |
|
||
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004217 |
|
||
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003531 |
|
||
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003531 |
|
||
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009065 |
|
||
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005510 |
|
||
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006005 |
|
||
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005546 |
|
||
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003695 |
|
||
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003344 |
|
||
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
|
||
Printed all single excitations greater than 0.199338
|
||
|
||
|
||
Printed all double excitations greater than 0.003251
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3665309964 9.9738157674
|
||
2 0.6679476867 18.1757811356
|
||
3 0.7414589509 20.1761243880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.035945286759286
|
||
@@ 6 2 -108.734528596419011
|
||
@@ 6 3 -108.661017332271896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5352 %
|
||
|
||
Double Excitation Contribution : 7.4648 %
|
||
|
||
||T1||/||T2|| : 3.5208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.933460 |
|
||
| 6 1 | 2 2 | 18 | | 0.215189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154328 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098789 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056949 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192390
|
||
|
||
Printed all double excitations greater than 0.054644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3458 %
|
||
|
||
Double Excitation Contribution : 5.6542 %
|
||
|
||
||T1||/||T2|| : 4.0848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053946 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055451 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6272 %
|
||
|
||
Double Excitation Contribution : 11.3728 %
|
||
|
||
||T1||/||T2|| : 2.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.899575 |
|
||
| 6 1 | 2 2 | 18 | | -0.254712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123846 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.135000 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071664 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068029 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188284
|
||
|
||
Printed all double excitations greater than 0.067447
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366537 9.973976
|
||
2 0.667965 18.176259
|
||
3 0.741469 20.176392
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.661007497013870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5358 %
|
||
|
||
Double Excitation Contribution : 7.4642 %
|
||
|
||
||T1||/||T2|| : 3.5210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.933462 |
|
||
| 6 1 | 2 2 | 18 | | 0.215196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154322 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056947 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192391
|
||
|
||
Printed all double excitations greater than 0.054641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3458 %
|
||
|
||
Double Excitation Contribution : 5.6542 %
|
||
|
||
||T1||/||T2|| : 4.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053945 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055450 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6322 %
|
||
|
||
Double Excitation Contribution : 11.3678 %
|
||
|
||
||T1||/||T2|| : 2.7923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.899607 |
|
||
| 6 1 | 2 2 | 18 | | -0.254693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123809 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.134963 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071653 |
|
||
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068001 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188289
|
||
|
||
Printed all double excitations greater than 0.067432
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366671 9.977620
|
||
2 0.668357 18.186922
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366670 9.977606
|
||
2 0.668355 18.186877
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.734120813720281
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5843 %
|
||
|
||
Double Excitation Contribution : 7.4157 %
|
||
|
||
||T1||/||T2|| : 3.5334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.933720 |
|
||
| 6 1 | 2 2 | 18 | | 0.215209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.153693 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098310 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056798 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.192442
|
||
|
||
Printed all double excitations greater than 0.054463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3852 %
|
||
|
||
Double Excitation Contribution : 5.6148 %
|
||
|
||
||T1||/||T2|| : 4.1000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.961969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 |
|
||
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053764 |
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057156 |
|
||
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065864 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055014 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051676 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194304
|
||
|
||
Printed all double excitations greater than 0.047391
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367202 9.992086
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367202 9.992069
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.035274494298648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7528 %
|
||
|
||
Double Excitation Contribution : 7.2472 %
|
||
|
||
||T1||/||T2|| : 3.5775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.934609 |
|
||
| 6 1 | 2 2 | 18 | | 0.215272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.151486 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096742 |
|
||
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056237 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.055569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.192616
|
||
|
||
Printed all double excitations greater than 0.053841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3173775200 8.6362816367
|
||
2 0.6593444289 17.9416745821
|
||
3 0.7288888393 19.8340742527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -109.085098763126680
|
||
@@ 6 2 -108.743131854219953
|
||
@@ 6 3 -108.673587443837874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
|
||
|
||
||T1||/||T2|| : 7.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.956048 |
|
||
| 6 1 | 2 2 | 18 | | 0.250978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031427 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055725 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.6177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.967751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030172 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2834 % / 3.2639 %
|
||
|
||
||T1||/||T2|| : 5.2144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.876160 |
|
||
| 6 1 | 2 2 | 18 | | -0.394677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044038 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055267 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060550 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067342 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
|
||
Printed all double excitations greater than 0.037669
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317379 8.636312
|
||
2 0.659356 17.941993
|
||
3 0.728896 19.834279
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -108.673579920201504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
|
||
|
||
||T1||/||T2|| : 7.8898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.956049 |
|
||
| 6 1 | 2 2 | 18 | | 0.250979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031426 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055724 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.6177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.967747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030171 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2833 % / 3.2625 %
|
||
|
||
||T1||/||T2|| : 5.2156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 1 | 69 | | 0.876176 |
|
||
| 6 1 | 2 2 | 18 | | -0.394652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044027 |
|
||
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055250 |
|
||
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060531 |
|
||
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067325 |
|
||
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.196422
|
||
|
||
|
||
Printed all double excitations greater than 0.037661
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317525 8.640305
|
||
2 0.659711 17.951642
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317525 8.640304
|
||
2 0.659710 17.951619
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -108.742766392609582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3004 % / 1.2725 %
|
||
|
||
||T1||/||T2|| : 7.9105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.956100 |
|
||
| 6 1 | 2 2 | 18 | | 0.250956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031331 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055520 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3663 % / 1.3150 %
|
||
|
||
||T1||/||T2|| : 7.6471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 33 | | 0.967716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028597 |
|
||
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029932 |
|
||
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026536 |
|
||
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031231 |
|
||
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025933
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318176 8.658005
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318176 8.658001
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -109.084300574353804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 7.9991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 2 | 17 | | 0.956308 |
|
||
| 6 1 | 2 2 | 18 | | 0.250872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030954 |
|
||
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054614 |
|
||
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27712
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.745428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3665309964 9.9738157674
|
||
2 0.6679476867 18.1757811356
|
||
3 0.7414589509 20.1761243880
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.035945286759301
|
||
@@ 7 2 -108.734528596418997
|
||
@@ 7 3 -108.661017332271641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5352 %
|
||
|
||
Double Excitation Contribution : 7.4648 %
|
||
|
||
||T1||/||T2|| : 3.5208
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.933460 |
|
||
| 7 1 | 2 2 | 18 | | 0.215189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098789 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154328 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056949 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192390
|
||
|
||
Printed all double excitations greater than 0.054644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3458 %
|
||
|
||
Double Excitation Contribution : 5.6542 %
|
||
|
||
