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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-15.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) : Wed Jan 22 23:30:34 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** 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 0.75000000 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 0.7500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.7500000000
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: 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.411418 0.000000 1.000000 0.000000
IC 4.411418 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 114561.59 MHz ( 3.821363 cm-1)
@ Nuclear repulsion energy : 32.666666666667 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 0.12 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 3.50 seconds
Total CPU time used in HERMIT: 3.86 seconds
Total wall time used in HERMIT: 1.03 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
-15.823956 -1.436432 -0.375653
Huckel EHT eigenvalues for symmetry : 2
-0.716507
Huckel EHT eigenvalues for symmetry : 3
-0.716507
Huckel EHT eigenvalues for symmetry : 5
-15.736819 -0.783069 -0.121671
Huckel EHT eigenvalues for symmetry : 6
-0.300893
Huckel EHT eigenvalues for symmetry : 7
-0.300893
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -107.745067544 5.03D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.983053
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.433368689 1.31D+00 -6.88D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.948880
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.481506702 1.92D-01 -4.81D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963614
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.484373517 4.57D-02 -2.87D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963513
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.484571271 4.89D-03 -1.98D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963724
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.484573995 5.35D-04 -2.72D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963729
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.484574024 8.12D-05 -2.94D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963732
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.484574025 1.25D-05 -7.34D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.963731
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.484574025 8.54D-07 -1.33D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.484574024988 8.54D-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 -15.58740363 -1.66131371 -0.65790575 0.29966656 0.38827140
0.77852454 1.06852782 1.22548156 1.66600385 2.54542971
2.58646978 3.04989197 3.14462963 3.49783897 5.10760694
6.61798316 6.74261358 7.43251580 7.66300753 8.80178203
9.12753309 9.64597591 9.70116454
2 B3u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
26.36279366
3 B2u -0.79225877 0.32180595 1.13388015 1.27516475 2.44967616
2.76871635 3.09972108 3.99791484 7.00778216 7.10250627
8.63000168 8.66097902 8.79881998 11.03893561 13.88351750
26.36279366
4 B1g 0.77852473 2.54543025 3.14462947 6.74261358 7.43251589
8.80178204 9.64597568 10.31813279
5 B1u -15.54839950 -0.66649893 0.27757640 0.62195372 0.99426607
1.17757243 1.45555936 2.05949753 2.72160875 2.93725358
3.62722381 3.72115933 4.30177302 4.55907856 6.60375284
7.48040414 7.72032096 7.92484802 8.31069177 9.91739655
10.12902741 12.61723015
6 B2g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
28.14043073
7 B3g 0.28726681 0.62641946 1.37999964 1.95518687 3.07092359
3.11677958 3.61540770 5.62277166 8.17477768 8.57129237
8.91336088 9.70869551 10.56440357 14.77380041 19.06231446
28.14043073
8 Au 1.17757269 2.93725348 4.30177324 7.72032096 7.92484793
9.91740349 12.82230742 14.17617650
E(LUMO) : 0.27757640 au (symmetry 5)
- E(HOMO) : -0.65790575 au (symmetry 1)
------------------------------------------
gap : 0.93548215 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 7.20D-02
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.740 0.362
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.484574024988
@ Nuclear repulsion: 32.666666666667
@ Electronic energy: -141.151240691655
@ Final gradient norm: 0.000000853654
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7076 -0.0194 0.0027 -0.0934 0.0152 0.0000 -0.1209
2 N :s 0.0162 0.7723 0.1614 -0.1468 -0.0150 0.0000 -0.7966
3 N :s 0.0009 -0.0156 -0.0187 0.7980 -0.6980 -0.0000 2.4255
4 N :s -0.0041 -0.1960 0.1086 0.0430 -0.4135 0.0000 0.3101
5 N :s -0.0049 -0.1842 0.2362 -3.0416 0.8301 0.0000 -2.7193
6 N :pz -0.0150 -0.5618 0.7789 0.2185 0.1477 0.0000 0.2185
7 N :pz 0.0031 0.0232 -0.0113 -0.2088 -0.2570 0.0000 -0.1274
8 N :pz 0.0080 0.2279 -0.1811 0.9062 1.0725 -0.0000 0.4239
9 N :pz 0.0036 0.1275 -0.0947 -0.2584 -2.4700 0.0000 2.2578
10 N :dxx -0.0010 -0.0023 0.0030 0.0309 -0.0091 -0.0820 0.0563
11 N :dyy -0.0010 -0.0023 0.0030 0.0309 -0.0091 0.0820 0.0563
12 N :dzz 0.0011 0.0132 -0.0118 0.0273 -0.0024 -0.0000 -0.0027
13 N :dxx -0.0006 -0.0055 0.0036 0.0570 -0.0290 0.3599 0.1288
14 N :dyy -0.0006 -0.0055 0.0036 0.0570 -0.0290 -0.3599 0.1288
15 N :dzz -0.0040 -0.0061 0.0100 0.0679 -0.0784 0.0000 0.2164
16 N :dxx -0.0002 -0.0014 -0.0088 0.5593 -0.3435 -0.3100 1.2168
17 N :dyy -0.0002 -0.0014 -0.0088 0.5593 -0.3435 0.3100 1.2168
18 N :dzz -0.0002 0.0021 -0.0120 0.6406 0.2047 -0.0000 -0.6004
19 N :fxxz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 0.0025 0.0062
20 N :fyyz 0.0003 0.0006 -0.0023 -0.0082 -0.0126 -0.0025 0.0062
21 N :fzzz -0.0002 -0.0022 0.0013 -0.0064 -0.0090 -0.0000 0.0115
22 N :fxxz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 -0.0004 -0.0266
23 N :fyyz -0.0002 -0.0065 0.0051 -0.1041 -0.1264 0.0004 -0.0266
24 N :fzzz 0.0000 -0.0070 0.0053 -0.1079 -0.2153 0.0000 0.2271
25 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 -0.0345 0.0229
26 N :g500 -0.0001 0.0002 -0.0002 0.0185 -0.0122 -0.0000 0.0457
27 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 -0.0374 0.0171
28 N :g500 -0.0001 0.0001 -0.0001 0.0092 -0.0061 0.0345 0.0229
29 N :g500 0.0002 0.0018 -0.0015 0.0167 -0.0024 0.0374 0.0171
30 N :g500 0.0003 0.0021 -0.0025 0.0076 0.0069 -0.0000 -0.0194
Orbital 8 9 10 11 12 13
1 N :s 0.1919 -0.0269 -0.0000 0.1738 0.3502 0.0000
2 N :s 1.1015 -0.0731 -0.0000 0.3591 0.8187 0.0000
3 N :s -0.9345 1.4161 0.0000 -5.4154 -2.8654 -0.0000
4 N :s 3.5527 7.3965 -0.0000 6.1967 6.7958 0.0000
5 N :s 2.2900 -0.8985 -0.0000 2.1033 2.1020 0.0000
6 N :pz 0.4977 -0.3285 -0.0000 0.1681 -0.3535 0.0000
7 N :pz -0.1432 -5.5533 -0.0000 -1.9054 0.2541 0.0000
8 N :pz 0.5266 22.4437 0.0000 7.3107 -1.7540 -0.0000
9 N :pz 1.1601 1.1085 -0.0000 -1.5988 0.7098 0.0000
10 N :dxx -0.0503 0.0124 0.1661 -0.0839 -0.1314 -0.0952
11 N :dyy -0.0503 0.0124 -0.1661 -0.0839 -0.1314 0.0952
12 N :dzz -0.0782 -0.0192 0.0000 -0.0585 -0.1458 -0.0000
13 N :dxx -0.1119 -0.1093 -1.0995 -0.3223 -0.3027 0.7137
14 N :dyy -0.1119 -0.1093 1.0995 -0.3223 -0.3027 -0.7137
15 N :dzz -0.0584 0.0174 -0.0000 -0.5779 -0.2269 -0.0000
16 N :dxx -0.6007 0.7270 0.2518 -1.1867 -0.8846 -0.1259
17 N :dyy -0.6007 0.7270 -0.2518 -1.1867 -0.8846 0.1259
18 N :dzz -2.1884 -3.8857 0.0000 -0.3246 -1.7813 -0.0000
19 N :fxxz 0.0098 -0.0884 -0.0104 -0.0657 0.0378 -0.0383
20 N :fyyz 0.0098 -0.0884 0.0104 -0.0657 0.0378 0.0383
21 N :fzzz 0.0206 -0.0103 0.0000 -0.0387 0.0528 0.0000
22 N :fxxz 0.0193 -2.1548 0.1484 -0.8590 0.3202 0.3445
23 N :fyyz 0.0193 -2.1548 -0.1484 -0.8590 0.3202 -0.3445
24 N :fzzz 0.2073 -1.6583 -0.0000 -1.3232 0.6591 0.0000
25 N :g500 -0.0137 0.0071 0.0833 -0.0456 -0.0376 -0.0411
26 N :g500 -0.0274 0.0142 0.0000 -0.0911 -0.0751 -0.0000
27 N :g500 -0.0382 0.0001 0.0907 -0.0375 -0.0885 -0.0477
28 N :g500 -0.0137 0.0071 -0.0833 -0.0456 -0.0376 0.0411
29 N :g500 -0.0382 0.0001 -0.0907 -0.0375 -0.0885 0.0477
30 N :g500 -0.0418 -0.0787 0.0000 0.0132 -0.0767 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
2 N :px -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
3 N :px -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
4 N :px -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
5 N :dxz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
6 N :dxz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
7 N :dxz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
8 N :fxxx -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
9 N :fxyy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
10 N :fxzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
11 N :fxxx 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
12 N :fxyy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
13 N :fxzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
Orbital 8 9 10 11
1 N :px -0.3294 0.0000 -0.6154 0.2896
2 N :px -1.1244 -0.0000 0.2734 0.8876
3 N :px 0.4538 0.0000 3.7407 -1.6018
4 N :px 0.1149 -0.0000 -0.0985 -0.0130
5 N :dxz -0.0526 0.0000 1.4276 -0.1699
6 N :dxz 0.1862 -0.0000 -6.8702 -1.3101
7 N :dxz -0.8282 0.0000 0.9696 0.4979
8 N :fxxx 0.0045 0.0306 -0.0034 -0.0996
9 N :fxyy 0.0045 -0.0918 -0.0034 -0.0996
10 N :fxzz -0.0587 -0.0000 0.0142 0.3934
11 N :fxxx -0.2646 -0.0335 -0.4081 0.3557
12 N :fxyy -0.2646 0.1005 -0.4081 0.3557
13 N :fxzz 0.9810 0.0000 -0.8915 -0.4354
14 N :g500 -0.0195 -0.1172 0.5503 0.1139
15 N :g500 -0.0195 0.3517 0.5503 0.1139
16 N :g500 -0.0965 0.0000 0.9911 0.3114
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.7227 -0.2427 -0.1475 -0.6593 0.0000 0.0858 -0.6204
2 N :py -0.0176 0.6502 -0.6598 -1.9139 -0.0000 0.2388 2.0424
3 N :py -0.0940 -2.8380 3.6055 7.6159 0.0000 -2.9390 -8.2910
4 N :py -0.1050 1.0419 -0.4900 -0.6300 -0.0000 0.2765 0.7092
5 N :dyz -0.0152 0.0029 0.1654 -0.0613 0.0000 -0.2676 0.0440
6 N :dyz -0.0328 0.0297 -0.8221 0.4906 -0.0000 2.3791 -0.3171
7 N :dyz -0.0221 0.0013 1.1469 -0.5145 0.0000 -1.2089 0.3812
8 N :fxxy -0.0003 0.0184 -0.0176 -0.0464 -0.0428 0.0180 0.0695
9 N :fyyy -0.0003 0.0184 -0.0176 -0.0464 0.0143 0.0180 0.0695
10 N :fyzz 0.0048 0.0163 -0.0114 -0.0564 -0.0000 -0.0137 0.0851
11 N :fxxy 0.0002 0.3118 -0.3214 -0.8935 0.3784 0.2242 1.2802
12 N :fyyy 0.0002 0.3118 -0.3214 -0.8935 -0.1261 0.2242 1.2802
13 N :fyzz 0.0049 0.3106 -0.4916 -0.8171 0.0000 0.8823 0.9208
14 N :g500 0.0002 -0.0009 0.0653 -0.0354 0.0068 -0.1358 0.0151
15 N :g500 0.0002 -0.0009 0.0653 -0.0354 -0.0023 -0.1358 0.0151
16 N :g500 -0.0011 0.0007 0.0965 -0.0551 0.0000 -0.2398 0.0473
Orbital 8 9 10 11
1 N :py -0.3294 0.0000 -0.6154 0.2896
2 N :py -1.1244 -0.0000 0.2734 0.8876
3 N :py 0.4538 0.0000 3.7407 -1.6018
4 N :py 0.1149 -0.0000 -0.0985 -0.0130
5 N :dyz -0.0526 0.0000 1.4276 -0.1699
6 N :dyz 0.1862 -0.0000 -6.8702 -1.3101
7 N :dyz -0.8282 0.0000 0.9696 0.4979
8 N :fxxy 0.0045 -0.0918 -0.0034 -0.0996
9 N :fyyy 0.0045 0.0306 -0.0034 -0.0996
10 N :fyzz -0.0587 -0.0000 0.0142 0.3934
11 N :fxxy -0.2646 0.1005 -0.4081 0.3557
12 N :fyyy -0.2646 -0.0335 -0.4081 0.3557
13 N :fyzz 0.9810 0.0000 -0.8915 -0.4354
14 N :g500 -0.0195 0.3517 0.5503 0.1139
15 N :g500 -0.0195 -0.1172 0.5503 0.1139
16 N :g500 -0.0965 0.0000 0.9911 0.3114
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1641 -0.3321 -0.1905 0.0000 1.5194 1.2064 1.8454
2 N :dxy -0.7203 2.1985 1.4283 -0.0000 -6.4741 -5.0325 -6.6274
3 N :dxy 0.6201 -0.5035 -0.2519 -0.0000 0.5151 0.3541 0.4272
4 N :fxyz -0.0049 0.0207 -0.0766 0.0000 -0.3216 0.7262 -0.1604
5 N :fxyz 0.0007 -0.2970 0.6889 -0.0000 0.0863 -0.4784 0.1493
6 N :g500 0.0690 -0.1666 -0.0823 0.1863 0.6193 0.4634 0.7763
