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BSE-PES/Data/diatomics/N2/QZ/n2_n2-20.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** 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 07:45:26 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*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 3.88 seconds
Total CPU time used in HERMIT: 4.25 seconds
Total wall time used in HERMIT: 1.19 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 07:45:28 2020
Host name : nazare116
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
-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 0.26 seconds
WALL time used in FORMSUP is 0.26 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 : 0.635 0.357
.-----------------------------------.
| --- 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 07:45:28 2020
Host name : nazare116
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 : 0.66 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Fri Jan 24 07:45:28 2020
Host name : nazare116
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.4610438435330053
Iter. 1: Coupled cluster CC2 energy : -109.4607646244872683
Iter. 2: Coupled cluster CC2 energy : -109.4665498321787993
Iter. 3: Coupled cluster CC2 energy : -109.4674965349608726
Iter. 4: Coupled cluster CC2 energy : -109.4674138770195384
Iter. 5: Coupled cluster CC2 energy : -109.4674102846696115
Iter. 6: Coupled cluster CC2 energy : -109.4674130208116907
Iter. 7: Coupled cluster CC2 energy : -109.4674129218581839
Iter. 8: Coupled cluster CC2 energy : -109.4674128547983116
Iter. 9: Coupled cluster CC2 energy : -109.4674128493270047
CC2 energy converged to within 0.10D-07 is -109.467412849327
Final 2-norm of the CC vector function: 5.37206290D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total MP2 energy: -109.4610438435
Total CC2 energy: -109.4674128493
+--------------------------------------------+
! 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: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5890754176 16.0295575159
2 0.6837400146 18.6055122370
3 0.7054424439 19.1960653785
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.878337431767491
@@ 1 2 -108.783672834725593
@@ 1 3 -108.761970405444302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6086 %
Double Excitation Contribution : 5.3914 %
||T1||/||T2|| : 4.1890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957202 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.049299 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.096039 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.046774 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.096039 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.046774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194534
Printed all double excitations greater than 0.046439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0183 %
Double Excitation Contribution : 3.9817 %
||T1||/||T2|| : 4.9107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.772695 |
| 2 2 | 1 1 | 82 | | -0.332236 |
| 3 3 | 1 1 | 97 | | -0.332236 |
| 5 5 | 1 2 | 140 | | 0.354474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050265 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | -0.041161 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.066062 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.066062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195978
Printed all double excitations greater than 0.039909
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2642 %
Double Excitation Contribution : 2.7358 %
||T1||/||T2|| : 5.9625
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 | 82 | | 0.694070 |
| 3 3 | 1 1 | 97 | | -0.694070 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041667 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041667 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.038100 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.038100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033081
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5499475951 14.9648353050
2 0.6631731803 18.0458602074
3 0.6849424202 18.6382313591
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.917465254249151
@@ 1 2 -108.804239669008112
@@ 1 3 -108.782470429079567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4284 %
Double Excitation Contribution (+/-): 0.5415 % / 1.0301 %
||T1||/||T2|| : 7.9139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.964068 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.032277 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.032277 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044023 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198422
Printed all double excitations greater than 0.025073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6895 %
Double Excitation Contribution (+/-): 0.3985 % / 0.9120 %
||T1||/||T2|| : 8.6780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.800988 |
| 5 5 | 1 2 | 140 | | -0.539739 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030429 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9079 %
Double Excitation Contribution (+/-): 0.4009 % / 0.6912 %
||T1||/||T2|| : 9.5167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.308880 |
| 2 2 | 1 1 | 82 | | 0.644793 |
| 3 3 | 1 1 | 97 | | 0.644793 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.027106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020901
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5245093830 14.2726263433
2 0.6328935208 17.2219087572
3 0.6487436387 17.6532124059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.942903466300436
@@ 2 2 -108.834519328575141
@@ 2 3 -108.818669210647201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2660 %
Double Excitation Contribution : 6.7340 %
||T1||/||T2|| : 3.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.941217 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.136703 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.055236 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.108619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4390
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 | 46 | | 0.319587 |
| 2 1 | 1 3 | 31 | | 0.915888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.084962 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5557 %
Double Excitation Contribution : 3.4443 %
||T1||/||T2|| : 5.2947
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 | 46 | | 0.925102 |
| 2 1 | 1 3 | 31 | | -0.299116 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064993 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.048548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4310094406 11.7283634867
2 0.6150982413 16.7376745709
3 0.6445644420 17.5394906796
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.036403408712246
@@ 2 2 -108.852314608026333
@@ 2 3 -108.822848407316357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5639 %
Double Excitation Contribution (+/-): 0.3715 % / 1.0646 %
||T1||/||T2|| : 8.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.955369 |
| 6 5 | 2 2 | 98 | | 0.249002 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035236 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.035164 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.048284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6300 %
Double Excitation Contribution (+/-): 0.4584 % / 0.9116 %
||T1||/||T2|| : 8.4849
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 | 46 | | 0.625534 |
| 2 1 | 1 3 | 31 | | 0.752618 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.032846 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.025240 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.036076 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.034930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6266 %
Double Excitation Contribution (+/-): 0.3751 % / 0.9983 %
||T1||/||T2|| : 8.4743
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 | 46 | | 0.745391 |
| 2 1 | 1 3 | 31 | | -0.635182 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028063 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.029725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5245093830 14.2726263433
2 0.6328935208 17.2219087572
3 0.6487436387 17.6532124059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.942903466300450
@@ 3 2 -108.834519328575183
@@ 3 3 -108.818669210647201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2660 %
Double Excitation Contribution : 6.7340 %
||T1||/||T2|| : 3.7216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.941217 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.108619 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.136703 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.055236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.051900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1701 %
Double Excitation Contribution : 4.8299 %
||T1||/||T2|| : 4.4390
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 | 54 | | 0.319587 |
| 3 1 | 1 3 | 31 | | 0.915888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.059566 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086453 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.084962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195110
Printed all double excitations greater than 0.043954
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5557 %
Double Excitation Contribution : 3.4443 %
||T1||/||T2|| : 5.2947
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 | 54 | | 0.925102 |
| 3 1 | 1 3 | 31 | | -0.299116 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.048548 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196526
Printed all double excitations greater than 0.037118
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4310094406 11.7283634867
2 0.6150982413 16.7376745709
3 0.6445644420 17.5394906796
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.036403408712260
@@ 3 2 -108.852314608026361
@@ 3 3 -108.822848407316371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5639 %
Double Excitation Contribution (+/-): 0.3715 % / 1.0646 %
||T1||/||T2|| : 8.2844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.955369 |
| 7 5 | 2 2 | 98 | | 0.249002 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.048284 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035236 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.035164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6300 %
Double Excitation Contribution (+/-): 0.4584 % / 0.9116 %
||T1||/||T2|| : 8.4849
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 | 54 | | 0.625534 |
| 3 1 | 1 3 | 31 | | 0.752618 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.032846 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.025240 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.034930 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.036076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6266 %
Double Excitation Contribution (+/-): 0.3751 % / 0.9983 %
||T1||/||T2|| : 8.4743
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 | 54 | | 0.745391 |
| 3 1 | 1 3 | 31 | | -0.635182 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.029725 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023438
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7054426914 19.1960721137
2 0.7103709713 19.3301774319
3 0.9723685752 26.4594948926
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.761970157928801
@@ 4 2 -108.757041878019479
@@ 4 3 -108.495044274158289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8433 %
Double Excitation Contribution : 3.1567 %
||T1||/||T2|| : 5.5389
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 | 40 | | 0.692566 |
| 3 2 | 1 1 | 25 | | 0.692566 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042440 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040717 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040717 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0131 %
Double Excitation Contribution : 2.9869 %
||T1||/||T2|| : 5.6991
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 | 40 | | 0.693238 |
| 3 2 | 1 1 | 25 | | -0.693238 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037803 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037803 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037803 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196990
Printed all double excitations greater than 0.034565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0756 %
Double Excitation Contribution : 4.9244 %
||T1||/||T2|| : 4.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.973904 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.045954 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.049690 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.086029 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.086029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195013
Printed all double excitations greater than 0.044382
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6981610737 18.9979292160
2 0.7109694713 19.3464634455
3 0.9653741979 26.2691682042
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.769251775659413
@@ 4 2 -108.756443378011028
@@ 4 3 -108.502038651472731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0999 %
Double Excitation Contribution (+/-): 0.2261 % / 0.6741 %
||T1||/||T2|| : 10.4927
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 | 40 | | 0.699623 |
| 3 2 | 1 1 | 25 | | 0.699623 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003937 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003937 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006151 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.003795 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004800 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006685 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.004724 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.003962 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004842 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.009706 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004965 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008780 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004800 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006685 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.003962 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.004724 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006151 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.003795 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004509 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007789 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009055 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007789 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004509 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006659 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009892 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004842 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.009706 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008780 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004965 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006659 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009892 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008950 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.013130 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009128 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009975 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007593 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008780 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008881 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011897 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004309 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004729 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004509 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.008079 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004671 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004147 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017315 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.005246 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008489 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004061 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.003918 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005156 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006734 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004437 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016445 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010641 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009058 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016445 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009058 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008881 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011897 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004309 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004729 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004509 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.008079 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004671 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004147 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004061 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.003918 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005156 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006734 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004437 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017315 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.005246 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008489 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.008950 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.013130 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009128 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009975 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007593 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008780 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010641 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.004881 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008942 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004232 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.004881 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008942 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004232 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.003854 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008383 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.003931 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010871 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004639 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004350 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.013258 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005345 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004030 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004895 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010871 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004639 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.003854 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.003931 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.008383 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.013258 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005345 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004895 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004030 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.003795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0060 %
Double Excitation Contribution (+/-): 0.2360 % / 0.7580 %
||T1||/||T2|| : 9.9802
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 | 40 | | 0.700377 |
| 3 2 | 1 1 | 25 | | -0.700377 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019986 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4506 %
Double Excitation Contribution (+/-): 0.4615 % / 1.0879 %
||T1||/||T2|| : 7.9713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.988820 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.031973 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.031973 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.042949 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.042949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024895
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4292473911 11.6804156794
2 0.5846440260 15.9089732180
3 0.6078280615 16.5398429141
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.038165458261389
@@ 5 2 -108.882768823311906
@@ 5 3 -108.859584787861479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7418 %
Double Excitation Contribution : 2.2582 %
||T1||/||T2|| : 6.5790
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 | 85 | | -0.678995 |
| 7 3 | 1 1 | 101 | | 0.678995 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032584 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3648 %
Double Excitation Contribution : 3.6352 %
||T1||/||T2|| : 5.1487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.331376 |
| 5 1 | 1 3 | 57 | | 0.590971 |
| 6 2 | 1 1 | 85 | | 0.490465 |
| 7 3 | 1 1 | 101 | | 0.490465 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.039721 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.041208 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.041208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7605 %
Double Excitation Contribution : 5.2395 %
||T1||/||T2|| : 4.2528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.317234 |
| 5 1 | 1 3 | 57 | | 0.720491 |
| 6 2 | 1 1 | 85 | | -0.384521 |
| 7 3 | 1 1 | 101 | | -0.384521 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.084115 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.049561 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.084115 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.049561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045780
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3329655752 9.0604541963
2 0.3733967016 10.1606411107
3 0.5790790048 15.7575412885
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.134447274095749
@@ 5 2 -109.094016147700700
@@ 5 3 -108.888333844490120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5011 %
Double Excitation Contribution (+/-): 0.1565 % / 0.3424 %
||T1||/||T2|| : 14.1224
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 | 85 | | 0.668322 |
| 6 2 | 2 1 | 86 | | 0.211523 |
| 7 3 | 1 1 | 101 | | 0.668322 |
| 7 3 | 2 1 | 102 | | 0.211523 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.002856 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003270 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.002856 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003270 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002882 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007133 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008543 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003256 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006469 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003056 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002895 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003848 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003153 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002927 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003280 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010467 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004969 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.002954 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003153 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.002927 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003056 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003848 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003280 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004969 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003587 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003133 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008543 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008540 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003256 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003141 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006469 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005623 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010467 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.002882 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007133 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006127 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002895 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005450 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.002954 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003238 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003121 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002989 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003121 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002989 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003566 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007391 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004515 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003317 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007391 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004515 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003317 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005369 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003146 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004151 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003229 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003005 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003260 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003102 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005369 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003146 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003842 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003756 |
| 6 1 1 2 | 10 7 3 1 | 42 52 | (+) 34246 | 0.002831 |
| 6 1 1 2 | 13 7 3 1 | 45 52 | (+) 34249 | 0.002900 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004327 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.006933 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003024 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007282 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005211 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003650 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.002959 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007282 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005211 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003114 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003566 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007391 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.004515 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003317 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007391 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004515 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003317 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004151 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003229 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003005 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003260 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003102 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005369 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003146 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005369 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003146 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007282 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005211 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003756 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 |
| 7 1 1 3 | 10 7 2 1 | 26 60 | (+) 47910 | 0.002831 |
| 7 1 1 3 | 13 7 2 1 | 29 60 | (+) 47913 | 0.002900 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003650 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.002959 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.003842 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004327 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006933 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003024 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007282 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005211 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003114 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003153 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003153 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008540 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003141 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005623 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006127 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005450 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003587 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003238 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.002825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4721 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3987 %
||T1||/||T2|| : 13.7269
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 | 85 | | 0.674977 |
| 7 3 | 1 1 | 101 | | -0.674977 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003092 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003193 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003092 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003193 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.002990 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007312 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.010314 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003349 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006572 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003875 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007320 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003146 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006284 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | 0.003029 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003557 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004184 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003731 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003332 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003850 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003245 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.002971 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003723 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010812 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003147 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004466 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.002930 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003173 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003245 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | -0.002971 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003875 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003557 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003723 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003147 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004466 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.002930 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004184 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003332 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003850 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007745 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004485 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.010314 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006743 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.003349 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006572 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010812 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.002990 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007312 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007320 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003446 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003146 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006284 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | -0.003029 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003173 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003731 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003625 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007374 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004613 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003311 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003950 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003266 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004311 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003400 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003070 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003338 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003143 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005081 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003100 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004513 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004134 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004522 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007530 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003253 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.002972 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006966 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005090 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003059 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003096 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003625 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003950 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003266 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007374 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004613 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003311 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004311 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003400 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.003070 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003338 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003143 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005081 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003100 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003059 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003940 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004134 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.002972 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.004513 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004522 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007530 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003253 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.006966 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005090 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003096 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.003967 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003616 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.002910 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.003932 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003582 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003764 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003967 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003616 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.002910 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007745 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004485 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006743 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.003932 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003446 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003582 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4249 %
Double Excitation Contribution (+/-): 0.5172 % / 1.0579 %
||T1||/||T2|| : 7.9050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.955876 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043283 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043283 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.029973 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.029973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3702954381 10.0762514363
2 0.6876991400 18.7132455198
3 0.7424787023 20.2038732359
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.097117411265771
@@ 6 2 -108.779713709310727
@@ 6 3 -108.724934147029359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3782 %
Double Excitation Contribution : 4.6218 %
||T1||/||T2|| : 4.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.948179 |
| 6 1 | 2 3 | 34 | | 0.216015 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.083943 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045531 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.042997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution : 3.5302 %
||T1||/||T2|| : 5.2275
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 | 49 | | 0.972811 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039743 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061546 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054487 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.053292 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.037923 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8607 %
Double Excitation Contribution : 6.1393 %
||T1||/||T2|| : 3.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.954775 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.105763 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.104919 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.050668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049555
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228794910 8.7859978827
2 0.6775721769 18.4376768347
3 0.7366326985 20.0447953797
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.144533358340539
@@ 6 2 -108.789840672459775
@@ 6 3 -108.730780150855182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.3364 % / 0.8165 %
||T1||/||T2|| : 9.2594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.959550 |
| 6 1 | 2 3 | 34 | | 0.247432 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.040501 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029665 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.029539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8505 %
Double Excitation Contribution (+/-): 0.3489 % / 0.8005 %
||T1||/||T2|| : 9.2734
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 | 49 | | 0.959610 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029286 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026451 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022749 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1411 %
Double Excitation Contribution (+/-): 0.5150 % / 1.3439 %
||T1||/||T2|| : 7.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.925838 |
| 5 2 | 1 1 | 49 | | -0.199573 |
| 6 1 | 2 3 | 34 | | -0.264687 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.034825 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.048425 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.038831 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.047061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3702954381 10.0762514363
2 0.6876991400 18.7132455198
3 0.7424787023 20.2038732359
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.097117411265785
@@ 7 2 -108.779713709310712
@@ 7 3 -108.724934147029401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3782 %
Double Excitation Contribution : 4.6218 %
||T1||/||T2|| : 4.5427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.948179 |
| 7 1 | 2 3 | 34 | | 0.216015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105233 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045531 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.083943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195323
Printed all double excitations greater than 0.042997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4698 %
Double Excitation Contribution : 3.5302 %
||T1||/||T2|| : 5.2275
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 | 57 | | 0.972811 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039743 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.053292 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.037923 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046853 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054487 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196438
Printed all double excitations greater than 0.037578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8607 %
Double Excitation Contribution : 6.1393 %
||T1||/||T2|| : 3.9101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.954775 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.104919 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.105763 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.055385 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.050668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193763
Printed all double excitations greater than 0.049555
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3228794910 8.7859978827
2 0.6775721769 18.4376768347
3 0.7366326985 20.0447953797
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.144533358340567
@@ 7 2 -108.789840672459761
@@ 7 3 -108.730780150855210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8471 %
Double Excitation Contribution (+/-): 0.3364 % / 0.8165 %
||T1||/||T2|| : 9.2594
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.959550 |
| 7 1 | 2 3 | 34 | | 0.247432 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029665 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.029539 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.040501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021475
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8505 %
Double Excitation Contribution (+/-): 0.3489 % / 0.8005 %
||T1||/||T2|| : 9.2734
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 | 57 | | 0.959610 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022749 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024824 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026451 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198847
Printed all double excitations greater than 0.021443
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1411 %
Double Excitation Contribution (+/-): 0.5150 % / 1.3439 %
||T1||/||T2|| : 7.2661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.925838 |
| 5 3 | 1 1 | 57 | | -0.199573 |
| 7 1 | 2 3 | 34 | | -0.264687 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.038831 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.047061 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.034825 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.048425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198132
Printed all double excitations greater than 0.027268
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4101168357 11.1598467874
2 0.4292473613 11.6804148698
3 0.8633646052 23.4933459858
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.057296013619592
@@ 8 2 -109.038165488015650
@@ 8 3 -108.604048244110075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0773 %
Double Excitation Contribution : 1.9227 %
||T1||/||T2|| : 7.1421
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 | 41 | | -0.676148 |