||T1||/||T2|| : 4.0848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053946 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055451 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6272 %
|
||
|
||
Double Excitation Contribution : 11.3728 %
|
||
|
||
||T1||/||T2|| : 2.7916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.899575 |
|
||
| 7 1 | 2 2 | 18 | | -0.254712 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.135000 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123846 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093840 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071664 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188284
|
||
|
||
Printed all double excitations greater than 0.067447
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.741459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366537 9.973976
|
||
2 0.667965 18.176259
|
||
3 0.741469 20.176392
|
||
|
||
Converged root to diff. -0.000010 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.661007497013614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5358 %
|
||
|
||
Double Excitation Contribution : 7.4642 %
|
||
|
||
||T1||/||T2|| : 3.5210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.933462 |
|
||
| 7 1 | 2 2 | 18 | | 0.215196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154322 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056947 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.192391
|
||
|
||
Printed all double excitations greater than 0.054641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3458 %
|
||
|
||
Double Excitation Contribution : 5.6542 %
|
||
|
||
||T1||/||T2|| : 4.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.961779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053945 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055450 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194264
|
||
|
||
Printed all double excitations greater than 0.047557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.6322 %
|
||
|
||
Double Excitation Contribution : 11.3678 %
|
||
|
||
||T1||/||T2|| : 2.7923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.899607 |
|
||
| 7 1 | 2 2 | 18 | | -0.254693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.134963 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123809 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093823 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071653 |
|
||
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
Printed all single excitations greater than 0.188289
|
||
|
||
Printed all double excitations greater than 0.067432
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.667965
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366671 9.977620
|
||
2 0.668357 18.186922
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.668357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366670 9.977606
|
||
2 0.668355 18.186877
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.734120813720295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5843 %
|
||
|
||
Double Excitation Contribution : 7.4157 %
|
||
|
||
||T1||/||T2|| : 3.5334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.933720 |
|
||
| 7 1 | 2 2 | 18 | | 0.215209 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098310 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.153693 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056798 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056402 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.192442
|
||
|
||
Printed all double excitations greater than 0.054463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3852 %
|
||
|
||
Double Excitation Contribution : 5.6148 %
|
||
|
||
||T1||/||T2|| : 4.1000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.961969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 |
|
||
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053764 |
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055014 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051676 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057156 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063339 |
|
||
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.194304
|
||
|
||
Printed all double excitations greater than 0.047391
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367202 9.992086
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367202 9.992069
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.035274494298648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9921 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7528 %
|
||
|
||
Double Excitation Contribution : 7.2472 %
|
||
|
||
||T1||/||T2|| : 3.5775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.934609 |
|
||
| 7 1 | 2 2 | 18 | | 0.215272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096742 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.151486 |
|
||
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056237 |
|
||
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.055569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.192616
|
||
|
||
Printed all double excitations greater than 0.053841
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 55341
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.733603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3173775200 8.6362816367
|
||
2 0.6593444289 17.9416745821
|
||
3 0.7288888393 19.8340742527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -109.085098763126695
|
||
@@ 7 2 -108.743131854219925
|
||
@@ 7 3 -108.673587443837661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
|
||
|
||
||T1||/||T2|| : 7.8897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.956048 |
|
||
| 7 1 | 2 2 | 18 | | 0.250978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055725 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.6177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.967751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030172 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2834 % / 3.2639 %
|
||
|
||
||T1||/||T2|| : 5.2144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.876160 |
|
||
| 7 1 | 2 2 | 18 | | -0.394677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044038 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060550 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055267 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051814 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067342 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.196421
|
||
|
||
|
||
Printed all double excitations greater than 0.037669
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.728889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317379 8.636312
|
||
2 0.659356 17.941993
|
||
3 0.728896 19.834279
|
||
|
||
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -108.673579920201277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
|
||
|
||
||T1||/||T2|| : 7.8898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.956049 |
|
||
| 7 1 | 2 2 | 18 | | 0.250979 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055724 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9420 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3059 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
|
||
|
||
||T1||/||T2|| : 7.6177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.967747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030171 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198299
|
||
|
||
|
||
Printed all double excitations greater than 0.026031
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8343 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2833 % / 3.2625 %
|
||
|
||
||T1||/||T2|| : 5.2156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 1 | 69 | | 0.876176 |
|
||
| 7 1 | 2 2 | 18 | | -0.394652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044027 |
|
||
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060531 |
|
||
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055250 |
|
||
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051801 |
|
||
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
|
||
Printed all single excitations greater than 0.196422
|
||
|
||
|
||
Printed all double excitations greater than 0.037661
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317525 8.640305
|
||
2 0.659711 17.951642
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.317525 8.640304
|
||
2 0.659710 17.951619
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -108.742766392609582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6403 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4271 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3004 % / 1.2725 %
|
||
|
||
||T1||/||T2|| : 7.9105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.956100 |
|
||
| 7 1 | 2 2 | 18 | | 0.250956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030596 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055520 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.198421
|
||
|
||
|
||
Printed all double excitations greater than 0.025083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3663 % / 1.3150 %
|
||
|
||
||T1||/||T2|| : 7.6471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 41 | | 0.967716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029932 |
|
||
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026536 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026757 |
|
||
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028597 |
|
||
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025933
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.317525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318176 8.658005
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.318176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.318176 8.658001
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -109.084300574353819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2945 % / 1.2442 %
|
||
|
||
||T1||/||T2|| : 7.9991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 2 | 17 | | 0.956308 |
|
||
| 7 1 | 2 2 | 18 | | 0.250872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030071 |
|
||
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054614 |
|
||
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
|
||
Printed all single excitations greater than 0.198455
|
||
|
||
|
||
Printed all double excitations greater than 0.024810
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 25984
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.851193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3941866694 10.7263649112
|
||
2 0.4080143416 11.1026350111
|
||
3 0.8392649522 22.8375610676
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.008289613751259
|
||
@@ 8 2 -108.994461941591055
|
||
@@ 8 3 -108.563211330967860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7264 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2821 %
|
||
|
||
Double Excitation Contribution : 2.7179 %
|
||
|
||
||T1||/||T2|| : 5.9828
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.674443 |
|
||