7 N :g500 0.0690 -0.1666 -0.0823 -0.1863 0.6193 0.4634 0.7763
8 N :g500 0.0749 -0.1814 -0.0954 0.0000 0.8911 0.7563 0.2623
Orbital 8
1 N :dxy -1.8059
2 N :dxy 11.9535
3 N :dxy -0.5914
4 N :fxyz -0.0391
5 N :fxyz 0.0204
6 N :g500 -1.3533
7 N :g500 -1.3533
8 N :g500 -1.3046
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7101 -0.0029 0.0331 0.0981 0.0417 0.0000 -0.1652
2 N :s 0.0116 0.5683 0.3339 0.2615 -0.1605 0.0000 -0.8170
3 N :s 0.0010 0.0069 0.6749 -2.3848 2.2486 0.0000 4.4544
4 N :s 0.0026 0.0111 13.4303 -16.5523 37.8096 0.0000 22.5604
5 N :s -0.0048 -0.0520 19.1060 51.9433 14.3598 -0.0000 -44.2654
6 N :pz -0.0095 0.3876 0.1421 -0.1520 -0.0958 -0.0000 -0.3700
7 N :pz 0.0063 -0.0073 0.3561 -0.9403 1.0615 0.0000 1.8285
8 N :pz -0.0058 -0.0314 -11.2911 11.5791 -30.7979 -0.0000 -21.6218
9 N :pz 0.0024 0.0159 -6.2901 -10.9738 -5.0839 0.0000 8.3824
10 N :dxx -0.0009 0.0016 -0.0092 -0.0368 -0.0183 -0.0626 0.0670
11 N :dyy -0.0009 0.0016 -0.0092 -0.0368 -0.0183 0.0626 0.0670
12 N :dzz 0.0002 0.0007 -0.0289 -0.0359 -0.0542 0.0000 0.0429
13 N :dxx -0.0003 0.0018 -0.0523 -0.0997 -0.1165 0.2362 0.1911
14 N :dyy -0.0003 0.0018 -0.0523 -0.0997 -0.1165 -0.2362 0.1911
15 N :dzz -0.0039 0.0069 0.7177 -0.6758 1.9369 0.0000 1.3085
16 N :dxx 0.0004 0.0121 0.0928 -2.6453 0.8507 -0.8357 4.0865
17 N :dyy 0.0004 0.0121 0.0928 -2.6453 0.8507 0.8357 4.0865
18 N :dzz 0.0010 0.0049 1.6485 -3.4787 5.0680 0.0000 4.9106
19 N :fxxz 0.0000 0.0008 0.0201 -0.0204 0.0521 -0.0003 0.0424
20 N :fyyz 0.0000 0.0008 0.0201 -0.0204 0.0521 0.0003 0.0424
21 N :fzzz 0.0000 -0.0002 -0.0151 -0.0038 -0.0364 -0.0000 0.0069
22 N :fxxz 0.0011 0.0030 0.5189 -0.7357 1.4385 0.1704 1.4367
23 N :fyyz 0.0011 0.0030 0.5189 -0.7357 1.4385 -0.1704 1.4367
24 N :fzzz 0.0011 0.0021 0.3764 -0.6329 1.0584 0.0000 1.2452
25 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 -0.0246 0.0202
26 N :g500 -0.0002 0.0006 -0.0052 -0.0224 -0.0085 -0.0000 0.0403
27 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 -0.0479 0.0557
28 N :g500 -0.0001 0.0003 -0.0026 -0.0112 -0.0042 0.0246 0.0202
29 N :g500 0.0001 -0.0001 -0.0249 -0.0330 -0.0505 0.0479 0.0557
30 N :g500 0.0003 -0.0002 -0.0171 -0.0128 -0.0366 -0.0000 0.0180
Orbital 8 9 10 11 12
1 N :s -0.1919 0.1611 -0.0000 -0.0161 0.3541
2 N :s -1.2818 0.5707 -0.0000 -0.1208 0.6583
3 N :s -0.8121 -9.0542 -0.0000 4.7771 -5.7546
4 N :s -50.8161 -48.7697 -0.0000 -12.3206 43.4713
5 N :s -26.8102 23.5310 0.0000 5.4854 32.7061
6 N :pz 0.1981 -1.0929 0.0000 -0.0467 0.5421
7 N :pz -0.8830 -4.4125 -0.0000 -0.4444 -1.1277
8 N :pz 39.4319 57.3008 0.0000 0.9089 -20.6294
9 N :pz 6.8138 -2.8301 -0.0000 -1.1625 -6.9860
10 N :dxx 0.0492 -0.0593 0.0808 -0.0035 -0.1819
11 N :dyy 0.0492 -0.0593 -0.0808 -0.0035 -0.1819
12 N :dzz 0.1460 -0.0493 -0.0000 0.0290 -0.2167
13 N :dxx 0.2791 -0.1855 -0.4154 0.2211 -0.8008
14 N :dyy 0.2791 -0.1855 0.4154 0.2211 -0.8008
15 N :dzz -2.3678 -3.7919 -0.0000 0.7709 1.3982
16 N :dxx 0.6003 -4.6550 0.8449 -0.2333 -2.9059
17 N :dyy 0.6003 -4.6550 -0.8449 -0.2333 -2.9059
18 N :dzz -4.5701 -8.6687 -0.0000 0.1079 0.6619
19 N :fxxz -0.0630 -0.1122 -0.0087 0.0131 0.0352
20 N :fyyz -0.0630 -0.1122 0.0087 0.0131 0.0352
21 N :fzzz 0.0627 0.0161 -0.0000 0.0097 -0.1031
22 N :fxxz -1.6047 -3.8309 -0.7608 1.3134 0.1650
23 N :fyyz -1.6047 -3.8309 0.7608 1.3134 0.1650
24 N :fzzz -1.1261 -3.1446 -0.0000 -0.0256 -0.1513
25 N :g500 0.0183 -0.0203 0.0400 0.0074 -0.0584
26 N :g500 0.0365 -0.0406 0.0000 0.0148 -0.1167
27 N :g500 0.1135 -0.0461 0.1240 -0.0667 -0.2205
28 N :g500 0.0183 -0.0203 -0.0400 0.0074 -0.0584
29 N :g500 0.1135 -0.0461 -0.1240 -0.0667 -0.2205
30 N :g500 0.0740 -0.0049 -0.0000 0.0271 -0.1208
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
2 N :px 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
3 N :px -0.6181 1.5879 10.6347 29.7888 -0.3276 0.0000 27.1984
4 N :px 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
5 N :dxz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
6 N :dxz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
7 N :dxz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
8 N :fxxx 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
9 N :fxyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
10 N :fxzz 0.0062 -0.0163 0.0648 0.0733 0.1003 -0.0000 -0.0145
11 N :fxxx 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
12 N :fxyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
13 N :fxzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 -0.0000 -0.0532
Orbital 8 9 10
1 N :px 1.0150 -1.7949 0.0000
2 N :px 2.9866 -2.1286 0.0000
3 N :px -1.9156 0.7741 -0.0000
4 N :px 1.0777 -0.0863 0.0000
5 N :dxz -0.3161 -0.5581 -0.0000
6 N :dxz -2.0015 6.1605 0.0000
7 N :dxz -2.1870 1.0999 0.0000
8 N :fxxx 0.0642 0.0302 0.0997
9 N :fxyy 0.0642 0.0302 -0.2991
10 N :fxzz 0.1665 -0.5264 0.0000
11 N :fxxx 0.7562 -0.3377 -0.1443
12 N :fxyy 0.7562 -0.3377 0.4328
13 N :fxzz 2.0528 -1.2734 0.0000
14 N :g500 -0.1561 -0.6003 0.1698
15 N :g500 -0.1561 -0.6003 -0.5094
16 N :g500 -0.2504 0.0304 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.3744 0.6111 0.5986 -0.6016 -0.5425 -0.0000 0.5869
2 N :py 0.2725 -0.6658 -0.4497 -4.6446 2.1154 0.0000 -4.2007
3 N :py -0.6181 1.5879 10.6347 29.7888 -0.3276 -0.0000 27.1984
4 N :py 1.9424 -2.9085 2.6584 0.0398 2.0885 0.0000 -0.2668
5 N :dyz -0.0039 0.0402 -0.0102 0.1128 -0.1040 0.0000 0.0093
6 N :dyz 0.0272 -0.0400 -0.9475 -2.2904 -0.3556 -0.0000 -1.3825
7 N :dyz -0.3409 1.0524 -5.0894 -5.4299 -2.8812 -0.0000 -4.2877
8 N :fxxy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 -0.0463 -0.1163
9 N :fyyy 0.0077 -0.0168 -0.0098 -0.1094 0.0550 0.0154 -0.1163
10 N :fyzz 0.0062 -0.0163 0.0648 0.0733 0.1003 0.0000 -0.0145
11 N :fxxy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 0.6376 -2.6533
12 N :fyyy 0.1119 -0.2623 -0.4320 -2.3698 0.6285 -0.2125 -2.6533
13 N :fyzz 0.1553 -0.3863 0.2544 -1.5002 1.7273 0.0000 -1.4772
14 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 -0.0331 0.0211
15 N :g500 -0.0052 0.0176 0.0035 0.0880 -0.0626 0.0110 0.0211
16 N :g500 -0.0078 0.0233 -0.0557 -0.0127 -0.1213 0.0000 -0.0532
Orbital 8 9 10
1 N :py 1.0150 -1.7949 -0.0000
2 N :py 2.9866 -2.1286 -0.0000
3 N :py -1.9156 0.7741 0.0000
4 N :py 1.0777 -0.0863 0.0000
5 N :dyz -0.3161 -0.5581 -0.0000
6 N :dyz -2.0015 6.1605 0.0000
7 N :dyz -2.1870 1.0999 -0.0000
8 N :fxxy 0.0642 0.0302 -0.2991
9 N :fyyy 0.0642 0.0302 0.0997
10 N :fyzz 0.1665 -0.5264 -0.0000
11 N :fxxy 0.7562 -0.3377 0.4328
12 N :fyyy 0.7562 -0.3377 -0.1443
13 N :fyzz 2.0528 -1.2734 -0.0000
14 N :g500 -0.1561 -0.6003 -0.5094
15 N :g500 -0.1561 -0.6003 0.1698
16 N :g500 -0.2504 0.0304 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy -0.1251 -0.1617 0.0285 -0.0000 -0.5541 0.3196 -0.1693
2 N :dxy 0.4726 0.8307 1.2697 -0.0000 0.8950 1.9725 -0.8194
3 N :dxy -1.6719 -1.6895 0.7800 -0.0000 -1.0776 -0.2666 -0.4171
4 N :fxyz -0.0006 0.0173 -0.0136 -0.0000 0.0045 0.0224 1.5010
5 N :fxyz 0.3413 1.5219 -1.7643 0.0000 1.5960 0.6512 1.0377
6 N :g500 -0.0492 -0.0800 0.0348 0.2283 -0.1377 -0.3347 0.0072
7 N :g500 -0.0492 -0.0800 0.0348 -0.2283 -0.1377 -0.3347 0.0072
8 N :g500 -0.0960 -0.2481 0.1653 -0.0000 -1.0067 -0.4993 -0.9275
Orbital 8
1 N :dxy -4.3300
2 N :dxy 21.8757
3 N :dxy -0.8956
4 N :fxyz -0.0524
5 N :fxyz -1.4409
6 N :g500 -2.2194
7 N :g500 -2.2194
8 N :g500 -1.8575
Total CPU time used in SIRIUS : 0.76 seconds
Total wall time used in SIRIUS : 0.38 seconds
Date and time (Linux) : Wed Jan 22 23:30:35 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.5874
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5484
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -108.8294116928090602
Iter. 1: Coupled cluster CC2 energy : -108.8293627032444846
Iter. 2: Coupled cluster CC2 energy : -108.8310357260523205
Iter. 3: Coupled cluster CC2 energy : -108.8311994153308717
Iter. 4: Coupled cluster CC2 energy : -108.8311684377028143
Iter. 5: Coupled cluster CC2 energy : -108.8311672448351715
Iter. 6: Coupled cluster CC2 energy : -108.8311681413610614
Iter. 7: Coupled cluster CC2 energy : -108.8311681131482231
Iter. 8: Coupled cluster CC2 energy : -108.8311680872091074
Iter. 9: Coupled cluster CC2 energy : -108.8311680889114257
CC2 energy converged to within 0.10D-07 is -108.831168088911
Final 2-norm of the CC vector function: 2.21333181D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total MP2 energy: -108.8294116928
Total CC2 energy: -108.8311680889
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6327393162 17.2177126390
2 0.6582616603 17.9122109489
3 0.7224608363 19.6591593945
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.198428772671349
@@ 1 2 -108.172906428617353
@@ 1 3 -108.108707252564614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6644 %
Double Excitation Contribution : 4.3356 %
||T1||/||T2|| : 4.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.936831 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.055661 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059169 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.056615 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059169 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.056615 |
| 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | 0.046720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.195616
Printed all double excitations greater than 0.041644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3136 %
Double Excitation Contribution : 3.6864 %
||T1||/||T2|| : 5.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.240091 |
| 1 1 | 2 2 | 29 | | 0.229689 |
| 5 5 | 1 1 | 85 | | 0.903576 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.068920 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.047591 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.048618 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.048223 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.048618 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.048223 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.052307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2944 %
Double Excitation Contribution : 4.7056 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.911213 |
| 5 5 | 1 1 | 85 | | -0.279908 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.068223 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058401 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.054540 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058401 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.054540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043385
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5732749090 15.5996038060
2 0.6377906274 17.3551658071
3 0.7128114823 19.3965871149
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.257893179937597
@@ 1 2 -108.193377461531554
@@ 1 3 -108.118356606582196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1419 %
Double Excitation Contribution (+/-): 0.2834 % / 0.5747 %
||T1||/||T2|| : 10.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.865873 |
| 5 5 | 1 1 | 85 | | 0.449594 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.020114 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.020550 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.020114 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.020550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199140