| 7 2 | 1 1 | 25 | | 0.676148 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006394 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006394 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008391 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.006054 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007709 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007007 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007502 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007708 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.006086 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007350 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.005849 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006350 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006350 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.005984 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.011710 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013037 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010388 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007957 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008069 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007237 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017631 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.010832 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007957 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009821 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007695 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.005849 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007350 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.005849 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.005984 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007237 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017631 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.010831 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007957 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009821 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.011710 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013037 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010388 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007957 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008069 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007695 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.005849 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007007 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007502 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007708 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.006086 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008391 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.006054 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007709 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007462 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.015674 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.009448 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.006844 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.015674 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.009448 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.006844 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009006 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007202 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005852 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006287 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006825 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006536 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.011402 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006438 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011402 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006438 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008260 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.008260 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.015253 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.015254 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.010566 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.010566 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006423 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007462 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.015674 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.009448 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.006844 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.015674 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.009448 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.006844 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.011402 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006438 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009006 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005852 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006287 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006825 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006536 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011402 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006438 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.015253 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.008260 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008260 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.010566 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.015254 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.010566 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006423 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007350 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.005849 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.008379 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006536 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007957 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.008703 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006468 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010087 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.007961 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.005984 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.005660 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006468 |
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005591 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008057 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007695 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.005849 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009445 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005813 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012852 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.011130 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007957 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006908 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006221 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007638 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007350 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.005849 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012852 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.011130 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007957 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006908 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.007961 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.005984 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.005660 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008056 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007695 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.008379 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006536 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007957 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.005849 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009445 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006220 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010087 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006468 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007638 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.008703 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006467 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005814 |
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.198068
Printed all double excitations greater than 0.005546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7418 %
Double Excitation Contribution : 2.2582 %
||T1||/||T2|| : 6.5790
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 | 41 | | 0.678996 |
| 7 2 | 1 1 | 25 | | 0.678995 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032584 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1906 %
Double Excitation Contribution : 3.8094 %
||T1||/||T2|| : 5.0250
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 | 42 | | 0.671444 |
| 7 2 | 2 1 | 26 | | 0.671317 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.007954 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009003 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.032498 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010240 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.038566 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012248 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.007938 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.038561 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012246 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.007936 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032502 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010242 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009001 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007957 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.011542 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012949 |
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.009176 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.010053 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015288 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.015095 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.013714 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.017186 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.015237 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012563 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.017935 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.008048 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011301 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | 0.009108 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012946 |
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.009175 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011539 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.010053 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.015292 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.015091 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.013714 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.017183 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.015236 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012560 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008050 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | 0.017938 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011303 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | 0.009110 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.038339 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.016942 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.031506 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011645 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.011638 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.027468 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.026594 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.020217 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016079 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.008931 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.011025 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.023752 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008741 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.013886 |
| 6 1 3 1 | 8 4 1 3 | 48 58 | 41588 | -0.007821 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019235 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.019865 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034993 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.014963 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.014670 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.020566 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | -0.015505 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.035001 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014966 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026600 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.020220 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.016081 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.023756 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008743 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.013888 |
| 6 2 3 2 | 16 14 1 1 | 56 95 | 44260 | -0.007822 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.038346 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.016944 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019240 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.019870 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.014672 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.027476 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008932 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.011026 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.020571 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | -0.015506 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.031514 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011646 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.011640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.007807
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3733962586 10.1606290565
2 0.4094020461 11.1403963737
3 0.8546542723 23.2563257698
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.094016590683864
@@ 8 2 -109.058010803192133
@@ 8 3 -108.612758577042456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4721 %
Double Excitation Contribution (+/-): 0.1292 % / 0.3987 %
||T1||/||T2|| : 13.7268
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 | 41 | | 0.674983 |
| 7 2 | 1 1 | 25 | | 0.674972 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003092 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003092 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.002952 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.002963 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003193 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004019 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003356 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003958 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.002926 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003246 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003193 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003194 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004907 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006052 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004952 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003614 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005916 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007251 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005709 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004423 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003246 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007743 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005915 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004484 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007250 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006744 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005709 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004423 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004908 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006053 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004952 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003615 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004019 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003446 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003355 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003958 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.002925 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.002952 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.002963 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003193 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003625 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007374 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.004613 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003311 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003950 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003266 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004311 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003401 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003070 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003338 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003144 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005080 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.003100 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004512 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003940 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004135 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003059 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004522 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.007530 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003253 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003582 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | 0.002972 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006966 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005090 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003096 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003625 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.003950 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003266 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007374 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.004613 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003311 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005080 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.003100 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004311 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003401 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003070 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003338 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003144 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006966 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003940 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004135 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | -0.002972 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003059 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005090 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004513 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004522 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007530 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003253 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003582 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003096 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003967 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003616 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.002971 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003814 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003140 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003932 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.002949 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004722 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003722 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.002910 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003087 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003875 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003764 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003147 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004466 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006985 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004184 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.002931 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003558 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003967 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003616 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.002971 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006984 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004184 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003722 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.002910 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003876 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003765 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007744 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003813 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004485 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003140 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006744 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003932 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003147 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004466 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.002932 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004721 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003447 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003088 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003558 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.002948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.002906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3008 %
Double Excitation Contribution (+/-): 0.1604 % / 0.5388 %
||T1||/||T2|| : 11.9171
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 | 41 | | 0.680271 |
| 7 2 | 1 1 | 25 | | -0.680244 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003369 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005308 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003451 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004644 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004187 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003697 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007616 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004710 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004129 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.006876 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007807 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005976 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004879 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003801 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003870 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004187 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003697 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007854 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.006884 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.005580 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.007808 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007360 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005975 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004879 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007616 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004710 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004129 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003800 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003869 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005309 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004039 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003451 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004643 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003369 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003754 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004158 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003400 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004158 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003400 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015948 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004914 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.004877 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009058 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.013548 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005659 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004811 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003433 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004574 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.003989 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005625 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004568 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.007719 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003800 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003561 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005625 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003753 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004158 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003399 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004158 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.003399 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015948 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004913 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.004878 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.013548 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005659 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004810 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003432 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003989 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003561 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005625 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005625 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004570 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004568 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.007719 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003801 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004186 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003697 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004538 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003410 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006154 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003999 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004015 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004049 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003870 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003391 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004748 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003487 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007443 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004346 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003838 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004187 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003697 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007443 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004346 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003999 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004049 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003870 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007850 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005580 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004537 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007360 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003410 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003392 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004749 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006155 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004039 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004015 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003839 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.003345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8120 %
Double Excitation Contribution (+/-): 0.3050 % / 0.8830 %
||T1||/||T2|| : 9.1202
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 | 42 | | 0.671139 |
| 7 2 | 2 1 | 26 | | 0.671024 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006427 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006884 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.012890 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.015873 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.004781 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.015870 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004781 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004388 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.012892 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018424 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006883 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009227 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006428 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006326 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.004521 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005877 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009677 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009663 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005275 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006238 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005276 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010222 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005857 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007101 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009438 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005974 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005795 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005279 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005874 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006323 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.004521 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009677 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009662 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006239 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010220 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005858 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006076 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006270 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007103 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009440 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005977 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005796 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005280 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016601 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007697 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016541 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005764 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006732 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.014628 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.007194 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013353 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007230 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010529 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006457 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008316 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005496 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004414 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006466 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.012149 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004365 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.007308 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009785 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009965 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008174 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010130 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015159 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006719 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007323 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007559 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010573 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007913 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015159 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006719 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.007192 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.013349 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007232 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010531 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005499 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006458 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008316 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012152 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004366 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.007309 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016602 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007697 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004389 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009788 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009968 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008176 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010133 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007326 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007562 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018429 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.014632 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004415 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009231 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006468 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010576 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007915 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016545 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005765 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.004360
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4674128493270047
Iter. 1: Coupled cluster CCSD energy : -109.4492762386867923
Iter. 2: Coupled cluster CCSD energy : -109.4582284976594764
Iter. 3: Coupled cluster CCSD energy : -109.4599051990010992
Iter. 4: Coupled cluster CCSD energy : -109.4603239627222138
Iter. 5: Coupled cluster CCSD energy : -109.4603836177652880
Iter. 6: Coupled cluster CCSD energy : -109.4603986882909226
Iter. 7: Coupled cluster CCSD energy : -109.4604008903815213
Iter. 8: Coupled cluster CCSD energy : -109.4604010570944865
Iter. 9: Coupled cluster CCSD energy : -109.4604010310589501
Iter. 10: Coupled cluster CCSD energy : -109.4604010531751896
Iter. 11: Coupled cluster CCSD energy : -109.4604010502589659
CCSD energy converged to within 0.10D-07 is -109.460401050259
Final 2-norm of the CC vector function: 1.60515819D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.4674128493
Total CCSD energy: -109.4604010503
+--------------------------------------------+
! 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: 59609
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 0.5961093477 16.2209604913
2 0.6807378930 18.5238203521
3 0.6928600373 18.8536806791
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.864291702562824
@@ 1 2 -108.779663157280240
@@ 1 3 -108.767541012944577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0632 %
Double Excitation Contribution : 5.9368 %
||T1||/||T2|| : 3.9805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.951461 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.055167 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.049114 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.049114 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.088700 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.088700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.193972
Printed all double excitations greater than 0.048731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2487 %
Double Excitation Contribution : 5.7513 %
||T1||/||T2|| : 4.0481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.687440 |
| 2 2 | 1 1 | 82 | | -0.364684 |
| 3 3 | 1 1 | 97 | | -0.364684 |
| 5 5 | 1 2 | 140 | | 0.435771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.050389 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.055481 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.055481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.194164
Printed all double excitations greater than 0.047964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8161 %
Double Excitation Contribution : 4.1839 %
||T1||/||T2|| : 4.7855
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 | 82 | | 0.688480 |
| 3 3 | 1 1 | 97 | | -0.688480 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.059612 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.059612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040909
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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 0.5542047512 15.0806784165
2 0.6632330471 18.0474892667
3 0.6764560696 18.4073060123
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.906196299037177
@@ 1 2 -108.797168003111850
@@ 1 3 -108.783944980612333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5178 %
Double Excitation Contribution (+/-): 0.3609 % / 1.1213 %
||T1||/||T2|| : 8.1528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.955237 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.041900 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.041900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198512
Printed all double excitations greater than 0.024349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4949 %
Double Excitation Contribution (+/-): 0.2766 % / 1.2285 %
||T1||/||T2|| : 8.0896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.774558 |
| 5 5 | 1 2 | 140 | | -0.540054 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.030185 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.030185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.198489
Printed all double excitations greater than 0.024536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8728 %
Double Excitation Contribution (+/-): 0.3193 % / 0.8079 %
||T1||/||T2|| : 9.3658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.269676 |
| 2 2 | 1 1 | 82 | | 0.660771 |
| 3 3 | 1 1 | 97 | | 0.660771 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5141473307 13.9906605554
2 0.6352851382 17.2869879772
3 0.6429360647 17.4951802782
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.946253719587915
@@ 2 2 -108.825115912103811
@@ 2 3 -108.817464985587421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2855 %
Double Excitation Contribution : 11.7145 %
||T1||/||T2|| : 2.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.912944 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215041 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.071487 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.122076 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.091049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.187921
Printed all double excitations greater than 0.068453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6029 %
Double Excitation Contribution : 4.3971 %
||T1||/||T2|| : 4.6629
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 | 46 | | 0.778814 |
| 2 1 | 1 3 | 31 | | 0.576147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053943 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.045278 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8234 %
Double Excitation Contribution : 5.1766 %
||T1||/||T2|| : 4.2799
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 | 46 | | 0.640823 |
| 2 1 | 1 3 | 31 | | -0.720741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.050389 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.050247 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.067001 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.065644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045504
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.4262006779 11.5975103982
2 0.6137729835 16.7016124704
3 0.6393686610 17.3981062852
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.034200372311972
@@ 2 2 -108.846628066806730
@@ 2 3 -108.821032389299717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2148 %
Double Excitation Contribution (+/-): 0.2407 % / 1.5446 %
||T1||/||T2|| : 7.4172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.951493 |
| 6 5 | 2 2 | 98 | | 0.255134 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035402 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.029530 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.063467 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.026842 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.031120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9091 %
||T1||/||T2|| : 9.0539
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 | 46 | | 0.784864 |
| 2 1 | 1 3 | 31 | | 0.577474 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.022236 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.027736 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.024454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1551 %
Double Excitation Contribution (+/-): 0.2891 % / 1.5558 %
||T1||/||T2|| : 7.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.560238 |
| 2 1 | 1 3 | 31 | | -0.802702 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.030308 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.033746 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.036335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027166
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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 0.5141473307 13.9906605554
2 0.6352851382 17.2869879772
3 0.6429360647 17.4951802782
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.946253719587901
@@ 3 2 -108.825115912103882
@@ 3 3 -108.817464985587534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2855 %
Double Excitation Contribution : 11.7145 %
||T1||/||T2|| : 2.7453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.912944 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.122076 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.215041 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.071487 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.091049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.187921
Printed all double excitations greater than 0.068453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6029 %
Double Excitation Contribution : 4.3971 %
||T1||/||T2|| : 4.6629
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 | 54 | | 0.778814 |
| 3 1 | 1 3 | 31 | | 0.576147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.044096 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053943 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049338 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8234 %
Double Excitation Contribution : 5.1766 %
||T1||/||T2|| : 4.2799
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 | 54 | | 0.640823 |