| 7 2 | 1 1 | 17 | | -0.674443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006688 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006688 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010093 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010466 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011686 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009960 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007104 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007812 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007805 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008210 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019023 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009974 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011959 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008303 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011049 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008194 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011686 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009960 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007104 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011959 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008303 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007812 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007805 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008210 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011049 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008194 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010093 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010466 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007416 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019023 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009974 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007049 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018693 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011088 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008201 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016741 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008201 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018693 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011088 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009829 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009697 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016741 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020093 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020093 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012890 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012890 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009137 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007049 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016741 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008201 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016741 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008201 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018693 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011088 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018693 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011088 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009829 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009697 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020093 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020094 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012890 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012890 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009137 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010093 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009858 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009444 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008647 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013242 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008631 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011178 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010466 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007789 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006988 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010727 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011959 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012287 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007104 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008745 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008303 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012339 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016782 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010004 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010093 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006988 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012339 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016782 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008631 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010004 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008647 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011178 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010466 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007788 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009858 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010727 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011959 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012287 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007104 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008745 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008303 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009444 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013241 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197263
|
||
|
||
Printed all double excitations greater than 0.006594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1026 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8544 %
|
||
|
||
Double Excitation Contribution : 4.1456 %
|
||
|
||
||T1||/||T2|| : 4.8085
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.673001 |
|
||
| 7 2 | 1 1 | 17 | | 0.673001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070509 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040798 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070509 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195811
|
||
|
||
Printed all double excitations greater than 0.040721
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8376 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1874 %
|
||
|
||
Double Excitation Contribution : 8.8126 %
|
||
|
||
||T1||/||T2|| : 3.2167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.653477 |
|
||
| 7 2 | 2 1 | 18 | | 0.653285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063773 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063759 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.077066 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065410 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062515 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062531 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065432 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.077083 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.190984
|
||
|
||
Printed all double excitations greater than 0.059372
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.839265
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394252 10.728150
|
||
2 0.408093 11.104767
|
||
3 0.839338 22.839543
|
||
|
||
Converged root to diff. -0.000073 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.563138508079845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2828 %
|
||
|
||
Double Excitation Contribution : 2.7172 %
|
||
|
||
||T1||/||T2|| : 5.9835
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.674444 |
|
||
| 7 2 | 1 1 | 17 | | -0.674444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006687 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006687 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010092 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010462 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014790 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011688 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009961 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007106 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007810 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007806 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008209 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019024 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009976 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011957 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008302 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011047 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008193 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014790 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011688 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009961 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007106 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011957 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008302 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007810 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007806 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008209 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011047 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008193 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010092 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010462 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007417 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019024 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009976 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007048 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018691 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011087 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008202 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016737 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008202 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018691 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011087 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009827 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009695 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016737 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020091 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020091 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012889 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012889 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009134 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007048 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016737 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008202 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016737 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008202 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018691 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011087 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018691 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011087 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009827 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009695 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020091 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020091 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012889 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012889 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009134 