Printed all double excitations greater than 0.018526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5443 %
Double Excitation Contribution (+/-): 0.4195 % / 1.0363 %
||T1||/||T2|| : 8.2277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.421001 |
| 1 1 | 2 2 | 29 | | 0.422483 |
| 5 5 | 1 1 | 85 | | 0.783502 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.031956 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.024269 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.024269 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | (-) 18400 | 0.024280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198539
Printed all double excitations greater than 0.024131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2921 %
Double Excitation Contribution (+/-): 0.5184 % / 1.1895 %
||T1||/||T2|| : 7.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.888035 |
| 5 5 | 1 1 | 85 | | -0.377963 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.026185 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028428 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.026881 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028428 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.026881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198285
Printed all double excitations greater than 0.026137
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
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 0.5995048672 16.3133572762
2 0.6362592629 17.3134952586
3 0.7785268601 21.1847935070
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.231663221743958
@@ 2 2 -108.194908826060839
@@ 2 3 -108.052641228845559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0512 %
Double Excitation Contribution : 3.9488 %
||T1||/||T2|| : 4.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.949186 |
| 6 5 | 2 1 | 67 | | 0.212963 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.056360 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.054392 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.072735 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.057789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8794 %
Double Excitation Contribution : 4.1206 %
||T1||/||T2|| : 4.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.971156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.040775 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.055407 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053733 |
| 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.054936 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7912 %
Double Excitation Contribution : 3.2088 %
||T1||/||T2|| : 5.4922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.966528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062702 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049464 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.039949 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.048158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035826
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
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 0.5106366686 13.8951305808
2 0.6258038536 17.0289890994
3 0.7687838717 20.9196733072
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.320531420318986
@@ 2 2 -108.205364235348881
@@ 2 3 -108.062384217211800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1187 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6575 %
||T1||/||T2|| : 10.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.921877 |
| 6 5 | 2 1 | 67 | | 0.358224 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024710 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024327 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.021933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.3634 % / 0.9147 %
||T1||/||T2|| : 8.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.976009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027470 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026653 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027509 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9172 %
Double Excitation Contribution (+/-): 0.3301 % / 0.7527 %
||T1||/||T2|| : 9.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.961943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024975 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024327 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.021579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020811
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5995048672 16.3133572762
2 0.6362592629 17.3134952586
3 0.7785268601 21.1847935070
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.231663221743972
@@ 3 2 -108.194908826060555
@@ 3 3 -108.052641228845573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0512 %
Double Excitation Contribution : 3.9488 %
||T1||/||T2|| : 4.9319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.949186 |
| 7 5 | 2 1 | 67 | | 0.212963 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.072735 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.057789 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046909 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.056360 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.054392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8794 %
Double Excitation Contribution : 4.1206 %
||T1||/||T2|| : 4.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.971156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.073999 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.040775 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.054936 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.053654 |
| 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | 0.045992 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.055407 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.053733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7912 %
Double Excitation Contribution : 3.2088 %
||T1||/||T2|| : 5.4922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.966528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049464 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062702 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.039949 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.048158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035826
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 39
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5106366686 13.8951305808
2 0.6258038536 17.0289890994
3 0.7687838717 20.9196733072
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.320531420319000
@@ 3 2 -108.205364235348611
@@ 3 3 -108.062384217211815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1187 %
Double Excitation Contribution (+/-): 0.2238 % / 0.6575 %
||T1||/||T2|| : 10.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.921877 |
| 7 5 | 2 1 | 67 | | 0.358224 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.021933 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.020252 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024710 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7219 %
Double Excitation Contribution (+/-): 0.3634 % / 0.9147 %
||T1||/||T2|| : 8.7888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.976009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.024514 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027509 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.026387 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027470 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.026653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198718
Printed all double excitations greater than 0.022610
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9172 %
Double Excitation Contribution (+/-): 0.3301 % / 0.7527 %
||T1||/||T2|| : 9.5580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.961943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024327 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024975 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.021579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020811
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8021394481 21.8273247134
2 0.8066057909 21.9488600815
3 1.0018538170 27.2618291373
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.029028640767677
@@ 4 2 -108.024562298036074
@@ 4 3 -107.829314271884328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.8273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9276 %
Double Excitation Contribution : 3.0724 %
||T1||/||T2|| : 5.6168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.692346 |
| 3 2 | 1 1 | 17 | | 0.692346 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043121 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040447 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036824 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040447 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.036824 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196904
Printed all double excitations greater than 0.035056
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0041 %
Double Excitation Contribution : 2.9959 %
||T1||/||T2|| : 5.6903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.692985 |
| 3 2 | 1 1 | 17 | | 0.692985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038084 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038084 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.036870 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.038084 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.036870 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.038084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196981
Printed all double excitations greater than 0.034617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1658 %
Double Excitation Contribution : 3.8342 %
||T1||/||T2|| : 5.0081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.977724 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.051144 |
| 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | 0.043225 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.052080 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.051160 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.052080 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.051160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196128
Printed all double excitations greater than 0.039162
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7939088797 21.6033595522
2 0.8075924600 21.9757087131
3 0.9876454301 26.8751992612
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.037259209249584
@@ 4 2 -108.023575628949061
@@ 4 3 -107.843522658829627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.6034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0449 %
Double Excitation Contribution (+/-): 0.2721 % / 0.6831 %
||T1||/||T2|| : 10.1832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697880 |