| 3 1 | 1 3 | 31 | | -0.720741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.050491 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.050247 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.050389 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.065644 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.067001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194755
Printed all double excitations greater than 0.045504
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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 0.4262006779 11.5975103982
2 0.6137729835 16.7016124704
3 0.6393686610 17.3981062852
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.034200372311972
@@ 3 2 -108.846628066806787
@@ 3 3 -108.821032389299845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2148 %
Double Excitation Contribution (+/-): 0.2407 % / 1.5446 %
||T1||/||T2|| : 7.4172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.951493 |
| 7 5 | 2 2 | 98 | | 0.255134 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.063467 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.026842 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035402 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.029530 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.031120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.2961 % / 0.9091 %
||T1||/||T2|| : 9.0539
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 | 54 | | 0.784864 |
| 3 1 | 1 3 | 31 | | 0.577474 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.022236 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022996 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.024454 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.027736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1551 %
Double Excitation Contribution (+/-): 0.2891 % / 1.5558 %
||T1||/||T2|| : 7.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.560238 |
| 3 1 | 1 3 | 31 | | -0.802702 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.030308 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.036335 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.033746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027166
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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 0.6928600267 18.8536803901
2 0.6984892187 19.0068584956
3 0.8581123254 23.3504241823
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.767541023564903
@@ 4 2 -108.761911831594745
@@ 4 3 -108.602288724838346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1933 %
Double Excitation Contribution : 4.8067 %
||T1||/||T2|| : 4.4502
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 | 40 | | 0.686239 |
| 3 2 | 1 1 | 25 | | 0.686239 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | 1696 | -0.011317 |
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.009006 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.009849 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.009849 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009006 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013040 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.010104 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010361 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.009228 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.011461 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.008892 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.022706 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012954 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.026895 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.012949 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.011461 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.008892 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010361 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013040 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009228 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010104 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015269 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | 5982 | -0.018637 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | 5983 | 0.010437 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | 6094 | 0.010437 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | 6208 | -0.011420 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | 5113 | -0.010852 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015269 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027465 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.022706 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.026895 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.012954 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012949 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.027465 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.029958 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | -0.018913 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | -0.018844 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.026479 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.009641 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018725 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.009058 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040026 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.012100 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | 0.014893 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010503 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038971 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | 0.017473 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.038971 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017473 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026479 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009641 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018725 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009058 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010503 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040026 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012100 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014893 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029958 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.018913 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018844 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | -0.013440 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009656 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.013919 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.029434 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014033 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013440 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009656 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010097 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.013919 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.029434 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.014033 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010097 |
| 3 2 5 5 | 1 1 2 2 | 100 100 | 35620 | -0.009933 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.009863 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.009863 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.037076 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.025392 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | 41413 | 0.010125 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.031674 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.016405 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | -0.012056 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.040787 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.019428 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.011131 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.027942 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.020972 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.014631 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | -0.008818 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.031674 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016405 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.037076 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.025392 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | 44117 | 0.010125 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.027942 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.020972 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040787 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.019428 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.014631 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011131 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.012056 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.008770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7399 %
Double Excitation Contribution : 4.2601 %
||T1||/||T2|| : 4.7406
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 | 40 | | 0.688360 |
| 3 2 | 1 1 | 25 | | -0.688360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009166 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010375 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010375 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009166 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.013676 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010242 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.009374 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.009671 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013676 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010242 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.009671 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.024269 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.013457 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.029016 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.012751 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013676 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.009671 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010242 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.009374 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.013676 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.009671 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010242 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.015762 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.015762 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.015762 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.015762 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.027868 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.024269 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.029016 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.013457 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.012751 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.027868 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.029123 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019411 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018870 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.026450 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009336 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.018913 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009008 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035705 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012218 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.014240 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.009682 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035705 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.017218 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035705 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.017218 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.026450 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009336 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.018913 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009008 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.009682 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035705 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012218 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.014240 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.029123 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019411 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018870 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012815 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.009472 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.014770 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009053 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.031231 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.014016 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012815 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.009472 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010129 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.014770 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009053 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.031231 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.014016 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010129 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010598 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010598 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.024687 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.015052 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.030472 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014639 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.009651 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.009948 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.032936 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014639 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | 0.008770 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.011039 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.024687 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.017517 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.011836 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.008787 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.009948 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.030472 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014639 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | -0.008770 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.024687 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.015052 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.024687 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.017517 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.032936 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014639 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.011836 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.011039 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.009651 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.008787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195694
Printed all double excitations greater than 0.008256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8297 %
Double Excitation Contribution : 94.1703 %
||T1||/||T2|| : 0.2488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.236093 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.390663 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.818705 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.203028 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.203028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.048290
Printed all double excitations greater than 0.194083
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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 0.6866691777 18.6852188204
2 0.6984652838 19.0062071960
3 0.8411153151 22.8879120037
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.773731872528387
@@ 4 2 -108.761935766416471
@@ 4 3 -108.619285735171417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2147 % / 0.9962 %
||T1||/||T2|| : 9.0323
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 | 40 | | 0.698297 |
| 3 2 | 1 1 | 25 | | 0.698297 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004594 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004993 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004993 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004594 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005818 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006881 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | 0.005141 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004825 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004574 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011613 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.006604 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013699 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.006148 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006881 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004825 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005141 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005818 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008095 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007985 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008095 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.009404 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014431 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004574 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011613 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013699 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006604 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006148 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009404 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.014431 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010033 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.015194 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.008592 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.009840 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007642 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.009654 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.009369 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.013569 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004927 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | -0.004508 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.009563 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004838 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004610 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016267 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006502 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007270 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.005070 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006292 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016001 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.008810 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008627 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016001 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008627 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009369 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013569 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004927 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.004508 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009563 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004838 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004610 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005070 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006292 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016267 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006502 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007270 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010033 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015194 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008592 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009840 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007642 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009654 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.008810 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | -0.007285 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004839 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007391 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004508 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015306 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.006899 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007285 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004839 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005778 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.007391 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004508 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015306 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.006899 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.005778 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005174 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005174 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.017923 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007822 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008670 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.010836 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004558 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.005384 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | 0.005780 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019122 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007606 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.005546 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006713 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010836 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004558 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.005546 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.017923 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.008670 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007822 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.019122 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007606 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006713 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.004402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6031 %
Double Excitation Contribution (+/-): 0.2301 % / 1.1668 %
||T1||/||T2|| : 8.4016
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 | 40 | | 0.698611 |
| 3 2 | 1 1 | 25 | | -0.698611 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.005919 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | 0.005182 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.005182 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006054 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006054 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.005055 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.012331 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.006851 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.014399 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.006737 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006054 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006054 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009736 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005506 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005506 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.005851 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | -0.006571 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.005851 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.010865 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.014513 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005055 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.012331 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.014399 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.006851 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.006737 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.010865 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.014513 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.009992 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.015468 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008349 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009682 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007564 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009627 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009251 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.013616 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004950 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.009633 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004811 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.018345 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.006579 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.007399 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.005461 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006420 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.017541 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010049 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008622 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.017541 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008622 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.009251 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.013616 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.004950 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.009633 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004811 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.005461 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006420 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.018345 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006579 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007399 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.009992 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.015468 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008349 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009682 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007564 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.009627 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010049 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007009 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | 0.004878 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.007202 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015545 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.007312 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007009 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004878 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005844 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.007202 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.015545 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.007312 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005844 |
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | -0.005381 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.005212 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005212 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.022701 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009311 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.013549 |
| 8 5 1 1 | 7 3 1 3 | 7 59 | (-) 41413 | 0.005309 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.010883 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.005147 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.006300 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005022 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.021921 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.009543 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.007799 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005022 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.010883 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.005147 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.022701 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.013549 |
| 6 6 3 2 | 7 12 1 1 | 47 96 | (-) 44117 | -0.005309 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.009311 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.021921 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.009543 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.007799 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.006300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.004728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0373 %
Double Excitation Contribution (+/-): 0.1240 % / 98.8387 %
||T1||/||T2|| : 0.1024
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 | 40 | | 0.061953 |
| 3 2 | 1 1 | 25 | | 0.061953 |
| 4 1 | 1 3 | 17 | | 0.036307 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464974 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.432303 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464974 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.432303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.020370
Printed all double excitations greater than 0.198960
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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 0.4151231679 11.2960760163
2 0.5835135958 15.8782126475
3 0.6180712548 16.8185743826
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.045277882353957
@@ 5 2 -108.876887454440890
@@ 5 3 -108.842329795493427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5072 %
Double Excitation Contribution : 3.4928 %
||T1||/||T2|| : 5.2564
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 | 85 | | -0.673611 |
| 7 3 | 1 1 | 101 | | 0.673611 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.056001 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.056001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6013 %
Double Excitation Contribution : 4.3987 %
||T1||/||T2|| : 4.6620
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.389361 |
| 5 1 | 1 3 | 57 | | 0.479411 |
| 6 2 | 1 1 | 85 | | 0.522213 |
| 7 3 | 1 1 | 101 | | 0.522213 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.044543 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.044543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195552
Printed all double excitations greater than 0.041946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3846 %
Double Excitation Contribution : 5.6154 %
||T1||/||T2|| : 4.0998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.221145 |
| 5 1 | 1 3 | 57 | | 0.808139 |
| 6 2 | 1 1 | 85 | | -0.316338 |
| 7 3 | 1 1 | 101 | | -0.316338 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053824 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.080403 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.080403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047394
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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 0.3159544851 8.5975588871
2 0.3603731545 9.8062523662
3 0.5838641067 15.8877505336
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.144446565151810
@@ 5 2 -109.100027895753698
@@ 5 3 -108.876536943568567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4158 %
Double Excitation Contribution (+/-): 0.1524 % / 0.4318 %
||T1||/||T2|| : 13.0451
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 | 85 | | 0.667161 |
| 6 2 | 2 1 | 86 | | 0.214240 |
| 7 3 | 1 1 | 101 | | 0.667161 |
| 7 3 | 2 1 | 102 | | 0.214240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003314 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003314 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005478 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006703 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004687 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003570 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004375 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003321 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003125 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009408 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003201 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005735 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003223 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003321 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003570 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004375 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003125 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003201 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005735 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003223 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003511 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006703 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008850 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003481 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004687 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005634 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009408 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005478 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005645 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005318 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003183 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003157 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003227 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003157 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003227 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004008 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008616 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005169 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003782 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008616 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005169 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003782 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003323 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003323 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007490 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004043 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004775 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004070 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003845 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003635 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003446 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003246 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003731 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007490 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003175 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004043 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006879 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003809 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003770 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003586 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009591 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004307 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009150 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003350 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006204 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006136 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003579 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009150 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003350 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006204 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003989 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004008 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008616 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005169 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003782 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008616 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005169 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003782 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003323 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003323 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004775 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004070 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003845 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003635 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003446 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007490 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004043 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003246 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003731 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007490 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003175 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004043 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009150 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003350 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006204 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003770 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006136 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003579 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006879 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003809 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003586 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009591 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004307 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009150 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003350 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006204 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003989 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003321 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003321 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008850 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003481 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005634 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005645 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005318 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003511 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199415
Printed all double excitations greater than 0.003057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.1053 % / 0.5235 %
||T1||/||T2|| : 12.5713
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 | 85 | | 0.673811 |
| 7 3 | 1 1 | 101 | | -0.673811 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003174 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003255 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003174 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003255 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005303 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011511 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004892 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007289 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004410 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007940 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003727 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006872 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003994 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004602 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003971 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003567 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003956 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003173 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003825 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003393 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009440 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003326 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005340 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003295 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003173 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004410 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003825 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003393 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003326 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005340 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003295 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004602 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003567 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003956 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.004542 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003235 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011511 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004556 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004892 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007289 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009440 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005303 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007940 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003727 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006872 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003971 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004111 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008807 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005446 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003802 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004184 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003661 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003354 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004696 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004262 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004046 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003770 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003408 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003861 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003751 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007425 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003255 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004045 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007382 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003959 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003844 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004842 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | 0.003227 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003948 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009924 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004349 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009009 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003276 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006146 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003976 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004111 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004184 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003661 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008807 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005446 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003802 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003354 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004696 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004262 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004046 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003770 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003408 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003861 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007425 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003255 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004045 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.003844 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004842 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | -0.003227 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007382 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003959 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003948 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.009924 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004349 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009009 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003276 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006146 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003976 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004049 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004782 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003716 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004604 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004375 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005491 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003689 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005551 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003991 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004049 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004782 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003716 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004604 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004542 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004375 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003235 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004556 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005491 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003689 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005551 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5319 %