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010092 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009862 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009447 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008646 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013237 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008629 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011168 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010462 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007786 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006992 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010724 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011957 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012278 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007102 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008741 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008302 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012324 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016783 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010000 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010092 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006992 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012324 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016783 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008629 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010000 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008646 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011168 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010462 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007786 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009862 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010724 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011957 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012278 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007102 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008741 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008302 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009447 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013237 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
Printed all single excitations greater than 0.197264
|
||
|
||
Printed all double excitations greater than 0.006594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1048 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8573 %
|
||
|
||
Double Excitation Contribution : 4.1427 %
|
||
|
||
||T1||/||T2|| : 4.8103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.673006 |
|
||
| 7 2 | 1 1 | 17 | | 0.673007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070444 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040779 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070444 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.195813
|
||
|
||
Printed all double excitations greater than 0.040707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2027 %
|
||
|
||
Double Excitation Contribution : 8.7973 %
|
||
|
||
||T1||/||T2|| : 3.2198
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 2 1 | 34 | | 0.653528 |
|
||
| 7 2 | 2 1 | 18 | | 0.653340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063732 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063718 |
|
||
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.076973 |
|
||
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065295 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062455 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062471 |
|
||
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065315 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.076990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.191000
|
||
|
||
Printed all double excitations greater than 0.059320
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396278 10.783274
|
||
2 0.410453 11.169002
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.410453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396269 10.783033
|
||
2 0.410443 11.168719
|
||
|
||
Converged root to diff. 0.000010 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -108.992033400375561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3033 %
|
||
|
||
Double Excitation Contribution : 2.6967 %
|
||
|
||
||T1||/||T2|| : 6.0068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.674376 |
|
||
| 7 2 | 1 1 | 17 | | -0.674376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006664 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006664 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010041 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011773 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010947 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007185 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007824 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007445 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019021 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010947 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010031 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011017 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008206 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011773 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010947 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007185 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007824 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011017 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008206 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010041 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007445 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019021 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010947 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010031 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007016 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018589 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008199 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016562 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008199 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018589 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009737 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009603 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008703 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016562 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010130 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010130 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019972 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007102 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019972 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007102 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012870 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012870 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007016 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016562 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008199 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016562 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008199 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018589 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018589 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009737 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009603 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008703 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019972 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007102 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010130 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010130 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019972 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007102 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012870 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012870 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010041 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010947 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009951 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009564 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008613 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013080 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008606 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007125 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010844 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007697 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010947 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007105 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010550 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012045 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007058 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008632 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011877 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016812 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009853 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010041 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010947 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007105 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011877 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016812 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008606 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009853 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008613 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010844 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007697 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010947 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009951 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010550 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012045 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007058 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008632 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009564 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013080 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.197285
|
||
|
||
Printed all double excitations greater than 0.006569
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9560 %
|
||
|
||
Double Excitation Contribution : 4.0440 %
|
||
|
||
||T1||/||T2|| : 4.8711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.673223 |
|
||
| 7 2 | 1 1 | 17 | | 0.673223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067962 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040343 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067962 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9586
|
||
|
||
Printed all single excitations greater than 0.195914
|
||
|
||
Printed all double excitations greater than 0.040220
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.396269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.396325 10.784543
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.006151592320478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3037 %
|
||
|
||
Double Excitation Contribution : 2.6963 %
|
||
|
||
||T1||/||T2|| : 6.0073
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.674375 |
|
||
| 7 2 | 1 1 | 17 | | -0.674375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006663 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006663 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010040 |