| 3 2 | 1 1 | 17 | | 0.697880 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006074 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005275 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004484 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006497 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006099 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004970 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004685 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.007295 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004001 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006985 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008374 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006609 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004484 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006497 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004970 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006099 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006074 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005275 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005814 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007569 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005814 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006858 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.008088 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004264 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004685 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.007295 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008374 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004001 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006985 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006609 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006858 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.008088 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004264 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005313 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (-) 8355 | 0.004058 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.007241 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005355 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017713 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007592 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010328 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004005 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016368 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005995 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005833 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011350 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010622 |
| 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.004576 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.012787 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.018254 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008526 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008789 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | (-) 8384 | -0.004878 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009223 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010391 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004702 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.011936 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.015144 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005621 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007035 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007963 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.010534 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004459 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005652 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005313 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (-) 10035 | 0.004058 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007241 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005355 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016368 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005833 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010622 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005995 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.012787 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.018254 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008526 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008789 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017713 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007592 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010328 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004005 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | (-) 10064 | -0.004878 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009223 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010391 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004702 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.011936 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015144 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005621 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007035 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.007963 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.010534 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004459 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005652 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011350 |
| 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.004576 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.007608 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006169 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.007608 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006169 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004848 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.004422 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004848 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.004422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.003909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9644 %
Double Excitation Contribution (+/-): 0.2845 % / 0.7511 %
||T1||/||T2|| : 9.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.700025 |
| 3 2 | 1 1 | 17 | | 0.700025 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020611 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198962
Printed all double excitations greater than 0.020353
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8741 %
Double Excitation Contribution (+/-): 0.2949 % / 0.8309 %
||T1||/||T2|| : 9.3712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.987486 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 1 13 2 1 | 9 101 | (-) 25107 | -0.021396 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.025669 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.025433 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.025669 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.025433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021222
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6155335851 16.7495208771
2 0.6420192074 17.4702313227
3 0.7398206862 20.1315449396
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.215634503853636
@@ 5 2 -108.189148881512310
@@ 5 3 -108.091347402675424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1695 %
Double Excitation Contribution : 3.8305 %
||T1||/||T2|| : 5.0106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.502479 |
| 5 1 | 1 2 | 29 | | 0.801786 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.062460 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.065224 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.039913 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.039913 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.055744 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.046709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196132
Printed all double excitations greater than 0.039143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0861 %
Double Excitation Contribution : 4.9139 %
||T1||/||T2|| : 4.3989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.790903 |
| 1 5 | 2 1 | 90 | | -0.208710 |
| 5 1 | 1 2 | 29 | | -0.501538 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.054169 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.054292 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.054292 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.054169 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.085994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5161 %
Double Excitation Contribution : 4.4839 %
||T1||/||T2|| : 4.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.938748 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.055477 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060673 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060673 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.055477 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.062276 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.055356 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.054907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.195465
Printed all double excitations greater than 0.042351
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 89
Start vector guessed from diagonal
... selected element no. 90
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5765860835 15.6897054476
2 0.6181673315 16.8211887632
3 0.6385406377 17.3755746258
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.254582005433363
@@ 5 2 -108.213000757421668
@@ 5 3 -108.192627451225064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2653 %
Double Excitation Contribution (+/-): 0.2053 % / 0.5293 %
||T1||/||T2|| : 11.6239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.640083 |
| 5 1 | 1 2 | 29 | | 0.667399 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 5 1 2 2 | 33 28 | (-) 3138 | 0.003498 |
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004820 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.008173 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007271 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007041 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.008606 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.007721 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.005092 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.004894 |
| 5 1 1 1 | 28 2 2 2 | 56 29 | (-) 3276 | -0.004066 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007325 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005119 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.013029 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.005017 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.011320 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003819 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.013403 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008280 |
| 1 1 5 1 | 2 1 1 1 | 90 1 | (+) 90 | 0.003959 |
| 1 1 5 1 | 3 1 1 2 | 91 28 | (-) 3196 | 0.003558 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.013403 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008280 |