Double Excitation Contribution (+/-): 0.2970 % / 1.1711 %
||T1||/||T2|| : 8.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259537 |
| 5 1 | 1 3 | 57 | | 0.932118 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037802 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198526
Printed all double excitations greater than 0.024233
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.3693883112 10.0515672590
2 0.6803176378 18.5123846260
3 0.7453651554 20.2824176208
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091012739048111
@@ 6 2 -108.780083412494903
@@ 6 3 -108.715035894841975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3016 %
Double Excitation Contribution : 5.6984 %
||T1||/||T2|| : 4.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.941516 |
| 6 1 | 2 3 | 34 | | 0.220760 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.082219 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.049601 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.130318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6954 %
Double Excitation Contribution : 4.3046 %
||T1||/||T2|| : 4.7150
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 | 49 | | 0.968364 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.046162 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044252 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.052686 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046004 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058014 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | -0.042321 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4412 %
Double Excitation Contribution : 7.5588 %
||T1||/||T2|| : 3.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.919206 |
| 6 1 | 2 3 | 34 | | -0.259888 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.103910 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.096954 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.067240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192293
Printed all double excitations greater than 0.054987
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.3198393953 8.7032726711
2 0.6707482578 18.2519885520
3 0.7337372446 19.9660060721
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.140561654956755
@@ 6 2 -108.789652792426963
@@ 6 3 -108.726663805653146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7560 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0036 %
||T1||/||T2|| : 8.9098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.956828 |
| 6 1 | 2 3 | 34 | | 0.254489 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.046387 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027933 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2757 % / 0.9873 %
||T1||/||T2|| : 8.8420
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 | 49 | | 0.965395 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.024011 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025295 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7145 %
Double Excitation Contribution (+/-): 0.2273 % / 2.0582 %
||T1||/||T2|| : 6.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.884437 |
| 6 1 | 2 3 | 34 | | -0.381994 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.047428 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.044020 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.049370 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.036865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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 0.3693883112 10.0515672590
2 0.6803176378 18.5123846260
3 0.7453651554 20.2824176208
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091012739048111
@@ 7 2 -108.780083412494903
@@ 7 3 -108.715035894842160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3016 %
Double Excitation Contribution : 5.6984 %
||T1||/||T2|| : 4.0680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.941516 |
| 7 1 | 2 3 | 34 | | 0.220760 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.130318 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.049601 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.082219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.194218
Printed all double excitations greater than 0.047743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6954 %
Double Excitation Contribution : 4.3046 %
||T1||/||T2|| : 4.7150
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 | 57 | | 0.968364 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.046162 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044252 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058014 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | -0.042321 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043310 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046004 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.052686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4412 %
Double Excitation Contribution : 7.5588 %
||T1||/||T2|| : 3.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.919206 |
| 7 1 | 2 3 | 34 | | -0.259888 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.096954 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.103910 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.067240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192293
Printed all double excitations greater than 0.054987
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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 0.3198393953 8.7032726711
2 0.6707482578 18.2519885520
3 0.7337372446 19.9660060721
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.140561654956755
@@ 7 2 -108.789652792426949
@@ 7 3 -108.726663805653288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7560 %
Double Excitation Contribution (+/-): 0.2404 % / 1.0036 %
||T1||/||T2|| : 8.9098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.956828 |
| 7 1 | 2 3 | 34 | | 0.254489 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027933 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025592 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.046387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7371 %
Double Excitation Contribution (+/-): 0.2757 % / 0.9873 %
||T1||/||T2|| : 8.8420
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 | 57 | | 0.965395 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.024011 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022945 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7145 %
Double Excitation Contribution (+/-): 0.2273 % / 2.0582 %
||T1||/||T2|| : 6.5387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.884437 |
| 7 1 | 2 3 | 34 | | -0.381994 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.044020 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.047428 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.036865 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.049370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197701
Printed all double excitations greater than 0.030236
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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 0.3994532932 10.8696770349
2 0.4151234596 11.2960839529
3 0.8518860483 23.1809985637
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.060947757068959
@@ 8 2 -109.045277590688471
@@ 8 3 -108.608515001947026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5029 %
Double Excitation Contribution : 2.4971 %
||T1||/||T2|| : 6.2487
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 | 41 | | -0.673421 |
| 7 2 | 1 1 | 25 | | 0.673421 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006334 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006334 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010758 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007608 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007634 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008129 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.009506 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007469 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009477 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014929 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011683 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010522 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010758 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007400 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007682 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018234 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011231 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010758 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010051 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011219 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008057 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.009506 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007469 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009477 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007682 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018234 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011231 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010758 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010051 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014929 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011683 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010522 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010758 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007400 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011219 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008057 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007608 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007634 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008129 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010758 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008167 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.017455 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010750 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007408 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017455 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010750 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007408 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008931 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008694 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008211 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007741 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006590 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015155 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008079 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015155 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008079 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.009674 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | -0.006431 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.009674 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | 0.006431 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018714 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.006731 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018714 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.006731 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012505 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012505 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008600 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008167 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017455 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010750 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007408 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.017455 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010750 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007408 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015155 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008079 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008931 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008694 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008211 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007741 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006590 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015155 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008079 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018714 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.006731 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.009674 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | 0.006431 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.009674 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | 0.006431 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012505 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018714 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.006731 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012505 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008600 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009506 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007469 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009860 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010758 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007580 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009236 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008394 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.012386 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008514 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009477 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.006922 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008484 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009106 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011219 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008057 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010728 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.006886 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.008481 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016412 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010758 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010232 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006742 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008067 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009506 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007469 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.008481 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016412 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010758 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010232 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008514 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009477 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.006922 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009106 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011219 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009860 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010758 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007580 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008057 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010728 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006742 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.012386 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008484 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008067 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009236 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008394 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.006321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5073 %
Double Excitation Contribution : 3.4927 %
||T1||/||T2|| : 5.2565
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 | 41 | | 0.673605 |
| 7 2 | 1 1 | 25 | | 0.673605 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055993 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196476
Printed all double excitations greater than 0.037378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0405 %
Double Excitation Contribution : 5.9595 %
||T1||/||T2|| : 3.9724
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 | 42 | | 0.662028 |
| 7 2 | 2 1 | 26 | | 0.661914 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.052406 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.052399 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.058892 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.050024 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.050032 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.058900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.193949
Printed all double excitations greater than 0.048824
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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 0.3603731291 9.8062516750
2 0.3939373721 10.7195811862
3 0.8432706754 22.9465623409
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.100027921153085
@@ 8 2 -109.066463678182174
@@ 8 3 -108.617130374875046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3712 %
Double Excitation Contribution (+/-): 0.1053 % / 0.5234 %
||T1||/||T2|| : 12.5716
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 | 41 | | 0.673804 |
| 7 2 | 1 1 | 25 | | 0.673804 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003173 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003173 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005021 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003267 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004236 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003172 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003256 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003256 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004307 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005649 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004254 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007251 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006955 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.005941 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004204 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003172 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004546 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007251 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003234 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006955 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004556 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.005941 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004204 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004307 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005649 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004254 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005021 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003267 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004236 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004110 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008808 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005446 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003802 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004183 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003661 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003355 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004695 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004261 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004047 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003769 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003407 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007422 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004045 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003863 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003747 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003255 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007380 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003958 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.003844 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004843 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003227 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003948 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009924 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004350 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003689 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009009 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003277 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006146 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003976 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004110 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004183 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003661 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008808 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005446 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003802 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003355 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007422 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004045 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004695 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004261 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004047 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003769 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003407 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003863 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003747 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003255 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009009 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003277 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.003844 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004843 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003227 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006146 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007380 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003958 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003948 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009924 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004350 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003689 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003976 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004049 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004783 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003716 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004427 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005491 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003523 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005787 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003823 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.004604 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003394 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003975 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004408 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005553 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003991 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003327 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005341 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003377 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006558 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005991 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003707 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003295 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003994 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004049 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004783 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003716 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006558 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005991 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003707 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003823 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.004604 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003394 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004408 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005553 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004546 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003234 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004427 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004556 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005491 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003523 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003991 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003327 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005341 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003295 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005787 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003975 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003994 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.199370
Printed all double excitations greater than 0.003172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0003 %
Double Excitation Contribution (+/-): 0.1295 % / 0.8703 %
||T1||/||T2|| : 9.9513
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 | 41 | | 0.678058 |
| 7 2 | 1 1 | 25 | | -0.678058 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028220 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019997
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3022 %
Double Excitation Contribution (+/-): 0.2430 % / 1.4549 %
||T1||/||T2|| : 7.6091
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 | 42 | | 0.667115 |
| 7 2 | 2 1 | 26 | | 0.667068 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.026639 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.026640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026060
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.4604010502589659
Iter. 1: Coupled cluster CC3 energy : -109.4821005811669465
Iter. 2: Coupled cluster CC3 energy : -109.4804538262189197
Iter. 3: Coupled cluster CC3 energy : -109.4811021870045806
Iter. 4: Coupled cluster CC3 energy : -109.4811470290693336
Iter. 5: Coupled cluster CC3 energy : -109.4811529317036189
Iter. 6: Coupled cluster CC3 energy : -109.4811566240295662
Iter. 7: Coupled cluster CC3 energy : -109.4811583214246866
Iter. 8: Coupled cluster CC3 energy : -109.4811584266258961
Iter. 9: Coupled cluster CC3 energy : -109.4811584795775445
Iter. 10: Coupled cluster CC3 energy : -109.4811584897682053
Iter. 11: Coupled cluster CC3 energy : -109.4811584978753274
CC3 energy converged to within 0.10D-07 is -109.481158497875
Final 2-norm of the CC vector function: 7.25421632D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.4604010503
Total CC3 energy: -109.4811584979
+--------------------------------------------+
! 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: 59609
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= 0.692860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5900711374 16.0566524304
2 0.6732569462 18.3202534342
3 0.6826424196 18.5756451572
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.891087360496144
@@ 1 2 -108.807901551708724
@@ 1 3 -108.798516078295165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9324 %
Double Excitation Contribution : 8.0676 %
||T1||/||T2|| : 3.3757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068837 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059501 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059501 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105315 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191763
Printed all double excitations greater than 0.056807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1116 %
Double Excitation Contribution : 8.8884 %
||T1||/||T2|| : 3.2017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.653764 |
| 2 2 | 1 1 | 82 | | -0.380237 |
| 3 3 | 1 1 | 97 | | -0.380237 |
| 5 5 | 1 2 | 140 | | 0.428367 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061205 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061205 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.190905
Printed all double excitations greater than 0.059627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4487 %
Double Excitation Contribution : 5.5513 %
||T1||/||T2|| : 4.1248
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 | 82 | | 0.683606 |
| 3 3 | 1 1 | 97 | | -0.683606 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070179 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194369
Printed all double excitations greater than 0.047122
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= 0.682642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590089 16.057143
2 0.673291 18.321168
3 0.682692 18.576997
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.798466412375163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9401 %
Double Excitation Contribution : 8.0599 %
||T1||/||T2|| : 3.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068775 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059475 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059475 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105254 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191771
Printed all double excitations greater than 0.056780
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1175 %
Double Excitation Contribution : 8.8825 %
||T1||/||T2|| : 3.2028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.653783 |
| 2 2 | 1 1 | 82 | | -0.380237 |
| 3 3 | 1 1 | 97 | | -0.380237 |
| 5 5 | 1 2 | 140 | | 0.428393 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061177 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061177 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.190911
Printed all double excitations greater than 0.059607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4521 %
Double Excitation Contribution : 5.5479 %
||T1||/||T2|| : 4.1261
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 | 82 | | 0.683618 |
| 3 3 | 1 1 | 97 | | -0.683618 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.070166 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.070166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047108
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= 0.673291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590105 16.057578
2 0.673320 18.321967
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 -108.807838583035888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9494 %
Double Excitation Contribution : 8.0506 %
||T1||/||T2|| : 3.3796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940661 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068704 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059436 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059436 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105183 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191781
Printed all double excitations greater than 0.056747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1451 %
Double Excitation Contribution : 8.8549 %
||T1||/||T2|| : 3.2083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.654154 |
| 2 2 | 1 1 | 82 | | -0.380040 |
| 3 3 | 1 1 | 97 | | -0.380040 |
| 5 5 | 1 2 | 140 | | 0.428476 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.061183 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.061183 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.085137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190940
Printed all double excitations greater than 0.059514
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590232 16.061017
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.590232 16.061018
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 -108.890926923251882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0279 %
Double Excitation Contribution : 7.9721 %
||T1||/||T2|| : 3.3976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068148 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.059091 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.059091 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.104585 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.104585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.191862
Printed all double excitations greater than 0.056470
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
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= 0.676456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5490979222 14.9417145296
2 0.6583008977 17.9132786530
3 0.6680288534 18.1779897929
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.932060575685043
@@ 1 2 -108.822857600178068
@@ 1 3 -108.813129644486224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0676 %
Double Excitation Contribution (+/-): 0.4703 % / 1.4620 %
||T1||/||T2|| : 7.1239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952639 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048940 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0498 %
Double Excitation Contribution (+/-): 0.3691 % / 1.5811 %
||T1||/||T2|| : 7.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.742237 |
| 2 2 | 1 1 | 82 | | -0.242750 |
| 3 3 | 1 1 | 97 | | -0.242750 |
| 5 5 | 1 2 | 140 | | -0.525300 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028773 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028773 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033120 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4883 %
Double Excitation Contribution (+/-): 0.4257 % / 1.0860 %
||T1||/||T2|| : 8.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.327464 |
| 2 2 | 1 1 | 82 | | 0.644256 |
| 3 3 | 1 1 | 97 | | 0.644256 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024591
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= 0.668029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549087 14.941408
2 0.658296 17.913145
3 0.668062 18.178881
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.813096894279425
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0676 %
Double Excitation Contribution (+/-): 0.4704 % / 1.4620 %
||T1||/||T2|| : 7.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952651 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048942 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198058
Printed all double excitations greater than 0.027802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0496 %
Double Excitation Contribution (+/-): 0.3689 % / 1.5815 %
||T1||/||T2|| : 7.0902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.742502 |
| 2 2 | 1 1 | 82 | | -0.242252 |
| 3 3 | 1 1 | 97 | | -0.242252 |
| 5 5 | 1 2 | 140 | | -0.525429 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028770 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028770 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033130 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4894 %
Double Excitation Contribution (+/-): 0.4256 % / 1.0849 %
||T1||/||T2|| : 8.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.326784 |
| 2 2 | 1 1 | 82 | | 0.644469 |
| 3 3 | 1 1 | 97 | | 0.644469 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.031726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198484
Printed all double excitations greater than 0.024581
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= 0.658296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549121 14.942332
2 0.658335 17.914212
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.822823316692578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0702 %
Double Excitation Contribution (+/-): 0.4696 % / 1.4602 %
||T1||/||T2|| : 7.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952673 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048901 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198061
Printed all double excitations greater than 0.027783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0524 %
Double Excitation Contribution (+/-): 0.3683 % / 1.5793 %
||T1||/||T2|| : 7.0954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.742505 |
| 2 2 | 1 1 | 82 | | -0.242234 |
| 3 3 | 1 1 | 97 | | -0.242234 |
| 5 5 | 1 2 | 140 | | -0.525455 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.028742 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.028742 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.033111 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.033111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198043
Printed all double excitations greater than 0.027911
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549281 14.946697
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.549281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.549281 14.946702
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 -108.931877289349188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0891 %
Double Excitation Contribution (+/-): 0.4648 % / 1.4461 %
||T1||/||T2|| : 7.1646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952858 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.048590 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.048590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198080
Printed all double excitations greater than 0.027647
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.642936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054973200 13.7552817903
2 0.6265375421 17.0489537808
3 0.6354608594 17.2917695950
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.975661177922532
@@ 2 2 -108.854620955746171
@@ 2 3 -108.845697638496020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4604 %
Double Excitation Contribution : 18.5396 %
||T1||/||T2|| : 2.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.875669 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284228 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088639 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159576 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.131059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180511
Printed all double excitations greater than 0.086115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9437 %
Double Excitation Contribution : 5.0563 %
||T1||/||T2|| : 4.3333
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 | 46 | | 0.912262 |
| 2 1 | 1 3 | 31 | | 0.310790 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049571 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072210 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053211 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2741 %
Double Excitation Contribution : 7.7259 %
||T1||/||T2|| : 3.4559
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 | 46 | | 0.307704 |
| 2 1 | 1 3 | 31 | | -0.900487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057734 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095101 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055591
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= 0.635461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505526 13.756050
2 0.626572 17.049885
3 0.635479 17.292258
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.845679696582508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4788 %
Double Excitation Contribution : 18.5212 %
||T1||/||T2|| : 2.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.875775 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.284064 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088609 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159467 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180531
Printed all double excitations greater than 0.086073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9450 %
Double Excitation Contribution : 5.0550 %
||T1||/||T2|| : 4.3339
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 | 46 | | 0.911885 |
| 2 1 | 1 3 | 31 | | 0.311924 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049553 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072151 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053162 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2813 %
Double Excitation Contribution : 7.7187 %
||T1||/||T2|| : 3.4577
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 | 46 | | 0.309050 |
| 2 1 | 1 3 | 31 | | -0.900070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | 16114 | -0.057740 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.095025 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055565
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= 0.626572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505560 13.756978
2 0.626612 17.050986
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.854546271142169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5055 %
Double Excitation Contribution : 18.4945 %
||T1||/||T2|| : 2.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.875926 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.283810 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088566 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159323 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.130845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180561
Printed all double excitations greater than 0.086010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9488 %
Double Excitation Contribution : 5.0512 %
||T1||/||T2|| : 4.3356
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 | 46 | | 0.911893 |
| 2 1 | 1 3 | 31 | | 0.311962 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.049525 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.072116 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.053127 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044950
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506007 13.769144
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506005 13.769105
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 -108.975153175226694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8287 %
Double Excitation Contribution : 18.1713 %
||T1||/||T2|| : 2.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.877750 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280796 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088004 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.157639 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.129149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180918