|
||
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 |
|
||
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014795 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011771 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 |
|
||
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010948 |
|
||
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007187 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007825 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007448 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019019 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 |
|
||
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010948 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010033 |
|
||
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 |
|
||
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 |
|
||
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011016 |
|
||
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008205 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014795 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011771 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 |
|
||
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010948 |
|
||
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007187 |
|
||
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 |
|
||
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007825 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 |
|
||
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011016 |
|
||
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008205 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010040 |
|
||
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 |
|
||
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007448 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019019 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 |
|
||
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010948 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010033 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007014 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018586 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008200 |
|
||
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016561 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008200 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018586 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 |
|
||
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009736 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009600 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008702 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016561 |
|
||
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010129 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010129 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019971 |
|
||
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007103 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019971 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007103 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012871 |
|
||
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012871 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009083 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007014 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 |
|
||
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016561 |
|
||
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008200 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016561 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008200 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018586 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 |
|
||
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018586 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009736 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009600 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008702 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019971 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007103 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010129 |
|
||
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010129 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019971 |
|
||
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007103 |
|
||
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012871 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012871 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009083 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010040 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 |
|
||
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010948 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009953 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009562 |
|
||
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013073 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008604 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007124 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010838 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007696 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010948 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007108 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010549 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012039 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007057 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008628 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011869 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016810 |
|
||
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009847 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010040 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010948 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007108 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011869 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016810 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008604 |
|
||
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009847 |
|
||
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010838 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007696 |
|
||
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010948 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009953 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010549 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012039 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007057 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008628 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009562 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013073 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.197285
|
||
|
||
Printed all double excitations greater than 0.006568
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51912
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.842540
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3579348167 9.7399018200
|
||
2 0.3870185128 10.5313094487
|
||
3 0.7913225959 21.5329831909
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -109.044541466418522
|
||
@@ 8 2 -109.015457770322698
|
||
@@ 8 3 -108.611153687249100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1228 % / 0.5876 %
|
||
|
||
||T1||/||T2|| : 11.8225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.675505 |
|
||
| 7 2 | 1 1 | 17 | | 0.675505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003378 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003378 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003372 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005648 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004125 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005416 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004381 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007848 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007266 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004173 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005648 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004125 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005416 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004381 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003372 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006254 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007848 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003695 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007266 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005475 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004173 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003885 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003611 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009527 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005641 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003531 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004546 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004371 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003960 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004473 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005118 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004732 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004259 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008257 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008535 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004470 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004040 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005139 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004686 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011090 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004811 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004080 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009784 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003507 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006372 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004246 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003885 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003611 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008257 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004473 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009527 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005641 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003960 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005118 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004732 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003531 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004259 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004546 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004371 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009784 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003507 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004040 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005139 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004686 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011090 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004811 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004080 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006372 