| 1 1 5 1 | 18 1 1 2 | 106 28 | (-) 3211 | 0.003558 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.005470 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007438 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005199 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011582 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.014502 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005466 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.003841 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004171 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.004965 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.007446 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.013559 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005007 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003859 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008973 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.010398 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004171 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008973 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.010398 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.004965 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.007446 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.013559 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005007 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003859 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011582 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.014502 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005466 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.003841 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.010022 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.006671 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.010022 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.006671 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.006693 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005376 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.007765 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003448 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006229 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007051 |
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003490 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.004173 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.003758 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.003878 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.008315 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006131 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006817 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.003849 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006301 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.004015 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.008196 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006294 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008635 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004959 |
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003833 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.013149 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005159 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007571 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.003959 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.005204 |
| 5 6 2 5 | 27 3 1 1 | 59 68 | (+) 18500 | 0.003483 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004530 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.006881 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.003959 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006301 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.004015 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003849 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.013149 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005159 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007571 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.008196 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006294 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008635 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004959 |
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003833 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.005204 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.003959 |
| 5 7 3 5 | 27 3 1 1 | 67 68 | (+) 25231 | 0.003483 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004530 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.006881 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.003959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.003429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3414 %
Double Excitation Contribution (+/-): 0.2033 % / 0.4553 %
||T1||/||T2|| : 12.2818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.352937 |
| 6 2 | 1 1 | 57 | | -0.589512 |
| 6 2 | 2 1 | 58 | | -0.276378 |
| 7 3 | 1 1 | 73 | | -0.589512 |
| 7 3 | 2 1 | 74 | | -0.276378 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.004927 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.003781 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004789 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.004715 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.003704 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.003302 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.010410 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006489 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005637 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003578 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005637 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003578 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.003325 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004647 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010433 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007818 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008549 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006923 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.015633 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003314 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005684 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.003734 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006329 |
| 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003462 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004314 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005092 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.007634 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.004577 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005487 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005150 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004756 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005646 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.003859 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003291 |
| 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.003462 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004314 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.007634 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.004577 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005487 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005150 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004756 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005646 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003859 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005092 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003291 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007453 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008549 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006925 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006923 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.003429 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004204 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010433 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007818 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.015633 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003314 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005684 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003734 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006329 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.007066 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003896 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004746 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.004745 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.003913 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.005962 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005097 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.005962 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005097 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003694 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004592 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003914 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005895 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.008471 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005171 |
| 6 1 1 2 | 4 3 1 1 | 4 33 | (+) 15540 | -0.003948 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008318 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.005093 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005367 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.003782 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.005494 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003506 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.003646 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.005492 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003504 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.003647 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005216 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.005962 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005097 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004746 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003914 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.005962 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005097 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003694 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004592 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.004745 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.003913 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.005492 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003504 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.003647 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008318 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.005093 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005218 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005367 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003782 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.005494 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003506 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.003646 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005895 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.008471 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.005171 |