Printed all double excitations greater than 0.085256
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.639369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4240668504 11.5394459975
2 0.6062439015 16.4967357280
3 0.6318092097 17.1924031523
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.057091647456375
@@ 2 2 -108.874914596399563
@@ 2 3 -108.849349288183816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4340 %
Double Excitation Contribution (+/-): 0.3150 % / 2.2510 %
||T1||/||T2|| : 6.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.947551 |
| 6 5 | 2 2 | 98 | | 0.254976 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041772 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036571 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084235 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033462 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.3729 % / 1.1508 %
||T1||/||T2|| : 8.0393
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 | 46 | | 0.842450 |
| 2 1 | 1 3 | 31 | | 0.485201 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9719 %
Double Excitation Contribution (+/-): 0.4232 % / 2.6049 %
||T1||/||T2|| : 5.6590
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 | 46 | | 0.494705 |
| 2 1 | 1 3 | 31 | | -0.838618 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035916 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058150 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041503 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045127 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034803
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= 0.631809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424077 11.539729
2 0.606256 16.497073
3 0.631828 17.192919
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.849330318680245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4355 %
Double Excitation Contribution (+/-): 0.3148 % / 2.2497 %
||T1||/||T2|| : 6.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.947562 |
| 6 5 | 2 2 | 98 | | 0.254970 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041754 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036551 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084202 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033453 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044438 |
+=============================================================================+
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 : 16.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.3730 % / 1.1510 %
||T1||/||T2|| : 8.0385
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 | 46 | | 0.842206 |
| 2 1 | 1 3 | 31 | | 0.485631 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9741 %
Double Excitation Contribution (+/-): 0.4229 % / 2.6030 %
||T1||/||T2|| : 5.6611
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 | 46 | | 0.495061 |
| 2 1 | 1 3 | 31 | | -0.838418 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | -0.035909 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.058125 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.041469 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.045095 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.037393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034790
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= 0.606256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424122 11.540938
2 0.606366 16.500065
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= 0.606366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424122 11.540942
2 0.606366 16.500060
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 -108.874792414383862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4436 %
Double Excitation Contribution (+/-): 0.3140 % / 2.2425 %
||T1||/||T2|| : 6.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.947611 |
| 6 5 | 2 2 | 98 | | 0.254941 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041667 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036467 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084002 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033404 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.044338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4809 %
Double Excitation Contribution (+/-): 0.3720 % / 1.1471 %
||T1||/||T2|| : 8.0516
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 | 46 | | 0.841523 |
| 2 1 | 1 3 | 31 | | 0.486876 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024650
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424437 11.549506
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424437 11.549515
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 -109.056721601639893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.3096 % / 2.1951 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.947932 |
| 6 5 | 2 2 | 98 | | 0.254737 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041221 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.036049 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.082691 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.033064 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.043509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031652
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
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= 0.642936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5054973200 13.7552817903
2 0.6265375421 17.0489537808
3 0.6354608594 17.2917695950
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.975661177922532
@@ 3 2 -108.854620955746171
@@ 3 3 -108.845697638495949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4604 %
Double Excitation Contribution : 18.5396 %
||T1||/||T2|| : 2.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.875669 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159576 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284228 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088639 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.131059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180511
Printed all double excitations greater than 0.086115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9437 %
Double Excitation Contribution : 5.0563 %
||T1||/||T2|| : 4.3333
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 | 54 | | 0.912262 |
| 3 1 | 1 3 | 31 | | 0.310790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049571 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053211 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072210 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2741 %
Double Excitation Contribution : 7.7259 %
||T1||/||T2|| : 3.4559
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 | 54 | | 0.307704 |
| 3 1 | 1 3 | 31 | | -0.900487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080219 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057734 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096199 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055591
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= 0.635461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505526 13.756050
2 0.626572 17.049885
3 0.635479 17.292258
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.845679696582437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4788 %
Double Excitation Contribution : 18.5212 %
||T1||/||T2|| : 2.0974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.875775 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159467 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.284064 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088609 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180531
Printed all double excitations greater than 0.086073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9450 %
Double Excitation Contribution : 5.0550 %
||T1||/||T2|| : 4.3339
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 | 54 | | 0.911885 |
| 3 1 | 1 3 | 31 | | 0.311924 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049553 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053162 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072151 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2813 %
Double Excitation Contribution : 7.7187 %
||T1||/||T2|| : 3.4577
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 | 54 | | 0.309050 |
| 3 1 | 1 3 | 31 | | -0.900070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080131 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | 16129 | -0.057740 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096117 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.095025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192126
Printed all double excitations greater than 0.055565
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= 0.626572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505560 13.756978
2 0.626612 17.050986
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.854546271142183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5055 %
Double Excitation Contribution : 18.4945 %
||T1||/||T2|| : 2.0993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.875926 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159323 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.283810 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088566 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.130845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.180561
Printed all double excitations greater than 0.086010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9488 %
Double Excitation Contribution : 5.0512 %
||T1||/||T2|| : 4.3356
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 | 54 | | 0.911893 |
| 3 1 | 1 3 | 31 | | 0.311962 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.049525 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.053127 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.072116 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.049340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044950
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506007 13.769144
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506005 13.769105
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 -108.975153175226708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8287 %
Double Excitation Contribution : 18.1713 %
||T1||/||T2|| : 2.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.877750 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.157639 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.280796 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088004 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.129149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180918
Printed all double excitations greater than 0.085256
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
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= 0.639369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4240668504 11.5394459975
2 0.6062439015 16.4967357280
3 0.6318092097 17.1924031523
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.057091647456375
@@ 3 2 -108.874914596399563
@@ 3 3 -108.849349288183774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4340 %
Double Excitation Contribution (+/-): 0.3150 % / 2.2510 %
||T1||/||T2|| : 6.1621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.947551 |
| 7 5 | 2 2 | 98 | | 0.254976 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084235 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033462 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041772 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036571 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197417
Printed all double excitations greater than 0.032037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.3729 % / 1.1508 %
||T1||/||T2|| : 8.0393
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 | 54 | | 0.842450 |
| 3 1 | 1 3 | 31 | | 0.485201 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029018 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9719 %
Double Excitation Contribution (+/-): 0.4232 % / 2.6049 %
||T1||/||T2|| : 5.6590
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 | 54 | | 0.494705 |
| 3 1 | 1 3 | 31 | | -0.838618 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035916 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058150 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045127 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041503 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034803
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= 0.631809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424077 11.539729
2 0.606256 16.497073
3 0.631828 17.192919
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.849330318680188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4355 %
Double Excitation Contribution (+/-): 0.3148 % / 2.2497 %
||T1||/||T2|| : 6.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.947562 |
| 7 5 | 2 2 | 98 | | 0.254970 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084202 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033453 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041754 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036551 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044438 |
+=============================================================================+
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 : 16.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4760 %
Double Excitation Contribution (+/-): 0.3730 % / 1.1510 %
||T1||/||T2|| : 8.0385
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 | 54 | | 0.842206 |
| 3 1 | 1 3 | 31 | | 0.485631 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029017 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9741 %
Double Excitation Contribution (+/-): 0.4229 % / 2.6030 %
||T1||/||T2|| : 5.6611
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 | 54 | | 0.495061 |
| 3 1 | 1 3 | 31 | | -0.838418 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | -0.035909 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.058125 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045095 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.041469 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.037393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196951
Printed all double excitations greater than 0.034790
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= 0.606256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424122 11.540938
2 0.606366 16.500065
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= 0.606366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424122 11.540942
2 0.606366 16.500060
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 -108.874792414383847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4436 %
Double Excitation Contribution (+/-): 0.3140 % / 2.2425 %
||T1||/||T2|| : 6.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.947611 |
| 7 5 | 2 2 | 98 | | 0.254941 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084002 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033404 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041667 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036467 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.044338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197427
Printed all double excitations greater than 0.031978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4809 %
Double Excitation Contribution (+/-): 0.3720 % / 1.1471 %
||T1||/||T2|| : 8.0516
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 | 54 | | 0.841523 |
| 3 1 | 1 3 | 31 | | 0.486876 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.028910 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.028326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198475
Printed all double excitations greater than 0.024650
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424437 11.549506
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.424437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.424437 11.549515
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 -109.056721601639907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution (+/-): 0.3096 % / 2.1951 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.947932 |
| 7 5 | 2 2 | 98 | | 0.254737 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.082691 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.033064 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041221 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.036049 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.043509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031652
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
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= 0.858112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6817994416 18.5527065607
2 0.6871456418 18.6981840670
3 0.7356156883 20.0171211244
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.799359056230955
@@ 4 2 -108.794012856082176
@@ 4 3 -108.745542809606619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3574 %
Double Excitation Contribution : 6.6426 %
||T1||/||T2|| : 3.7489
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 | 40 | | 0.679649 |
| 3 2 | 1 1 | 25 | | 0.679649 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052942 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193243
Printed all double excitations greater than 0.051546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0322 %
Double Excitation Contribution : 5.9678 %
||T1||/||T2|| : 3.9694
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 | 40 | | 0.682264 |
| 3 2 | 1 1 | 25 | | -0.682264 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010466 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010466 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014639 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.011055 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010227 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014639 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010227 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026655 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014525 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.036171 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015542 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014639 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010227 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.011055 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014639 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010227 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017224 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017224 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017224 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017224 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.035360 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010090 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026655 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.036171 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014525 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015542 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.035360 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010090 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.034204 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023408 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020383 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030299 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.010011 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020951 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.043235 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016743 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010019 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.043235 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020078 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.043235 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020078 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030299 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.010011 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020951 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010019 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043235 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016743 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.034204 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023408 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020383 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016429 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010854 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016210 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009807 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.039358 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.017153 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016429 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010854 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010769 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016210 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009807 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.039358 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.017153 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010769 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010657 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010657 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039773 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019125 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036606 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016197 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010786 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012682 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040826 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016197 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012307 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039773 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023345 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013599 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012682 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036606 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016197 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039773 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019125 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039773 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023345 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040826 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016197 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013599 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012307 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.193940
Printed all double excitations greater than 0.009772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3341 %
Double Excitation Contribution : 98.6659 %
||T1||/||T2|| : 0.1163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.105193 |
| 8 5 | 1 2 | 63 | | 0.026569 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.337678 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.862582 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215509 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.023101
Printed all double excitations greater than 0.198661
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= 0.735616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682434 18.569984
2 0.687801 18.716022
3 0.740042 20.137579
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= 0.740042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682415 18.569469
2 0.687778 18.715394
3 0.739889 20.133413
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= 0.739889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682416 18.569487
2 0.687779 18.715413
3 0.739895 20.133557
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 -108.741263856519964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4467 %
Double Excitation Contribution : 6.5533 %
||T1||/||T2|| : 3.7762
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 | 40 | | 0.679971 |
| 3 2 | 1 1 | 25 | | 0.679971 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052409 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193336
Printed all double excitations greater than 0.051199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1120 %
Double Excitation Contribution : 5.8880 %
||T1||/||T2|| : 3.9980
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 | 40 | | 0.682550 |
| 3 2 | 1 1 | 25 | | -0.682550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010464 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010464 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014611 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010418 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010978 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010206 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014611 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010418 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010206 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026567 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014494 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035713 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015394 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014611 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010206 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010418 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010978 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014611 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010206 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010418 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017180 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017180 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017180 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017180 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034988 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.010009 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026567 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035713 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014494 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015394 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034988 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.010009 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033950 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023229 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020343 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030124 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009996 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020880 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009745 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042924 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012205 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016668 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010006 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042924 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019996 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042924 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019996 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030124 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009996 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020880 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009745 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010006 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042924 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012205 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016668 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033950 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023229 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020343 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016264 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010808 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016156 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009786 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038848 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016985 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016264 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010808 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010753 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016156 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009786 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038848 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016985 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010753 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010661 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010661 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039148 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.019011 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036413 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016180 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010756 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012538 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040547 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016180 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012278 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039148 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023145 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013549 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012538 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036413 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016180 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039148 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.019011 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039148 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023145 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040547 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016180 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013549 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012278 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194023
Printed all double excitations greater than 0.009706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3839 %
Double Excitation Contribution : 98.6161 %
||T1||/||T2|| : 0.1185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | -0.107689 |
| 8 5 | 1 2 | 63 | | 0.027149 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.342113 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.860372 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.215873 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.215873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.023528
Printed all double excitations greater than 0.198611
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= 0.687779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682667 18.576323
2 0.688043 18.722589
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= 0.688043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682666 18.576293
2 0.688041 18.722559
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 -108.793117110938311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4796 %
Double Excitation Contribution : 6.5204 %
||T1||/||T2|| : 3.7864
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 | 40 | | 0.680090 |
| 3 2 | 1 1 | 25 | | 0.680090 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052146 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193370
Printed all double excitations greater than 0.051070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1431 %
Double Excitation Contribution : 5.8569 %
||T1||/||T2|| : 4.0092
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 | 40 | | 0.682662 |
| 3 2 | 1 1 | 25 | | -0.682662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010463 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010463 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | 0.014598 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | 0.010417 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | 0.010946 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | 0.010197 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.014598 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.010417 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.010197 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.026530 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | -0.014482 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.035528 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | -0.015332 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.014598 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.010197 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.010417 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | -0.010946 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | 0.014598 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | 0.010197 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | 0.010417 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | 0.017161 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.017161 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.017161 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | -0.017161 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | -0.034839 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | -0.009975 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.026530 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.035528 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | 0.014482 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | 0.015332 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | 0.034839 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | 0.009975 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.033847 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023156 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020324 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.030053 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | 0.009988 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020850 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | 0.009737 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.042799 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.012204 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016637 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | 0.010001 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.042799 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.019961 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.042799 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.019961 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.030053 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | -0.009988 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020850 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | -0.009737 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | -0.010001 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042799 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.012204 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016637 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.033847 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023156 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020324 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.016207 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | 0.010789 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016135 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | 0.009777 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.038645 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | 0.016917 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.016207 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | -0.010789 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.010746 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016135 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | -0.009777 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.038645 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | -0.016917 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.010746 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010662 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010662 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.038919 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | -0.018967 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | -0.036338 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.016173 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010744 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.012492 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.040441 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.016173 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012268 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.038919 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | -0.023069 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013530 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.012492 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | 0.036338 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.016173 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.038919 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | 0.018967 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.038919 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | 0.023069 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.040441 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.016173 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013530 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012268 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.194055
Printed all double excitations greater than 0.009680
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682692 18.577005
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.798466121496475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4814 %
Double Excitation Contribution : 6.5186 %
||T1||/||T2|| : 3.7869
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 | 40 | | 0.680096 |
| 3 2 | 1 1 | 25 | | 0.680096 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.052150 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.052150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193372
Printed all double excitations greater than 0.051063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
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= 0.841115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6760345964 18.3958371423
2 0.6873566727 18.7039265092
3 0.7103415370 19.3293764825
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.805123901458472
@@ 4 2 -108.793801825210380
@@ 4 3 -108.770816960914146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1009 %
Double Excitation Contribution (+/-): 0.2818 % / 1.6174 %
||T1||/||T2|| : 7.1872
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 | 40 | | 0.695998 |
| 3 2 | 1 1 | 25 | | 0.695998 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.039036 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027562
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9235 %
Double Excitation Contribution (+/-): 0.3074 % / 1.7691 %
||T1||/||T2|| : 6.8672
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 | 40 | | 0.696266 |
| 3 2 | 1 1 | 25 | | -0.696266 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039767 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028820
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3654 %
Double Excitation Contribution (+/-): 0.7879 % / 98.8466 %
||T1||/||T2|| : 0.0606
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 | 40 | | 0.042387 |
| 3 2 | 1 1 | 25 | | -0.042387 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.327460 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.855927 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229243 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.012090
Printed all double excitations greater than 0.199634
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= 0.710342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676710 18.414207
2 0.688051 18.722807
3 0.715210 19.461841
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= 0.715210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676696 18.413836
2 0.688037 18.722439
3 0.715036 19.457131
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= 0.715036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676697 18.413850
2 0.688037 18.722452
3 0.715043 19.457299
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 -108.766115891000027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1501 %
Double Excitation Contribution (+/-): 0.2784 % / 1.5716 %
||T1||/||T2|| : 7.2839
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 | 40 | | 0.696166 |
| 3 2 | 1 1 | 25 | | 0.696166 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037607 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9676 %
Double Excitation Contribution (+/-): 0.3036 % / 1.7287 %
||T1||/||T2|| : 6.9429
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 | 40 | | 0.696420 |
| 3 2 | 1 1 | 25 | | -0.696420 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038773 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197957
Printed all double excitations greater than 0.028512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2083 %
Double Excitation Contribution (+/-): 0.7878 % / 99.0039 %
||T1||/||T2|| : 0.0457
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 | 40 | | 0.031895 |
| 3 2 | 1 1 | 25 | | -0.031895 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.332650 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.854822 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | -0.229713 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | -0.229713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.009128
Printed all double excitations greater than 0.199792
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= 0.688037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676817 18.417137
2 0.688162 18.725842
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= 0.688162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676817 18.417128
2 0.688162 18.725833
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 -108.792996785390642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1531 %
Double Excitation Contribution (+/-): 0.2779 % / 1.5690 %
||T1||/||T2|| : 7.2901
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 | 40 | | 0.696176 |
| 3 2 | 1 1 | 25 | | 0.696176 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9711 %
Double Excitation Contribution (+/-): 0.3030 % / 1.7259 %
||T1||/||T2|| : 6.9489
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 | 40 | | 0.696432 |
| 3 2 | 1 1 | 25 | | -0.696432 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.038747 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.038747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197961
Printed all double excitations greater than 0.028488
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676817
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676848 18.417974
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.804310393811377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1531 %
Double Excitation Contribution (+/-): 0.2779 % / 1.5690 %
||T1||/||T2|| : 7.2901
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 | 40 | | 0.696176 |
| 3 2 | 1 1 | 25 | | 0.696176 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.037585 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.037585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027180
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
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= 0.618071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4093273716 11.1383643757
2 0.5676749958 15.4472224164
3 0.6085286275 16.5589062846
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.071831126297695
@@ 5 2 -108.913483502100490
@@ 5 3 -108.872629870415750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9188 %
Double Excitation Contribution : 4.0812 %
||T1||/||T2|| : 4.8480