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008535 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004470 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004246 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004433 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005176 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003840 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003538 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004379 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006296 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004121 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003558 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004975 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003385 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005176 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003795 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005073 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006037 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003922 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006136 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003480 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004390 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004133 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008630 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006114 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004433 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005176 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003840 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005475 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008630 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006114 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004121 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004975 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003385 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005176 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003795 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003538 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005073 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006037 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003922 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006136 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003480 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004390 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004133 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006254 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003695 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004379 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006296 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.199288
|
||
|
||
|
||
Printed all double excitations greater than 0.003371
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7706 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1525 % / 1.0769 %
|
||
|
||
||T1||/||T2|| : 8.9632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.678977 |
|
||
| 7 2 | 1 1 | 17 | | -0.678977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036185 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198767
|
||
|
||
|
||
Printed all double excitations greater than 0.022176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.7382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8686 % / 94.3933 %
|
||
|
||
||T1||/||T2|| : 0.2230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.140604 |
|
||
| 6 3 | 2 1 | 34 | | -0.052057 |
|
||
| 7 2 | 2 1 | 18 | | -0.052071 |
|
||
| 8 1 | 1 2 | 9 | | 0.136219 |
|
||
| 8 1 | 2 2 | 10 | | 0.045882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643725 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643726 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.043535
|
||
|
||
|
||
Printed all double excitations greater than 0.195204
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.791323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358152 9.745811
|
||
2 0.387330 10.539789
|
||
3 0.792804 21.573286
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.792804
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.358147 9.745668
|
||
2 0.387323 10.539604
|
||
3 0.792762 21.572146
|
||
|
||
Converged root to diff. 0.000042 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -108.609714493667155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2907 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1225 % / 0.5868 %
|
||
|
||
||T1||/||T2|| : 11.8313
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.675486 |
|
||
| 7 2 | 1 1 | 17 | | 0.675486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003375 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003375 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005651 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004127 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005411 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004379 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007842 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007264 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004176 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005651 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004127 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005411 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004379 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006230 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007842 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003691 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007264 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005464 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004176 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003884 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003609 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009519 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005640 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003530 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004545 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004365 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003959 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004469 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005112 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004726 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004256 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008246 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008523 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004466 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004038 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005136 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004674 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011079 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004807 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004076 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009776 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003505 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006370 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004242 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003884 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003609 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008246 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004469 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009519 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005640 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003959 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005112 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004726 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003530 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004256 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004545 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004365 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009776 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003505 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004038 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005136 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004674 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011079 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004807 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004076 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006370 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008523 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004466 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004242 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004429 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005172 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003839 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003543 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004381 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006280 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004117 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003555 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004960 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003382 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005170 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003791 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005066 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006033 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003911 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006124 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004380 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004132 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008603 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006115 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004429 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005172 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003839 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005464 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008603 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006115 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004117 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004960 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003382 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005170 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003791 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003543 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005066 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006033 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003911 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006124 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004380 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004132 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006230 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003691 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004381 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006280 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.199289
|
||
|
||
|
||
Printed all double excitations greater than 0.003369
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7752 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1522 % / 1.0726 %