| 3 1 5 3 | 3 2 1 1 | 71 40 | (+) 22911 | -0.003948 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007453 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006925 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004204 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.003429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3995 %
Double Excitation Contribution (+/-): 0.4692 % / 1.1313 %
||T1||/||T2|| : 7.8408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.737486 |
| 1 5 | 2 1 | 90 | | -0.257880 |
| 5 1 | 1 2 | 29 | | -0.572879 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026606 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028482 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028482 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.029871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025303
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423818531 14.7589609936
2 0.6574279873 17.8895255536
3 0.8090038069 22.0141134156
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.288786235797602
@@ 6 2 -108.173740101583206
@@ 6 3 -108.022164282056650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2009 %
Double Excitation Contribution : 3.7991 %
||T1||/||T2|| : 5.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.931260 |
| 6 1 | 2 2 | 18 | | 0.275684 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.067351 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.051057 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.054419 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.050251 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.044807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0672 %
Double Excitation Contribution : 3.9328 %
||T1||/||T2|| : 4.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.968030 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.054119 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.056466 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.054528 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.056752 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.058939 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.058515 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.041199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4127 %
Double Excitation Contribution : 3.5873 %
||T1||/||T2|| : 5.1842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.973020 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053798 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.061932 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.040449 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053941 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.041707 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 33
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4915737775 13.3764029284
2 0.6525640210 17.7571702958
3 0.8019541783 21.8222832654
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.339594311362546
@@ 6 2 -108.178604067957764
@@ 6 3 -108.029213910579912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6646 %
||T1||/||T2|| : 10.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.923174 |
| 6 1 | 2 2 | 18 | | 0.357265 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.024293 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.021406 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.023942 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.019758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.3071 % / 0.8856 %
||T1||/||T2|| : 9.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.980605 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.027060 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.028147 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.027242 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.028180 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.029528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.3849 % / 0.8518 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.964233 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026446 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023472 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.023783 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.026614 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030406 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5423818531 14.7589609936
2 0.6574279873 17.8895255536
3 0.8090038069 22.0141134156
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.288786235797616
@@ 7 2 -108.173740101582922
@@ 7 3 -108.022164282056693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2009 %
Double Excitation Contribution : 3.7991 %
||T1||/||T2|| : 5.0321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.931260 |
| 7 1 | 2 2 | 18 | | 0.275684 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.051057 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.067351 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.044807 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.050251 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.054419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0672 %
Double Excitation Contribution : 3.9328 %
||T1||/||T2|| : 4.9424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.968030 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.054528 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.058939 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.056752 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.054119 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.056466 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.058515 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.041199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4127 %
Double Excitation Contribution : 3.5873 %
||T1||/||T2|| : 5.1842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.973020 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053941 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.041707 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.040449 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053798 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061203 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.061932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037880
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 69
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4915737775 13.3764029284
2 0.6525640210 17.7571702958
3 0.8019541783 21.8222832654
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.339594311362561
@@ 7 2 -108.178604067957494
@@ 7 3 -108.029213910579955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0857 %
Double Excitation Contribution (+/-): 0.2496 % / 0.6646 %
||T1||/||T2|| : 10.4103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.923174 |
| 7 1 | 2 2 | 18 | | 0.357265 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.024293 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.019758 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.023942 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.021406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8073 %
Double Excitation Contribution (+/-): 0.3071 % / 0.8856 %
||T1||/||T2|| : 9.1018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.980605 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.027242 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.028180 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.027060 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.028147 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.029528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198804
Printed all double excitations greater than 0.021842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.3849 % / 0.8518 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.964233 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.023783 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.026614 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024638 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026446 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030406 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6805527547 18.5187824821
2 0.6900356948 18.7768264085
3 1.0202438537 27.7622474921
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.150615334256116
@@ 8 2 -108.141132394159044
@@ 8 3 -107.810924235165857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9174 %
Double Excitation Contribution : 2.0826 %
||T1||/||T2|| : 6.8568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.650478 |
| 6 3 | 2 1 | 34 | | 0.252982 |
| 7 2 | 1 1 | 17 | | -0.650476 |
| 7 2 | 2 1 | 18 | | -0.252982 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006376 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006473 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007308 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.007160 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.006672 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008724 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006488 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011079 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006672 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.005982 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.006673 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006613 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.005822 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.007160 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.006672 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.006671 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008724 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006488 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006613 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.005822 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006377 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006473 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007308 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011079 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006672 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.005982 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006548 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006207 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006157 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.013543 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011464 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.006138 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011968 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.005827 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.006381 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013544 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011466 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.006138 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007924 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008514 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011116 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011966 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.005826 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.012469 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.007314 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.012463 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.007310 