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 | 85 | | -0.672881 |
| 7 3 | 1 1 | 101 | | 0.672881 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9872 %
Double Excitation Contribution : 5.0128 %
||T1||/||T2|| : 4.3530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.355133 |
| 5 1 | 1 3 | 57 | | 0.353199 |
| 6 2 | 1 1 | 85 | | 0.577970 |
| 7 3 | 1 1 | 101 | | 0.577970 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058109 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194923
Printed all double excitations greater than 0.044779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5526 %
Double Excitation Contribution : 7.4474 %
||T1||/||T2|| : 3.5253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.875084 |
| 6 2 | 1 1 | 85 | | -0.237450 |
| 7 3 | 1 1 | 101 | | -0.237450 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074252 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057978 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098703 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054580
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= 0.608529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409376 11.139694
2 0.567756 15.449440
3 0.608560 16.559768
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.872598193106185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9188 %
Double Excitation Contribution : 4.0812 %
||T1||/||T2|| : 4.8480
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 | 85 | | -0.672881 |
| 7 3 | 1 1 | 101 | | 0.672881 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.069051 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.069051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195876
Printed all double excitations greater than 0.040404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9889 %
Double Excitation Contribution : 5.0111 %
||T1||/||T2|| : 4.3538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.355150 |
| 5 1 | 1 3 | 57 | | 0.353831 |
| 6 2 | 1 1 | 85 | | 0.577781 |
| 7 3 | 1 1 | 101 | | 0.577781 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058081 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5599 %
Double Excitation Contribution : 7.4401 %
||T1||/||T2|| : 3.5271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.874850 |
| 6 2 | 1 1 | 85 | | -0.237864 |
| 7 3 | 1 1 | 101 | | -0.237864 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.074172 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057930 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.098641 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.098641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192416
Printed all double excitations greater than 0.054553
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= 0.567756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409595 11.145648
2 0.568093 15.458585
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= 0.568093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409593 11.145602
2 0.568090 15.458518
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 -108.913068414062764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8546
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 | 85 | | -0.672907 |
| 7 3 | 1 1 | 101 | | 0.672907 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.068784 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.068784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9942 %
Double Excitation Contribution : 5.0058 %
||T1||/||T2|| : 4.3563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.356055 |
| 5 1 | 1 3 | 57 | | 0.356414 |
| 6 2 | 1 1 | 85 | | 0.576751 |
| 7 3 | 1 1 | 101 | | 0.576751 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057829 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044747
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410378 11.166956
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410375 11.166862
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 -109.070783856018522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9622 %
Double Excitation Contribution : 4.0378 %
||T1||/||T2|| : 4.8750
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 | 85 | | -0.672977 |
| 7 3 | 1 1 | 101 | | 0.672977 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067980 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040189
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
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= 0.583864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3161363687 8.6025081919
2 0.3586236399 9.7586456529
3 0.5783035040 15.7364388373
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.165022129158373
@@ 5 2 -109.122534857946491
@@ 5 3 -108.902854993876119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.1655 % / 0.4987 %
||T1||/||T2|| : 12.2300
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 | 85 | | 0.668723 |
| 6 2 | 2 1 | 86 | | 0.209764 |
| 7 3 | 1 1 | 101 | | 0.668723 |
| 7 3 | 2 1 | 102 | | 0.209764 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2965 %
Double Excitation Contribution (+/-): 0.1219 % / 0.5816 %
||T1||/||T2|| : 11.8807
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 | 85 | | 0.675101 |
| 7 3 | 1 1 | 101 | | -0.675101 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0559 %
Double Excitation Contribution (+/-): 0.3895 % / 1.5546 %
||T1||/||T2|| : 7.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259280 |
| 5 1 | 1 3 | 57 | | 0.929587 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027886
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= 0.578304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316147 8.602801
2 0.358640 9.759102
3 0.578297 15.736269
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 -108.902861220827361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3359 %
Double Excitation Contribution (+/-): 0.1654 % / 0.4987 %
||T1||/||T2|| : 12.2300
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 | 85 | | 0.668723 |
| 6 2 | 2 1 | 86 | | 0.209765 |
| 7 3 | 1 1 | 101 | | 0.668723 |
| 7 3 | 2 1 | 102 | | 0.209765 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003372 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003372 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006231 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008434 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005502 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004071 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004725 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003788 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003506 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011210 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003684 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006517 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003425 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004071 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004725 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003788 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003506 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003684 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006517 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003425 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003705 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003287 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008434 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009042 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005502 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005478 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011210 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006231 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006043 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005568 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003356 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004118 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009309 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005359 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003912 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009309 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005359 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003912 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003530 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003530 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008271 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004107 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004508 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004035 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003754 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003664 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003801 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004379 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008271 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003383 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004107 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007926 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004302 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003947 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004243 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010594 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004722 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009836 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003566 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006392 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006496 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003665 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009836 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003566 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006392 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004218 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004118 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009309 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005359 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003912 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009309 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005359 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003912 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003530 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003530 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004508 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004035 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003754 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003664 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008271 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004107 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003801 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004379 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008271 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003383 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004107 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009836 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003566 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006392 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003947 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006496 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003665 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007926 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004302 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004243 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010594 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004722 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009836 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003566 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006392 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004218 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009042 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005478 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006043 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005568 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003705 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003356 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.003260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2965 %
Double Excitation Contribution (+/-): 0.1219 % / 0.5816 %
||T1||/||T2|| : 11.8807
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 | 85 | | 0.675101 |
| 7 3 | 1 1 | 101 | | -0.675101 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006068 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011674 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004131 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007053 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004998 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008393 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003708 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007062 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004336 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004793 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004114 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003788 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004195 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004852 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003741 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011262 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003845 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006037 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003456 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004998 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004336 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004852 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003741 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003845 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.006037 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003456 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004793 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003788 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004195 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006098 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003664 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011674 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005411 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004131 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007053 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011262 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006068 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008393 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003708 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007062 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004114 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004202 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009454 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005611 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003933 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004444 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003744 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003522 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005060 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004649 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004228 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003876 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003580 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004470 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004316 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008160 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003447 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004101 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008382 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004412 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004012 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005101 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004602 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010932 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004756 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009694 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003485 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006332 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004202 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004444 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003744 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009454 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005611 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003933 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003522 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005060 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004649 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004228 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003876 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003580 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004470 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004316 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008160 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003447 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004101 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004012 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005101 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008382 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004412 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004602 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010932 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004756 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009694 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003485 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006332 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004222 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004376 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005158 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003835 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005127 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005000 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005598 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004021 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006000 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004124 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004376 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005158 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003835 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005127 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006098 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005000 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003664 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005411 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005598 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004021 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006000 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.003355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0559 %
Double Excitation Contribution (+/-): 0.3895 % / 1.5546 %
||T1||/||T2|| : 7.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.259280 |
| 5 1 | 1 3 | 57 | | 0.929587 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.029252 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.044023 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.044023 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.028381 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.028381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027886
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= 0.358640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316663 8.616828
2 0.359368 9.778902
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= 0.359368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316661 8.616795
2 0.359366 9.778851
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 -109.121792320842687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3402 %
Double Excitation Contribution (+/-): 0.1646 % / 0.4952 %
||T1||/||T2|| : 12.2699
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 | 85 | | 0.668625 |
| 6 2 | 2 1 | 86 | | 0.210028 |
| 7 3 | 1 1 | 101 | | 0.668625 |
| 7 3 | 2 1 | 102 | | 0.210028 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003371 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003371 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006199 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008341 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005468 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004040 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004702 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003518 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003733 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003484 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011112 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003646 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006463 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003412 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003518 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004040 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004702 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003733 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003484 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003646 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006463 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003412 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003693 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003276 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008341 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009029 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005468 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005489 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011112 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006199 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006004 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005548 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003348 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003254 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003254 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009279 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005354 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003908 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009279 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005354 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003908 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003525 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003525 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008227 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004105 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005331 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004486 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003751 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003656 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003773 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004338 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008227 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003375 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004105 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007859 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004273 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003942 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004203 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010542 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004703 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009804 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003559 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006386 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006477 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003662 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009804 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003559 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006386 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004209 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009279 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005354 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003908 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009279 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005354 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003908 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003525 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003525 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005331 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004486 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003751 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003656 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008227 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004105 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003773 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004338 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008227 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003375 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004105 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009804 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003559 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006386 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003942 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006477 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003662 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007859 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004273 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004203 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010542 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004703 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009804 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003559 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006386 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004209 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003518 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003518 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009029 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005489 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006004 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005548 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003693 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003348 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3006 %
Double Excitation Contribution (+/-): 0.1209 % / 0.5785 %
||T1||/||T2|| : 11.9155
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 | 85 | | 0.675041 |
| 7 3 | 1 1 | 101 | | -0.675041 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003348 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003348 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006034 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011682 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004169 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007080 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004967 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008347 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003714 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007048 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004308 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004780 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004107 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003775 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004184 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004793 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003723 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011158 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003805 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005986 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003446 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004967 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004308 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004793 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | -0.003723 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003805 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005986 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003446 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004780 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003775 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004184 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006007 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003642 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011682 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005371 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007080 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011158 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006034 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008347 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003714 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007048 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004107 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004201 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009421 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005607 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003929 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004433 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003743 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003515 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005037 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004628 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004217 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003873 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003573 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004442 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004280 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008114 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003441 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004099 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008321 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004388 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004007 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005088 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004559 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010882 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004738 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009657 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003475 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006324 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004210 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004201 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004433 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003743 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009421 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005607 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003929 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | 0.003515 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.005037 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004628 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004217 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003873 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003573 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004442 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004280 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.008114 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003441 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004099 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004007 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005088 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008321 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004388 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004559 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010882 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004738 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009657 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003475 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006324 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004210 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004361 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005140 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003832 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.005098 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.004964 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005595 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004004 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005978 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004120 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004361 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005140 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003832 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.005098 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.006007 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.004964 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003642 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005371 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005595 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004004 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005978 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003345
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316757 8.619395
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.164401541595367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3409 %
Double Excitation Contribution (+/-): 0.1644 % / 0.4946 %
||T1||/||T2|| : 12.2772
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 | 85 | | 0.668622 |
| 6 2 | 2 1 | 86 | | 0.210035 |
| 7 3 | 1 1 | 101 | | 0.668622 |
| 7 3 | 2 1 | 102 | | 0.210035 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003370 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003370 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006193 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008325 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005462 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004038 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004696 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003516 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003725 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003481 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011095 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003640 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006455 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003410 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003516 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004038 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004696 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003725 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003481 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003640 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006455 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | -0.003410 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003689 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003273 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008325 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009025 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005462 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005491 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011095 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.006193 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005991 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005544 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003251 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003251 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004115 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009272 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005353 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003907 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009272 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.005353 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.003907 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003523 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003523 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008221 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.004106 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005327 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004482 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004021 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003750 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003654 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003769 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004333 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008221 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003374 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004106 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007852 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004270 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.003940 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004196 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010536 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004700 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009799 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003558 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006385 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006471 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003661 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009799 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003558 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006385 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004206 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004115 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009272 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.005353 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.003907 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009272 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005353 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.003907 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003523 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003523 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005327 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004482 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004021 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003750 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003654 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008221 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.004106 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003769 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004333 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008221 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003374 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004106 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009799 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003558 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006385 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.003940 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006471 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003661 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007852 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004270 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004196 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010536 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004700 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009799 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003558 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006385 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004206 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003516 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003516 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009025 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005491 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005991 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005544 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003689 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.745365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3662444724 9.9660190529
2 0.6686785729 18.1956695604
3 0.7407363851 20.1564623734
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.114914025487721
@@ 6 2 -108.812479924964492
@@ 6 3 -108.740422112771313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5199 %
Double Excitation Contribution : 7.4801 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933026 |
| 6 1 | 2 3 | 34 | | 0.216683 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098928 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057176 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154570 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution : 5.6350 %
||T1||/||T2|| : 4.0922
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 | 49 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055345 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6481 %
Double Excitation Contribution : 11.3519 %
||T1||/||T2|| : 2.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.900907 |
| 6 1 | 2 3 | 34 | | -0.250345 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134867 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123847 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071590 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067847 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067385
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= 0.740736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366251 9.966205
2 0.668699 18.196230
3 0.740748 20.156773
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.740410706726351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5206 %
Double Excitation Contribution : 7.4794 %
||T1||/||T2|| : 3.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933028 |
| 6 1 | 2 3 | 34 | | 0.216691 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098924 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057174 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154563 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution : 5.6350 %
||T1||/||T2|| : 4.0922
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 | 49 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053857 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055343 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063538 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057363 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.066010 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6539 %
Double Excitation Contribution : 11.3461 %
||T1||/||T2|| : 2.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.900945 |