|
||
|
||
||T1||/||T2|| : 8.9802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.678973 |
|
||
| 7 2 | 1 1 | 17 | | -0.678973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035993 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.198771
|
||
|
||
|
||
Printed all double excitations greater than 0.022134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.8181 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8652 % / 94.3167 %
|
||
|
||
||T1||/||T2|| : 0.2250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 1 | 49 | | -0.141746 |
|
||
| 6 3 | 2 1 | 34 | | -0.053569 |
|
||
| 7 2 | 2 1 | 18 | | -0.053568 |
|
||
| 8 1 | 1 2 | 9 | | 0.136658 |
|
||
| 8 1 | 2 2 | 10 | | 0.045905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643391 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9352
|
||
|
||
|
||
Printed all single excitations greater than 0.043900
|
||
|
||
|
||
Printed all double excitations greater than 0.195122
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.387323
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359604 9.785311
|
||
2 0.389416 10.596546
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.389416
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359598 9.785161
|
||
2 0.389409 10.596355
|
||
|
||
Converged root to diff. 0.000007 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -109.013067407252592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7852 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.675361 |
|
||
| 7 2 | 1 1 | 17 | | 0.675361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1499 % / 1.0438 %
|
||
|
||
||T1||/||T2|| : 9.0977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.678951 |
|
||
| 7 2 | 1 1 | 17 | | -0.678951 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034746 |
|
||
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.198803
|
||
|
||
|
||
Printed all double excitations greater than 0.021852
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.359598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.359676 9.787275
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -109.042800533024831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2987 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1206 % / 0.5807 %
|
||
|
||
||T1||/||T2|| : 11.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 33 | | 0.675361 |
|
||
| 7 2 | 1 1 | 17 | | 0.675361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 |
|
||
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 |
|
||
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 |
|
||
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 |
|
||
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
|
||
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 |
|
||
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 |
|
||
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 |
|
||
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 |
|
||
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 |
|
||
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 |
|
||
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 |
|
||
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 |
|
||
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 |
|
||
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 |
|
||
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 |
|
||
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 |
|
||
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 |
|
||
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 |
|
||
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 |
|
||
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 |
|
||
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 |
|
||
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 |
|
||
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 |
|
||
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 |
|
||
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 |
|
||
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 |
|
||
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 |
|
||
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 |
|
||
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 |
|
||
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 |
|
||
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 |
|
||
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 |
|
||
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 |
|
||
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 |
|
||
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 |
|
||
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 |
|
||
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 |
|
||
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 |
|
||
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 |
|
||
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 |
|
||
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 |
|
||
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 |
|
||
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 |
|
||
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 |
|
||
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 |
|
||
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 |
|
||
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 |
|
||
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 |
|
||
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 |
|
||
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 |
|
||
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 |
|
||
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 |
|
||
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 |
|
||
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 |
|
||
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 |
|
||
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 |
|
||
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 |
|
||
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 |
|
||
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 |
|
||
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 |
|
||
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 |
|
||
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 |
|
||
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 |
|
||
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 |
|
||
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 |
|
||
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 |
|
||
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 |
|
||
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 |
|
||
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 |
|
||
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 |
|
||
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 |
|
||
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 |
|
||
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 |
|
||
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 |
|
||
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 |
|
||
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 |
|
||
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 |
|
||
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 |
|
||
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 |
|
||
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 |
|
||
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 |
|
||
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 |
|
||
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 |
|
||
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 |
|
||
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 |
|
||
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 |
|
||
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 |
|
||
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 |
|
||
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 |
|
||
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 |
|
||
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 |
|
||
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 |
|
||
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 |
|
||
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 |
|
||
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 |
|
||
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 |
|
||
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 |
|
||
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 |
|
||
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 |
|
||
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 |
|
||
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 |
|
||
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 |
|
||
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 |
|
||
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 |
|
||
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 |
|
||
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 |
|
||
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 |
|
||
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 |
|
||
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 |
|
||
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 |
|
||
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 |
|
||
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 |
|
||
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 |
|
||
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 |
|
||
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 |
|
||
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 |
|
||
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 |
|
||
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 |
|
||
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
|
||
Printed all single excitations greater than 0.199297
|
||
|
||
|
||
Printed all double excitations greater than 0.003350
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total MP2 energy: -109.3856317591
|
||
Total CC2 energy: -109.3914766058
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5883373 | 16.00947 | 129125.121 | 94.63 |
|
||
| ^1Ag | 2 | 0.6830033 | 18.58546 | 149901.892 | 96.02 |
|
||
| ^1Ag | 3 | 0.7046510 | 19.17453 | 154653.015 | 97.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5490044 | 14.93917 | 120492.537 | 98.43 |
|
||
| ^3Ag | 2 | 0.6624858 | 18.02716 | 145398.834 | 98.70 |
|
||
| ^3Ag | 3 | 0.6841693 | 18.61719 | 150157.802 | 98.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 |
|
||
| ^1B3u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 |
|
||
| ^1B3u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 |
|
||
| ^3B3u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 |
|
||
| ^3B3u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 |
|
||
| ^1B2u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 |
|
||
| ^1B2u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 |
|
||
| ^3B2u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 |
|
||
| ^3B2u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.7046511 | 19.17453 | 154653.049 | 96.85 |
|
||
| ^1B1g | 2 | 0.7095888 | 19.30889 | 155736.732 | 97.02 |
|
||
| ^1B1g | 3 | 0.9713353 | 26.43138 | 213183.458 | 95.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6973765 | 18.97658 | 153056.459 | 99.10 |
|
||
| ^3B1g | 2 | 0.7101903 | 19.32526 | 155868.749 | 99.01 |
|
||
| ^3B1g | 3 | 0.9643398 | 26.24102 | 211648.114 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4293855 | 11.68417 | 94239.219 | 97.75 |
|
||
| ^1B1u | 2 | 0.5842579 | 15.89847 | 128229.793 | 96.35 |
|
||
| ^1B1u | 3 | 0.6072138 | 16.52313 | 133268.015 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3333398 | 9.07064 | 73159.638 | 99.50 |