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.007770 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.005853 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.007768 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.005852 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.005800 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006548 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006207 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006158 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.006139 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011968 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011966 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.005826 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.006382 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.013544 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011466 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007923 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.013543 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011465 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008514 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011115 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.006138 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.005828 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.012464 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.007311 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.005853 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012469 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007314 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007768 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.005852 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.007770 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.005800 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006376 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | 0.007313 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006473 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012513 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.006672 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008406 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020513 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010134 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012411 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.005932 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.016346 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013880 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.007310 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010122 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012486 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.006672 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006214 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.015853 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.005976 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013906 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.006676 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009779 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007348 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007236 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006213 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008908 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.025303 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014053 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006376 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007313 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006473 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012412 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.006672 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006214 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.025302 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014054 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012514 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.016344 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013879 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007310 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010123 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012488 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006672 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008406 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.015850 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.005976 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.013908 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006676 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009779 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007348 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007236 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006213 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008908 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020511 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010135 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.005933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.005773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6196 %
Double Excitation Contribution : 2.3804 %
||T1||/||T2|| : 6.4039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.657113 |
| 6 3 | 2 1 | 34 | | 0.233405 |
| 7 2 | 1 1 | 17 | | 0.657108 |
| 7 2 | 2 1 | 18 | | 0.233403 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.010061 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008796 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006798 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011872 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006245 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | -0.007613 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010061 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.008796 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006798 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.007613 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.011872 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.006245 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006618 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006273 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006180 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.009371 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009668 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012087 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015537 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.013598 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011506 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.028939 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015983 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.006899 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.018120 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014271 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.009563 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | 9086 | -0.009922 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.012650 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007271 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.007725 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | 11101 | 0.009666 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006618 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006273 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.006180 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012087 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015538 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.013597 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.011506 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.028939 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015983 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.006899 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.009371 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009668 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.018120 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.014271 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.009563 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | 16449 | -0.009922 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.012650 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.007271 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.007725 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | 15583 | 0.009666 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.006433 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007574 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006509 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013016 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.006704 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008525 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021722 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.012248 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012476 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.007395 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.017314 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.014399 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007406 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.010351 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.013058 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007143 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.016703 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006329 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.014506 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.006758 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010153 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007697 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | -0.007475 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | 0.006352 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.009200 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.026280 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014397 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006433 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | -0.007574 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006509 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012476 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007144 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.026279 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014398 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.013016 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.017315 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014399 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.007406 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010351 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013058 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.006704 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008525 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016703 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.006329 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.014506 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.006758 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010154 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007697 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007475 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006352 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.009200 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021722 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.012248 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.007396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.006171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3408 %