| 6 1 | 2 3 | 34 | | -0.250323 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.134825 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.123806 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | 24466 | 0.071575 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.067814 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.093344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188312
Printed all double excitations greater than 0.067368
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= 0.668699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366384 9.969823
2 0.669087 18.206789
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= 0.669087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366384 9.969824
2 0.669086 18.206744
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 -108.812072935453216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5693 %
Double Excitation Contribution : 7.4307 %
||T1||/||T2|| : 3.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933287 |
| 6 1 | 2 3 | 34 | | 0.216700 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.098458 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.057019 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.153930 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4040 %
Double Excitation Contribution : 5.5960 %
||T1||/||T2|| : 4.1073
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 | 49 | | 0.962061 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053676 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054909 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063214 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.057026 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065773 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194323
Printed all double excitations greater than 0.047312
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366923 9.984489
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366923 9.984471
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 -109.114235940020791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7401 %
Double Excitation Contribution : 7.2599 %
||T1||/||T2|| : 3.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.934186 |
| 6 1 | 2 3 | 34 | | 0.216777 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096865 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.056448 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.151694 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.055670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053889
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.733737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3171036078 8.6288281054
2 0.6601524580 17.9636621715
3 0.7283487116 19.8193766295
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.164054890103344
@@ 6 2 -108.821006039886171
@@ 6 3 -108.752809786301583
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 : 98.4169 %
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
||T1||/||T2|| : 7.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955638 |
| 6 1 | 2 3 | 34 | | 0.252312 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055789 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031477 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3106 %
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
||T1||/||T2|| : 7.6285
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 | 49 | | 0.967614 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4411 %
Double Excitation Contribution (+/-): 0.2867 % / 3.2722 %
||T1||/||T2|| : 5.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.878747 |
| 6 1 | 2 3 | 34 | | -0.388484 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060691 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055465 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044802 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066895 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037730
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= 0.728349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317105 8.628862
2 0.660166 17.964030
3 0.728357 19.819608
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.752801276549178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4169 %
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
||T1||/||T2|| : 7.8846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955638 |
| 6 1 | 2 3 | 34 | | 0.252312 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055788 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031476 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3106 %
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
||T1||/||T2|| : 7.6285
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 | 49 | | 0.967609 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030125 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031317 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028688 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026587 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4428 %
Double Excitation Contribution (+/-): 0.2866 % / 3.2706 %
||T1||/||T2|| : 5.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.878765 |
| 6 1 | 2 3 | 34 | | -0.388454 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.060668 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.055446 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.044790 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.066876 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.051618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
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= 0.660166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317251 8.632839
2 0.660519 17.973632
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= 0.660519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317251 8.632838
2 0.660518 17.973609
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 -108.820640513203244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4250 %
Double Excitation Contribution (+/-): 0.3011 % / 1.2739 %
||T1||/||T2|| : 7.9052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955689 |
| 6 1 | 2 3 | 34 | | 0.252291 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055584 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031382 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3234 %
Double Excitation Contribution (+/-): 0.3658 % / 1.3108 %
||T1||/||T2|| : 7.6579
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 | 49 | | 0.967577 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029884 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031147 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028529 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026460 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025897
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317908 8.650726
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317908 8.650722
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 -109.163250300331882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.2952 % / 1.2453 %
||T1||/||T2|| : 7.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955898 |
| 6 1 | 2 3 | 34 | | 0.252211 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.054665 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030999 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024823
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
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= 0.745365
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3662444724 9.9660190529
2 0.6686785729 18.1956695604
3 0.7407363851 20.1564623734
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.114914025487735
@@ 7 2 -108.812479924964506
@@ 7 3 -108.740422112771242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5199 %
Double Excitation Contribution : 7.4801 %
||T1||/||T2|| : 3.5169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933026 |
| 7 1 | 2 3 | 34 | | 0.216683 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154570 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057176 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098928 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution : 5.6350 %
||T1||/||T2|| : 4.0922
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 | 57 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050777 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055345 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6481 %
Double Excitation Contribution : 11.3519 %
||T1||/||T2|| : 2.7945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.900907 |
| 7 1 | 2 3 | 34 | | -0.250345 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123847 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134867 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093365 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071590 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188306
Printed all double excitations greater than 0.067385
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= 0.740736
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366251 9.966205
2 0.668699 18.196230
3 0.740748 20.156773
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.740410706726280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5206 %
Double Excitation Contribution : 7.4794 %
||T1||/||T2|| : 3.5171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933028 |
| 7 1 | 2 3 | 34 | | 0.216691 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154563 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057174 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098924 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192375
Printed all double excitations greater than 0.054697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3650 %
Double Excitation Contribution : 5.6350 %
||T1||/||T2|| : 4.0922
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 | 57 | | 0.961873 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050776 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053857 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055343 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.066010 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051791 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057363 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194283
Printed all double excitations greater than 0.047476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6539 %
Double Excitation Contribution : 11.3461 %
||T1||/||T2|| : 2.7953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.900945 |
| 7 1 | 2 3 | 34 | | -0.250323 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.123806 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.134825 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.093344 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | 32461 | 0.071575 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.067814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188312
Printed all double excitations greater than 0.067368
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= 0.668699
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366384 9.969823
2 0.669087 18.206789
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= 0.669087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366384 9.969824
2 0.669086 18.206744
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 -108.812072935453230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5693 %
Double Excitation Contribution : 7.4307 %
||T1||/||T2|| : 3.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933287 |
| 7 1 | 2 3 | 34 | | 0.216700 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.153930 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.057019 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.098458 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.192426
Printed all double excitations greater than 0.054519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4040 %
Double Excitation Contribution : 5.5960 %
||T1||/||T2|| : 4.1073
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 | 57 | | 0.962061 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050378 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053676 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054909 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065773 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051537 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.057026 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194323
Printed all double excitations greater than 0.047312
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366923 9.984489
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366923
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366923 9.984471
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 -109.114235940020791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7401 %
Double Excitation Contribution : 7.2599 %
||T1||/||T2|| : 3.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.934186 |
| 7 1 | 2 3 | 34 | | 0.216777 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.151694 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.056448 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096865 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.055670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192603
Printed all double excitations greater than 0.053889
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
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= 0.733737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3171036078 8.6288281054
2 0.6601524580 17.9636621715
3 0.7283487116 19.8193766295
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.164054890103358
@@ 7 2 -108.821006039886214
@@ 7 3 -108.752809786301526
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 : 98.4169 %
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
||T1||/||T2|| : 7.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955638 |
| 7 1 | 2 3 | 34 | | 0.252312 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031477 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030728 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3106 %
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
||T1||/||T2|| : 7.6285
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 | 57 | | 0.967614 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4411 %
Double Excitation Contribution (+/-): 0.2867 % / 3.2722 %
||T1||/||T2|| : 5.2056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.878747 |
| 7 1 | 2 3 | 34 | | -0.388484 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055465 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044802 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060691 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051632 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196409
Printed all double excitations greater than 0.037730
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= 0.728349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317105 8.628862
2 0.660166 17.964030
3 0.728357 19.819608
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.752801276549121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4169 %
Double Excitation Contribution (+/-): 0.3026 % / 1.2805 %
||T1||/||T2|| : 7.8846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955638 |
| 7 1 | 2 3 | 34 | | 0.252312 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031476 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030729 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3106 %
Double Excitation Contribution (+/-): 0.3684 % / 1.3210 %
||T1||/||T2|| : 7.6285
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 | 57 | | 0.967609 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030125 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026587 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028688 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198303
Printed all double excitations greater than 0.025995
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4428 %
Double Excitation Contribution (+/-): 0.2866 % / 3.2706 %
||T1||/||T2|| : 5.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.878765 |
| 7 1 | 2 3 | 34 | | -0.388454 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.055446 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.044790 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.060668 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.051618 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.066876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
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= 0.660166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317251 8.632839
2 0.660519 17.973632
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= 0.660519
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317251 8.632838
2 0.660518 17.973609
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 -108.820640513203273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4250 %
Double Excitation Contribution (+/-): 0.3011 % / 1.2739 %
||T1||/||T2|| : 7.9052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955689 |
| 7 1 | 2 3 | 34 | | 0.252291 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031382 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030603 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3234 %
Double Excitation Contribution (+/-): 0.3658 % / 1.3108 %
||T1||/||T2|| : 7.6579
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 | 57 | | 0.967577 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029884 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026460 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026686 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028529 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198316
Printed all double excitations greater than 0.025897
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317251
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317908 8.650726
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317908 8.650722
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 -109.163250300331896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.2952 % / 1.2453 %
||T1||/||T2|| : 7.9947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955898 |
| 7 1 | 2 3 | 34 | | 0.252211 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030999 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030073 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.054665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024823
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
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= 0.851886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3939595014 10.7201833544
2 0.4079303600 11.1003497579
3 0.8396071494 22.8468727285
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.087198996523540
@@ 8 2 -109.073228137838285
@@ 8 3 -108.641551348448544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2883 %
Double Excitation Contribution : 2.7117 %
||T1||/||T2|| : 5.9898
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 | 41 | | -0.674166 |
| 7 2 | 1 1 | 25 | | 0.674166 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006663 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006663 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011068 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008220 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007823 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007800 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010104 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007663 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010448 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014829 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011655 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010003 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007105 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007459 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009971 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011943 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010104 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007663 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010448 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011072 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009971 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014829 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011655 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010003 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007105 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011943 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007823 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007800 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011068 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008220 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018632 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011042 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018632 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011042 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009771 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009586 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007007 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016671 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008174 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016671 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008174 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020006 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020006 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009114 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018632 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011042 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018632 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011042 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016671 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008174 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009771 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009586 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007007 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016671 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008174 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020006 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020006 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009114 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010104 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007663 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009401 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006962 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009969 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008647 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013214 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010448 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007730 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008635 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010668 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011943 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012236 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012226 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016717 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009829 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007082 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008715 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010104 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007663 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012226 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016717 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009829 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010448 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007730 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010668 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011943 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009401 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006962 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012236 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007082 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013214 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008635 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008715 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009969 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008647 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.006587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8599 %
Double Excitation Contribution : 4.1401 %
||T1||/||T2|| : 4.8119
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 | 41 | | 0.672756 |
| 7 2 | 1 1 | 25 | | 0.672756 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070547 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195816
Printed all double excitations greater than 0.040694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2102 %
Double Excitation Contribution : 8.7898 %
||T1||/||T2|| : 3.2213
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 | 42 | | 0.653241 |
| 7 2 | 2 1 | 26 | | 0.653151 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063719 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063713 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.077033 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065228 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062391 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062399 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065238 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.077040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.191008
Printed all double excitations greater than 0.059295
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= 0.839607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394027 10.722032
2 0.408012 11.102559
3 0.839683 22.848924
Converged root to diff. -0.000075 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.641475980499692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2890 %
Double Excitation Contribution : 2.7110 %
||T1||/||T2|| : 5.9905
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 | 41 | | -0.674167 |
| 7 2 | 1 1 | 25 | | 0.674167 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006662 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006662 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011065 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007822 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007802 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008231 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010103 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007662 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010444 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011657 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010004 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010944 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007107 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007460 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018971 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011073 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010944 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009973 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011941 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008295 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010103 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007662 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010444 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007459 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018971 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011073 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010944 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009973 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011657 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010004 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010944 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007107 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011941 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008295 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007822 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007802 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008231 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011065 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008219 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008340 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018630 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011041 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007622 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018630 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011041 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007622 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009769 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009584 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008736 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007921 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007005 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016667 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008175 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016667 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008175 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010118 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010118 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020003 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007104 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020003 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007104 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012828 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012828 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009112 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008340 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018630 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011041 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007622 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018630 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011041 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007622 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016667 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008175 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009769 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009584 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008736 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007921 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007005 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016667 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008175 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020003 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007104 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010118 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010118 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012828 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020003 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007104 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012828 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009112 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010103 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007662 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009404 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010944 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006967 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009965 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008646 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013209 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011098 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010444 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007728 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008634 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010664 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011941 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008295 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.012227 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007155 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.012211 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016718 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010944 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009832 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007080 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008711 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010103 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007662 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.012211 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016718 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010944 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009832 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011098 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010444 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007728 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010664 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011941 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009404 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010944 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006967 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008295 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.012227 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007080 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013209 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008634 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008711 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009965 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008646 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.006586
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 : 95.8628 %
Double Excitation Contribution : 4.1372 %
||T1||/||T2|| : 4.8137
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 | 41 | | 0.672762 |
| 7 2 | 1 1 | 25 | | 0.672762 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070478 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195819
Printed all double excitations greater than 0.040680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2258 %
Double Excitation Contribution : 8.7742 %
||T1||/||T2|| : 3.2245
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 | 42 | | 0.653294 |
| 7 2 | 2 1 | 26 | | 0.653206 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.063678 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.063671 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.076937 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.065110 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.062332 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.062340 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.065119 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.076945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059242
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= 0.408012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396065 10.777470
2 0.410386 11.167168
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= 0.410386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396056 10.777226
2 0.410375 11.166882
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 -109.070783110975853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3094 %
Double Excitation Contribution : 2.6906 %
||T1||/||T2|| : 6.0139
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 | 41 | | -0.674096 |
| 7 2 | 1 1 | 25 | | 0.674096 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006639 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006639 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008232 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007819 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010051 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014827 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011744 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007187 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007486 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018969 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010029 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010051 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007486 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018969 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010029 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014827 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011744 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007187 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007819 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008232 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018527 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018527 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009678 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009492 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008670 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006973 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016492 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008172 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016492 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008172 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010082 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010082 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019883 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007079 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019883 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007079 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012808 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012808 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009061 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018527 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018527 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016492 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008172 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009678 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009492 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008670 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006973 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016492 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008172 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019883 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007079 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010082 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010082 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012808 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019883 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007079 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012808 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009061 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010051 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009522 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007079 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009819 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008612 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013052 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010775 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007639 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008611 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010490 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011994 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007120 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011766 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016747 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009922 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007036 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008601 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010051 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011766 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016747 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009922 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010775 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007639 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010490 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009522 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007079 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011994 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007036 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013052 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008611 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008601 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009819 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008612 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.006561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9626 %
Double Excitation Contribution : 4.0374 %
||T1||/||T2|| : 4.8753
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 | 41 | | 0.672978 |
| 7 2 | 1 1 | 25 | | 0.672978 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067970 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.195921
Printed all double excitations greater than 0.040187
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396112 10.778754
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.085046550897076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3098 %
Double Excitation Contribution : 2.6902 %
||T1||/||T2|| : 6.0143
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 | 41 | | -0.674095 |