|
||
| ^3B1u | 2 | 0.3736918 | 10.16867 | 82015.870 | 99.47 |
|
||
| ^3B1u | 3 | 0.5781123 | 15.73124 | 126880.979 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 |
|
||
| ^1B2g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 |
|
||
| ^1B2g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 |
|
||
| ^3B2g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 |
|
||
| ^3B2g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 |
|
||
| ^1B3g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 |
|
||
| ^1B3g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 |
|
||
| ^3B3g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 |
|
||
| ^3B3g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.4103561 | 11.16636 | 90062.744 | 98.08 |
|
||
| ^1Au | 2 | 0.4293855 | 11.68417 | 94239.218 | 97.75 |
|
||
| ^1Au | 3 | 0.8628380 | 23.47902 | 189371.042 | 96.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3736915 | 10.16866 | 82015.806 | 99.47 |
|
||
| ^3Au | 2 | 0.4096594 | 11.14740 | 89909.854 | 99.30 |
|
||
| ^3Au | 3 | 0.8540874 | 23.24090 | 187450.520 | 98.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8031392583
|
||
2 ^1Ag -108.7084733258
|
||
3 ^1Ag -108.6868256171
|
||
1 ^3Ag -108.8424722070
|
||
2 ^3Ag -108.7289907681
|
||
3 ^3Ag -108.7073073144
|
||
1 ^1B3u -108.8649998203
|
||
2 ^1B3u -108.7592614016
|
||
3 ^1B3u -108.7436009620
|
||
1 ^3B3u -108.9591861281
|
||
2 ^3B3u -108.7771916343
|
||
3 ^3B3u -108.7477407302
|
||
1 ^1B2u -108.8649998203
|
||
2 ^1B2u -108.7592614016
|
||
3 ^1B2u -108.7436009620
|
||
1 ^3B2u -108.9591861281
|
||
2 ^3B2u -108.7771916343
|
||
3 ^3B2u -108.7477407302
|
||
1 ^1B1g -108.6868254582
|
||
2 ^1B1g -108.6818878373
|
||
3 ^1B1g -108.4201412923
|
||
1 ^3B1g -108.6941000595
|
||
2 ^3B1g -108.6812863238
|
||
3 ^3B1g -108.4271368356
|
||
1 ^1B1u -108.9620911264
|
||
2 ^1B1u -108.8072186759
|
||
3 ^1B1u -108.7842628455
|
||
1 ^3B1u -109.0581367660
|
||
2 ^3B1u -109.0177848029
|
||
3 ^3B1u -108.8133643241
|
||
1 ^1B2g -109.0208840216
|
||
2 ^1B2g -108.7046803217
|
||
3 ^1B2g -108.6484205194
|
||
1 ^3B2g -109.0684100341
|
||
2 ^3B2g -108.7149063898
|
||
3 ^3B2g -108.6544572382
|
||
1 ^1B3g -109.0208840216
|
||
2 ^1B3g -108.7046803217
|
||
3 ^1B3g -108.6484205194
|
||
1 ^3B3g -109.0684100341
|
||
2 ^3B3g -108.7149063898
|
||
3 ^3B3g -108.6544572382
|
||
1 ^1Au -108.9811205444
|
||
2 ^1Au -108.9620911305
|
||
3 ^1Au -108.5286386425
|
||
1 ^3Au -109.0177850933
|
||
2 ^3Au -108.9818171629
|
||
3 ^3Au -108.5373891848
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total RSTAR energy: -109.3914766058
|
||
Total CCSD energy: -109.3826116610
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5948875 | 16.18771 | 130562.712 | 94.01 |
|
||
| ^1Ag | 2 | 0.6797777 | 18.49769 | 149193.965 | 94.17 |
|
||
| ^1Ag | 3 | 0.6919425 | 18.82871 | 151863.819 | 95.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5529724 | 15.04714 | 121363.412 | 98.51 |
|
||
| ^3Ag | 2 | 0.6623093 | 18.02235 | 145360.087 | 98.48 |
|
||
| ^3Ag | 3 | 0.6756119 | 18.38434 | 148279.672 | 98.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 |
|
||
| ^1B3u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 |
|
||
| ^1B3u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 |
|
||
| ^3B3u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 |
|
||
| ^3B3u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 |
|
||
| ^1B2u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 |
|
||
| ^1B2u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 |
|
||
| ^3B2u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 |
|
||
| ^3B2u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6919425 | 18.82871 | 151863.821 | 95.13 |
|
||
| ^1B1g | 2 | 0.6976053 | 18.98281 | 153106.669 | 95.69 |
|
||
| ^1B1g | 3 | 0.8523106 | 23.19255 | 187060.561 | 5.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6858139 | 18.66194 | 150518.745 | 98.77 |
|
||
| ^3B1g | 2 | 0.6975739 | 18.98195 | 153099.783 | 98.58 |
|
||
| ^3B1g | 3 | 0.8354490 | 22.73372 | 183359.868 | 1.08 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4154138 | 11.30398 | 91172.794 | 96.47 |
|
||
| ^1B1u | 2 | 0.5830130 | 15.86459 | 127956.566 | 95.54 |
|
||
| ^1B1u | 3 | 0.6169213 | 16.78728 | 135398.572 | 94.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3165534 | 8.61386 | 69475.445 | 99.41 |
|
||
| ^3B1u | 2 | 0.3609326 | 9.82148 | 79215.545 | 99.37 |
|
||
| ^3B1u | 3 | 0.5826289 | 15.85414 | 127872.254 | 98.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 |
|
||
| ^1B2g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 |
|
||
| ^1B2g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 |
|
||
| ^3B2g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 |
|
||
| ^3B2g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 |
|
||
| ^1B3g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 |
|
||
| ^1B3g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 |
|
||
| ^3B3g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 |
|
||
| ^3B3g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3999285 | 10.88261 | 87774.166 | 97.49 |
|
||
| ^1Au | 2 | 0.4154141 | 11.30399 | 91172.848 | 96.47 |
|
||
| ^1Au | 3 | 0.8511926 | 23.16213 | 186815.177 | 93.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3609327 | 9.82148 | 79215.561 | 99.37 |
|
||
| ^3Au | 2 | 0.3943079 | 10.72966 | 86540.581 | 98.99 |
|
||
| ^3Au | 3 | 0.8425404 | 22.92669 | 184916.251 | 98.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.7877241668
|
||
2 ^1Ag -108.7028339324
|
||
3 ^1Ag -108.6906691835
|
||
1 ^3Ag -108.8296392635
|
||
2 ^3Ag -108.7203023648
|
||
3 ^3Ag -108.7069997579
|
||
1 ^1B3u -108.8673704323
|
||
2 ^1B3u -108.7483259870
|
||
3 ^1B3u -108.7407109010
|
||
1 ^3B3u -108.9552960565
|
||
2 ^3B3u -108.7698751477
|
||
3 ^3B3u -108.7443355392
|
||
1 ^1B2u -108.8673704323
|
||
2 ^1B2u -108.7483259870
|
||
3 ^1B2u -108.7407109010
|
||
1 ^3B2u -108.9552960565
|
||
2 ^3B2u -108.7698751477
|
||
3 ^3B2u -108.7443355392
|
||
1 ^1B1g -108.6906691733
|
||
2 ^1B1g -108.6850063421
|
||
3 ^1B1g -108.5303010233
|
||
1 ^3B1g -108.6967977925
|
||
2 ^3B1g -108.6850377141
|
||
3 ^3B1g -108.5471626216
|
||
1 ^1B1u -108.9671978438
|
||
2 ^1B1u -108.7995986421
|
||
3 ^1B1u -108.7656903666
|
||
1 ^3B1u -109.0660582381
|
||
2 ^3B1u -109.0216790775
|
||
3 ^3B1u -108.7999827962
|
||
1 ^1B2g -109.0131859130
|
||
2 ^1B2g -108.7033509458
|
||
3 ^1B2g -108.6371834767
|
||
1 ^3B2g -109.0626016693
|
||
2 ^3B2g -108.7129884563
|
||
3 ^3B2g -108.6490085569
|
||
1 ^1B3g -109.0131859130
|
||
2 ^1B3g -108.7033509458
|
||
3 ^1B3g -108.6371834767
|
||
1 ^3B3g -109.0626016693
|
||
2 ^3B3g -108.7129884563
|
||
3 ^3B3g -108.6490085569
|
||
1 ^1Au -108.9826831314
|
||
2 ^1Au -108.9671975937
|
||
3 ^1Au -108.5314190782
|
||
1 ^3Au -109.0216790031
|
||
2 ^3Au -108.9883037559
|
||
3 ^3Au -108.5400712202
|
||
|
||
|
||
Total SCF energy: -108.9946035315
|
||
Total RSTAR energy: -109.3826116610
|
||
Total CC3 energy: -109.4024762831
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5896328 | 16.04472 | 129409.431 | 92.03 |
|
||
| ^1Ag | 2 | 0.6729706 | 18.31246 | 147699.965 | 91.23 |
|
||
| ^1Ag | 3 | 0.6822045 | 18.56373 | 149726.577 | 94.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.5485531 | 14.92689 | 120393.499 | 98.09 |
|
||
| ^3Ag | 2 | 0.6579411 | 17.90349 | 144401.376 | 98.06 |
|
||
| ^3Ag | 3 | 0.6675467 | 18.16487 | 146509.554 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 |
|
||
| ^1B3u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 |
|
||
| ^1B3u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 |
|
||
| ^3B3u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 |
|
||
| ^3B3u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 |
|
||
| ^1B2u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 |
|
||
| ^1B2u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 |
|
||
| ^3B2u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 |
|
||
| ^3B2u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.6822010 | 18.56363 | 149725.812 | 93.51 |
|
||
| ^1B1g | 2 | 0.6875457 | 18.70907 | 150898.841 | 94.16 |
|
||
| ^1B1g | 3 | 0.7403424 | 20.14574 | 162486.380 | 1.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.6763703 | 18.40497 | 148446.117 | 98.17 |
|
||
| ^3B1g | 2 | 0.6876809 | 18.71275 | 150928.519 | 97.98 |
|
||
| ^3B1g | 3 | 0.7156027 | 19.47254 | 157056.632 | 0.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.4104420 | 11.16870 | 90081.615 | 95.96 |
|
||
| ^1B1u | 2 | 0.5679557 | 15.45486 | 124651.876 | 94.98 |
|
||
| ^1B1u | 3 | 0.6078897 | 16.54152 | 133416.367 | 92.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.3171979 | 8.63139 | 69616.886 | 99.34 |
|
||
| ^3B1u | 2 | 0.3596861 | 9.78756 | 78941.973 | 99.30 |
|
||
| ^3B1u | 3 | 0.5776004 | 15.71731 | 126768.630 | 98.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 |
|
||
| ^1B2g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 |
|
||
| ^1B2g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 |
|
||
| ^3B2g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 |
|
||
| ^3B2g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 |
|
||
| ^1B3g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 |
|
||
| ^1B3g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 |
|
||
| ^3B3g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 |
|
||
| ^3B3g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.3963247 | 10.78454 | 86983.215 | 97.30 |
|
||
| ^1Au | 2 | 0.4104429 | 11.16872 | 90081.800 | 95.96 |
|
||
| ^1Au | 3 | 0.8393378 | 22.83954 | 184213.347 | 91.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.3596758 | 9.78728 | 78939.702 | 99.30 |
|
||
| ^3Au | 2 | 0.3894089 | 10.59635 | 85465.369 | 98.81 |
|
||
| ^3Au | 3 | 0.7927618 | 21.57215 | 173991.100 | 4.82 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -108.8128435266
|
||
2 ^1Ag -108.7295057194
|
||
3 ^1Ag -108.7202717951
|
||
1 ^3Ag -108.8539231334
|
||
2 ^3Ag -108.7445351961
|
||
3 ^3Ag -108.7349296315
|
||
1 ^1B3u -108.8947996548
|
||
2 ^1B3u -108.7765403644
|
||
3 ^1B3u -108.7674410188
|
||
1 ^3B3u -108.9767102082
|
||
2 ^3B3u -108.7968307956
|
||
3 ^3B3u -108.7711353527
|
||
1 ^1B2u -108.8947996548
|
||
2 ^1B2u -108.7765403644
|
||
3 ^1B2u -108.7674410188
|
||
1 ^3B2u -108.9767102082
|
||
2 ^3B2u -108.7968307956
|
||
3 ^3B2u -108.7711353527
|
||
1 ^1B1g -108.7202752799
|
||
2 ^1B1g -108.7149305672
|
||
3 ^1B1g -108.6621338537
|
||
1 ^3B1g -108.7261060004
|
||
2 ^3B1g -108.7147953457
|
||
3 ^3B1g -108.6868736070
|
||
1 ^1B1u -108.9920342419
|
||
2 ^1B1u -108.8345205398
|
||
3 ^1B1u -108.7945865793
|
||
1 ^3B1u -109.0852784077
|
||
2 ^3B1u -109.0427901856
|
||
3 ^3B1u -108.8248758982
|
||
1 ^1B2g -109.0352744943
|
||
2 ^1B2g -108.7341208137
|
||
3 ^1B2g -108.6610074970
|
||
1 ^3B2g -109.0843005744
|
||
2 ^3B2g -108.7427663926
|
||
3 ^3B2g -108.6735799202
|
||
1 ^1B3g -109.0352744943
|
||
2 ^1B3g -108.7341208137
|
||
3 ^1B3g -108.6610074970
|
||
1 ^3B3g -109.0843005744
|
||
2 ^3B3g -108.7427663926
|
||
3 ^3B3g -108.6735799202
|
||
1 ^1Au -109.0061515923
|
||
2 ^1Au -108.9920334004
|
||
3 ^1Au -108.5631385081
|
||
1 ^3Au -109.0428005330
|
||
2 ^3Au -109.0130674073
|
||
3 ^3Au -108.6097144937
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 42483.778 10664.793
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 10:43:10 2020
|
||
Host name : nazare121
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 48 minutes 9 seconds
|
||
Total wall time used in DALTON: 2 hours 57 minutes 46 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 10:43:10 2020
|
||
Host name : nazare121
|