| 7 2 | 1 1 | 25 | | 0.674095 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.006638 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.006638 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011034 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008231 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007801 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007820 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008233 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010050 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007652 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010334 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.014830 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011741 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010092 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010926 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007189 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007489 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018967 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011128 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010926 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010031 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011871 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008275 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010050 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007652 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010334 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007489 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018967 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011128 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010926 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010031 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.014830 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011741 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010092 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010926 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007189 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011871 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008275 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007801 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007820 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008233 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011034 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008231 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008337 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018524 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011028 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007611 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018524 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.011028 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007611 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009677 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009489 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008669 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007912 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.006971 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.016491 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008173 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.016491 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008173 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010081 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.010081 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019882 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | 0.007080 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019882 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | 0.007080 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012809 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.012809 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008337 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018524 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.011028 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007611 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018524 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011028 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007611 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.016491 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008173 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009677 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009489 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008669 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007912 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.006971 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.016491 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008173 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019882 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | -0.007080 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.010081 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010081 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012809 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019882 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007080 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.012809 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010050 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007652 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009520 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010926 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007082 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009813 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008611 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013046 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010769 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010334 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | -0.007638 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010488 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011871 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008275 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.011988 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007119 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.011758 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016746 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010926 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009924 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.007034 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008597 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010050 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007652 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.011758 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016746 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010926 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009924 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010769 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010334 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.007638 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010488 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011871 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009520 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010926 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007082 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008275 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.011988 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.007034 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013046 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008597 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009813 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008611 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.006561
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
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= 0.843271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3576033563 9.7308823235
2 0.3868207636 10.5259284199
3 0.7899347292 21.4952174176
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.123555141557929
@@ 8 2 -109.094337734231388
@@ 8 3 -108.691223768653629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2911 %
Double Excitation Contribution (+/-): 0.1232 % / 0.5857 %
||T1||/||T2|| : 11.8350
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 | 41 | | 0.675192 |
| 7 2 | 1 1 | 25 | | 0.675191 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005426 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004394 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005630 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004132 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007863 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007245 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004173 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006221 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007863 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003692 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007245 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005463 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004173 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005630 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004132 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005426 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004394 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009497 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005617 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003939 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004458 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005088 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004677 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004243 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003879 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003589 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008224 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004102 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004520 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004361 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008464 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004444 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004018 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005115 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004659 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010994 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004777 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004043 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009742 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003497 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006341 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004237 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004458 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009497 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005617 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003939 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008224 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004102 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005088 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004677 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004243 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003879 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003589 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004520 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004361 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009742 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003497 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004018 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005115 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006341 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008464 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004444 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004659 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010994 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004778 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004043 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004237 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004395 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005179 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003839 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004357 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006282 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004940 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005166 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003766 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004122 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005040 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006028 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004130 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003908 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006111 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003555 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008586 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006085 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003521 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003470 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004376 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004395 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005179 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003839 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008586 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006085 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003521 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004940 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005166 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003766 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005040 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006028 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006221 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003692 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004357 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005463 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004130 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003908 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006111 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003470 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006282 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004122 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004376 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.199290
Printed all double excitations greater than 0.003368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7725 %
Double Excitation Contribution (+/-): 0.1525 % / 1.0750 %
||T1||/||T2|| : 8.9702
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 | 41 | | 0.678687 |
| 7 2 | 1 1 | 25 | | -0.678687 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.036200 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.036200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6124 %
Double Excitation Contribution (+/-): 0.8561 % / 94.5316 %
||T1||/||T2|| : 0.2199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.139680 |
| 6 3 | 2 1 | 42 | | -0.048836 |
| 7 2 | 2 1 | 26 | | -0.048879 |
| 8 1 | 1 3 | 17 | | 0.135193 |
| 8 1 | 2 3 | 18 | | 0.045697 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643702 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.042953
Printed all double excitations greater than 0.195333
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= 0.789935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357831 9.737065
2 0.387146 10.534790
3 0.791490 21.537540
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= 0.791490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.357825 9.736914
2 0.387139 10.534595
3 0.791448 21.536406
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 -108.689710127061616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1229 % / 0.5849 %
||T1||/||T2|| : 11.8441
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 | 41 | | 0.675171 |
| 7 2 | 1 1 | 25 | | 0.675171 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005420 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004392 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004124 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005633 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004134 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007856 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007243 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006055 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004176 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006197 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007856 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003687 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007243 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005452 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006055 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004176 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004124 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005633 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004134 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005420 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004392 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004204 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009488 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005616 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003938 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004454 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003746 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003530 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005082 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004671 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004241 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003878 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003587 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008213 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004103 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004518 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004355 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003455 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008452 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004439 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004016 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005112 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004647 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010983 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004774 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004039 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009734 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003495 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006340 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004233 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004204 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004454 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003746 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009488 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005616 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003938 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003530 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008213 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004103 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005082 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004671 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004241 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003878 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003587 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004518 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004355 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003455 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009734 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003495 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004016 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005112 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006340 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008452 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004439 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004647 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010983 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004774 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004039 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004233 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004391 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005175 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003838 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004359 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005603 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006265 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004924 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005160 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003762 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004118 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005032 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006023 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004129 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003896 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006099 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003551 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008559 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006086 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003527 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003467 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004366 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004391 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005175 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003838 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008559 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006086 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003527 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004924 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005160 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003762 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005032 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006023 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006196 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003687 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004359 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005452 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005603 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004129 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003896 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006099 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003467 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006265 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004118 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004366 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7773 %
Double Excitation Contribution (+/-): 0.1522 % / 1.0705 %
||T1||/||T2|| : 8.9881
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 | 41 | | 0.678683 |
| 7 2 | 1 1 | 25 | | -0.678683 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035999 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6917 %
Double Excitation Contribution (+/-): 0.8525 % / 94.4558 %
||T1||/||T2|| : 0.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.140875 |
| 6 3 | 2 1 | 42 | | -0.050312 |
| 7 2 | 2 1 | 26 | | -0.050306 |
| 8 1 | 1 3 | 17 | | 0.135681 |
| 8 1 | 2 3 | 18 | | 0.045724 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.643370 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.643370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.043321
Printed all double excitations greater than 0.195252
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= 0.387139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359283 9.776589
2 0.389234 10.591598
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= 0.389234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359278 9.776439
2 0.389227 10.591406
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 -109.091931492466912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3001 %
Double Excitation Contribution (+/-): 0.1210 % / 0.5788 %
||T1||/||T2|| : 11.9115
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 | 41 | | 0.675045 |
| 7 2 | 1 1 | 25 | | 0.675045 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003346
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8085 %
Double Excitation Contribution (+/-): 0.1499 % / 1.0416 %
||T1||/||T2|| : 9.1064
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 | 41 | | 0.678659 |
| 7 2 | 1 1 | 25 | | -0.678659 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034744 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021831
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359356 9.778570
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 -109.121802668582873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3001 %
Double Excitation Contribution (+/-): 0.1210 % / 0.5788 %
||T1||/||T2|| : 11.9115
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 | 41 | | 0.675045 |
| 7 2 | 1 1 | 25 | | 0.675045 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003348 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.003348 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005382 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003348 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004382 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004133 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005658 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004148 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007793 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007234 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006054 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004190 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006020 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.007793 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003645 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007234 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005376 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006054 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004190 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004133 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005658 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004148 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005382 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003348 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004382 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004201 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009425 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.005607 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.003929 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004434 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003742 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003517 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005039 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004631 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004219 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003873 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003574 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008118 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | 0.004099 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004446 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004283 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003441 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008327 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004390 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004008 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005091 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004565 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010888 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004740 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004006 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009661 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003476 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006325 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004211 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004201 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004434 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003742 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009425 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005607 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.003929 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003517 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008118 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | 0.004099 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005039 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004631 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004219 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003873 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003574 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004446 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004283 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003441 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009661 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003476 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004008 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005091 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006325 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008327 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004390 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004565 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010888 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004740 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004006 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004211 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004363 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.005143 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003832 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004377 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005595 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003346 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006185 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004800 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005100 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003725 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004097 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004970 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005980 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004120 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003810 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005992 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003531 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008345 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006091 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003559 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.003447 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004311 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004363 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.005143 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003832 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008345 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006091 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003559 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004800 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005100 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003725 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004970 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005980 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006020 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003645 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004377 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005376 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005595 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003346 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004120 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003810 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005992 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.003447 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006185 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004097 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004311 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199299
Printed all double excitations greater than 0.003346
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9946035315
Total MP2 energy: -109.4610438435
Total CC2 energy: -109.4674128493
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5890754 | 16.02956 | 129287.109 | 94.61 |
| ^1Ag | 2 | 0.6837400 | 18.60551 | 150063.586 | 96.02 |
| ^1Ag | 3 | 0.7054424 | 19.19607 | 154826.719 | 97.26 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5499476 | 14.96484 | 120699.545 | 98.43 |
| ^3Ag | 2 | 0.6631732 | 18.04586 | 145549.688 | 98.69 |
| ^3Ag | 3 | 0.6849424 | 18.63823 | 150327.484 | 98.91 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 |
| ^1B3u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 |
| ^1B3u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 |
| ^3B3u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 |
| ^3B3u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5245094 | 14.27263 | 115116.502 | 93.27 |
| ^1B2u | 2 | 0.6328935 | 17.22191 | 138904.071 | 95.17 |
| ^1B2u | 3 | 0.6487436 | 17.65321 | 142382.770 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4310094 | 11.72836 | 94595.637 | 98.56 |
| ^3B2u | 2 | 0.6150982 | 16.73767 | 134998.459 | 98.63 |
| ^3B2u | 3 | 0.6445644 | 17.53949 | 141465.542 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7054427 | 19.19607 | 154826.773 | 96.84 |
| ^1B1g | 2 | 0.7103710 | 19.33018 | 155908.406 | 97.01 |
| ^1B1g | 3 | 0.9723686 | 26.45949 | 213410.233 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6981611 | 18.99793 | 153228.643 | 99.10 |
| ^3B1g | 2 | 0.7109695 | 19.34646 | 156039.761 | 99.01 |
| ^3B1g | 3 | 0.9653742 | 26.26917 | 211875.144 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4292474 | 11.68042 | 94208.912 | 97.74 |
| ^1B1u | 2 | 0.5846440 | 15.90897 | 128314.531 | 96.36 |
| ^1B1u | 3 | 0.6078281 | 16.53984 | 133402.838 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3329656 | 9.06045 | 73077.496 | 99.50 |
| ^3B1u | 2 | 0.3733967 | 10.16064 | 81951.103 | 99.47 |
| ^3B1u | 3 | 0.5790790 | 15.75754 | 127093.150 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 |
| ^1B2g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 |
| ^1B2g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 |
| ^3B2g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 |
| ^3B2g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3702954 | 10.07625 | 81270.454 | 95.38 |
| ^1B3g | 2 | 0.6876991 | 18.71325 | 150932.514 | 96.47 |
| ^1B3g | 3 | 0.7424787 | 20.20387 | 162955.238 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3228795 | 8.78600 | 70863.857 | 98.85 |
| ^3B3g | 2 | 0.6775722 | 18.43768 | 148709.902 | 98.85 |
| ^3B3g | 3 | 0.7366327 | 20.04480 | 161672.188 | 98.14 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4101168 | 11.15985 | 90010.241 | 98.08 |
| ^1Au | 2 | 0.4292474 | 11.68041 | 94208.906 | 97.74 |
| ^1Au | 3 | 0.8633646 | 23.49335 | 189486.627 | 96.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3733963 | 10.16063 | 81951.005 | 99.47 |
| ^3Au | 2 | 0.4094020 | 11.14040 | 89853.362 | 99.30 |
| ^3Au | 3 | 0.8546543 | 23.25633 | 187574.930 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8783374318
2 ^1Ag -108.7836728347
3 ^1Ag -108.7619704054
1 ^3Ag -108.9174652542
2 ^3Ag -108.8042396690
3 ^3Ag -108.7824704291
1 ^1B3u -108.9429034663
2 ^1B3u -108.8345193286
3 ^1B3u -108.8186692106
1 ^3B3u -109.0364034087
2 ^3B3u -108.8523146080
3 ^3B3u -108.8228484073
1 ^1B2u -108.9429034663
2 ^1B2u -108.8345193286
3 ^1B2u -108.8186692106
1 ^3B2u -109.0364034087
2 ^3B2u -108.8523146080
3 ^3B2u -108.8228484073
1 ^1B1g -108.7619701579
2 ^1B1g -108.7570418780
3 ^1B1g -108.4950442742
1 ^3B1g -108.7692517757
2 ^3B1g -108.7564433780
3 ^3B1g -108.5020386515
1 ^1B1u -109.0381654583
2 ^1B1u -108.8827688233
3 ^1B1u -108.8595847879
1 ^3B1u -109.1344472741
2 ^3B1u -109.0940161477
3 ^3B1u -108.8883338445
1 ^1B2g -109.0971174113
2 ^1B2g -108.7797137093
3 ^1B2g -108.7249341470
1 ^3B2g -109.1445333583
2 ^3B2g -108.7898406725
3 ^3B2g -108.7307801509
1 ^1B3g -109.0971174113
2 ^1B3g -108.7797137093
3 ^1B3g -108.7249341470
1 ^3B3g -109.1445333583
2 ^3B3g -108.7898406725
3 ^3B3g -108.7307801509
1 ^1Au -109.0572960136
2 ^1Au -109.0381654880
3 ^1Au -108.6040482441
1 ^3Au -109.0940165907
2 ^3Au -109.0580108032
3 ^3Au -108.6127585770
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.4674128493
Total CCSD energy: -109.4604010503
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5961093 | 16.22096 | 130830.878 | 94.06 |
| ^1Ag | 2 | 0.6807379 | 18.52382 | 149404.697 | 94.25 |
| ^1Ag | 3 | 0.6928600 | 18.85368 | 152065.200 | 95.82 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5542048 | 15.08068 | 121633.882 | 98.52 |
| ^3Ag | 2 | 0.6632330 | 18.04749 | 145562.827 | 98.49 |
| ^3Ag | 3 | 0.6764561 | 18.40731 | 148464.945 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 |
| ^1B3u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 |
| ^1B3u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 |
| ^3B3u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 |
| ^3B3u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5141473 | 13.99066 | 112842.295 | 88.29 |
| ^1B2u | 2 | 0.6352851 | 17.28699 | 139428.970 | 95.60 |
| ^1B2u | 3 | 0.6429361 | 17.49518 | 141108.154 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4262007 | 11.59751 | 93540.236 | 98.21 |
| ^3B2u | 2 | 0.6137730 | 16.70161 | 134707.598 | 98.79 |
| ^3B2u | 3 | 0.6393687 | 17.39811 | 140325.200 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6928600 | 18.85368 | 152065.198 | 95.19 |
| ^1B1g | 2 | 0.6984892 | 19.00686 | 153300.662 | 95.74 |
| ^1B1g | 3 | 0.8581123 | 23.35042 | 188333.885 | 5.83 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6866692 | 18.68522 | 150706.463 | 98.79 |
| ^3B1g | 2 | 0.6984653 | 19.00621 | 153295.409 | 98.60 |
| ^3B1g | 3 | 0.8411153 | 22.88791 | 184603.472 | 1.04 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4151232 | 11.29608 | 91109.003 | 96.51 |
| ^1B1u | 2 | 0.5835136 | 15.87821 | 128066.430 | 95.60 |
| ^1B1u | 3 | 0.6180713 | 16.81857 | 135650.960 | 94.38 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3159545 | 8.59756 | 69343.994 | 99.42 |
| ^3B1u | 2 | 0.3603732 | 9.80625 | 79092.765 | 99.37 |
| ^3B1u | 3 | 0.5838641 | 15.88775 | 128143.358 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 |
| ^1B2g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 |
| ^1B2g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 |
| ^3B2g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 |
| ^3B2g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3693883 | 10.05157 | 81071.363 | 94.30 |
| ^1B3g | 2 | 0.6803176 | 18.51238 | 149312.461 | 95.70 |
| ^1B3g | 3 | 0.7453652 | 20.28242 | 163588.741 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3198394 | 8.70327 | 70196.633 | 98.76 |
| ^3B3g | 2 | 0.6707483 | 18.25199 | 147212.225 | 98.74 |
| ^3B3g | 3 | 0.7337372 | 19.96601 | 161036.710 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3994533 | 10.86968 | 87669.863 | 97.50 |
| ^1Au | 2 | 0.4151235 | 11.29608 | 91109.067 | 96.51 |
| ^1Au | 3 | 0.8518860 | 23.18100 | 186967.375 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3603731 | 9.80625 | 79092.759 | 99.37 |
| ^3Au | 2 | 0.3939374 | 10.71958 | 86459.259 | 99.00 |
| ^3Au | 3 | 0.8432707 | 22.94656 | 185076.519 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8642917026
2 ^1Ag -108.7796631573
3 ^1Ag -108.7675410129
1 ^3Ag -108.9061962990
2 ^3Ag -108.7971680031
3 ^3Ag -108.7839449806
1 ^1B3u -108.9462537196
2 ^1B3u -108.8251159121
3 ^1B3u -108.8174649856
1 ^3B3u -109.0342003723
2 ^3B3u -108.8466280668
3 ^3B3u -108.8210323893
1 ^1B2u -108.9462537196
2 ^1B2u -108.8251159121
3 ^1B2u -108.8174649856
1 ^3B2u -109.0342003723
2 ^3B2u -108.8466280668
3 ^3B2u -108.8210323893
1 ^1B1g -108.7675410236
2 ^1B1g -108.7619118316
3 ^1B1g -108.6022887248
1 ^3B1g -108.7737318725
2 ^3B1g -108.7619357664
3 ^3B1g -108.6192857352
1 ^1B1u -109.0452778824
2 ^1B1u -108.8768874544
3 ^1B1u -108.8423297955
1 ^3B1u -109.1444465652
2 ^3B1u -109.1000278958
3 ^3B1u -108.8765369436
1 ^1B2g -109.0910127390
2 ^1B2g -108.7800834125
3 ^1B2g -108.7150358948
1 ^3B2g -109.1405616550
2 ^3B2g -108.7896527924
3 ^3B2g -108.7266638057
1 ^1B3g -109.0910127390
2 ^1B3g -108.7800834125
3 ^1B3g -108.7150358948
1 ^3B3g -109.1405616550
2 ^3B3g -108.7896527924
3 ^3B3g -108.7266638057
1 ^1Au -109.0609477571
2 ^1Au -109.0452775907
3 ^1Au -108.6085150019
1 ^3Au -109.1000279212
2 ^3Au -109.0664636782
3 ^3Au -108.6171303749
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.4604010503
Total CC3 energy: -109.4811584979
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5902316 | 16.06102 | 129540.856 | 92.03 |
| ^1Ag | 2 | 0.6733199 | 18.32197 | 147776.639 | 91.15 |
| ^1Ag | 3 | 0.6826921 | 18.57700 | 149833.592 | 94.45 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5492812 | 14.94670 | 120553.290 | 98.09 |
| ^3Ag | 2 | 0.6583352 | 17.91421 | 144487.870 | 98.05 |
| ^3Ag | 3 | 0.6680616 | 18.17888 | 146622.573 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 |
| ^1B3u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 |
| ^1B3u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 |
| ^3B3u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 |
| ^3B3u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5060053 | 13.76911 | 111055.331 | 81.83 |
| ^1B2u | 2 | 0.6266122 | 17.05099 | 137525.486 | 94.95 |
| ^1B2u | 3 | 0.6354788 | 17.29226 | 139471.474 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4244369 | 11.54952 | 93153.130 | 97.50 |
| ^3B2u | 2 | 0.6063661 | 16.50006 | 133081.971 | 98.48 |
| ^3B2u | 3 | 0.6318282 | 17.19292 | 138670.255 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6826924 | 18.57700 | 149833.656 | 93.48 |
| ^1B1g | 2 | 0.6880414 | 18.72256 | 151007.628 | 94.14 |
| ^1B1g | 3 | 0.7398946 | 20.13356 | 162388.102 | 1.38 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6768481 | 18.41797 | 148550.987 | 98.15 |
| ^3B1g | 2 | 0.6881617 | 18.72583 | 151034.037 | 97.97 |
| ^3B1g | 3 | 0.7150426 | 19.45730 | 156933.711 | 0.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4103746 | 11.16686 | 90066.822 | 95.96 |
| ^1B1u | 2 | 0.5680901 | 15.45852 | 124681.361 | 94.99 |
| ^1B1u | 3 | 0.6085603 | 16.55977 | 133563.547 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3167570 | 8.61940 | 69520.116 | 99.34 |
| ^3B1u | 2 | 0.3593662 | 9.77885 | 78871.759 | 99.30 |
| ^3B1u | 3 | 0.5782973 | 15.73627 | 126921.581 | 98.06 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 |
| ^1B2g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 |
| ^1B2g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 |
| ^3B2g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 |
| ^3B2g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3669226 | 9.98447 | 80530.192 | 92.74 |
| ^1B3g | 2 | 0.6690856 | 18.20674 | 146847.306 | 94.40 |
| ^1B3g | 3 | 0.7407478 | 20.15677 | 162575.347 | 88.65 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3179082 | 8.65072 | 69772.784 | 98.46 |
| ^3B3g | 2 | 0.6605180 | 17.97361 | 144966.940 | 98.32 |
| ^3B3g | 3 | 0.7283572 | 19.81961 | 159855.931 | 96.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3961119 | 10.77875 | 86936.523 | 97.31 |
| ^1Au | 2 | 0.4103754 | 11.16688 | 90066.986 | 95.96 |
| ^1Au | 3 | 0.8396825 | 22.84892 | 184289.009 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3593558 | 9.77857 | 78869.487 | 99.30 |
| ^3Au | 2 | 0.3892270 | 10.59141 | 85425.453 | 98.81 |
| ^3Au | 3 | 0.7914484 | 21.53641 | 173702.838 | 4.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8909269233
2 ^1Ag -108.8078385830
3 ^1Ag -108.7984664124
1 ^3Ag -108.9318772893
2 ^3Ag -108.8228233167
3 ^3Ag -108.8130968943
1 ^1B3u -108.9751531752
2 ^1B3u -108.8545462711
3 ^1B3u -108.8456796966
1 ^3B3u -109.0567216016
2 ^3B3u -108.8747924144
3 ^3B3u -108.8493303187
1 ^1B2u -108.9751531752
2 ^1B2u -108.8545462711
3 ^1B2u -108.8456796966
1 ^3B2u -109.0567216016
2 ^3B2u -108.8747924144
3 ^3B2u -108.8493303187
1 ^1B1g -108.7984661215
2 ^1B1g -108.7931171109
3 ^1B1g -108.7412638565
1 ^3B1g -108.8043103938
2 ^3B1g -108.7929967854
3 ^3B1g -108.7661158910
1 ^1B1u -109.0707838560
2 ^1B1u -108.9130684141
3 ^1B1u -108.8725981931
1 ^3B1u -109.1644015416
2 ^3B1u -109.1217923208
3 ^3B1u -108.9028612208
1 ^1B2g -109.1142359400
2 ^1B2g -108.8120729355
3 ^1B2g -108.7404107067
1 ^3B2g -109.1632503003
2 ^3B2g -108.8206405132
3 ^3B2g -108.7528012765
1 ^1B3g -109.1142359400
2 ^1B3g -108.8120729355
3 ^1B3g -108.7404107067
1 ^3B3g -109.1632503003
2 ^3B3g -108.8206405132
3 ^3B3g -108.7528012765
1 ^1Au -109.0850465509
2 ^1Au -109.0707831110
3 ^1Au -108.6414759805
1 ^3Au -109.1218026686
2 ^3Au -109.0919314925
3 ^3Au -108.6897101271
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 86445.407 25558.499
Date and time (Linux) : Fri Jan 24 14:51:26 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 hours 0 minutes 50 seconds
Total wall time used in DALTON: 7 hours 6 minutes 0 seconds
Date and time (Linux) : Fri Jan 24 14:51:26 2020
Host name : nazare116
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