Double Excitation Contribution : 3.6592 %
||T1||/||T2|| : 5.1311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.950089 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.051808 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.050310 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.050310 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.047947 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.051808 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.042130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038258
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6488075306 17.6549509939
2 0.6807449341 18.5240119510
3 1.0070052715 27.4020073436
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.182360558296622
@@ 8 2 -108.150423154801757
@@ 8 3 -107.824162817434683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4184 %
Double Excitation Contribution (+/-): 0.1557 % / 0.4259 %
||T1||/||T2|| : 13.0746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.640534 |
| 6 3 | 2 1 | 34 | | 0.282723 |
| 7 2 | 1 1 | 17 | | 0.640527 |
| 7 2 | 2 1 | 18 | | 0.282719 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003386 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003190 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003769 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003094 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004051 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003206 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003190 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003633 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003769 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003094 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003206 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003386 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008369 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004051 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007639 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003225 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003169 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006323 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005555 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004453 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004588 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.003511 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004070 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005255 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005184 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005824 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006056 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003960 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003496 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003206 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.005556 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.003238 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.003728 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003169 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005184 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004452 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004588 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003511 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006323 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005555 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004069 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005255 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.005556 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.003238 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006056 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003960 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003496 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003206 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.003728 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005824 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003471 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003398 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003121 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004689 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003449 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003193 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006112 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003658 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009503 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004798 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005801 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006830 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007386 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004706 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006491 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003540 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003447 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004866 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005305 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005786 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003288 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007249 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006512 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003242 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003224 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004511 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003302 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003405 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004255 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011768 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005848 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | -0.003471 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003398 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003121 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004689 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | 0.003449 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003193 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007639 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005801 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003288 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.003225 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011767 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005848 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006112 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006830 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007386 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004706 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006490 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003540 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003447 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004866 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005306 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005786 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003658 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007250 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006512 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003242 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003224 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004510 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003302 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003405 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004255 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008368 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009502 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004798 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199418
Printed all double excitations greater than 0.003050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2421 %
Double Excitation Contribution (+/-): 0.1931 % / 0.5648 %
||T1||/||T2|| : 11.4434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.654775 |
| 6 3 | 2 1 | 34 | | -0.254850 |
| 7 2 | 1 1 | 17 | | 0.654782 |
| 7 2 | 2 1 | 18 | | 0.254853 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.003607 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003678 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004678 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003915 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.004502 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003804 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004678 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004479 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003915 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003805 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003607 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003680 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008715 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004502 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008506 |
| 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.003581 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004721 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004815 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.007835 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004720 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.004815 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.014267 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.008049 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | (-) 7654 | 0.003689 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008571 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.009071 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005119 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007210 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | -0.005120 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004985 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006183 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.004955 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006350 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004048 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003554 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003885 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.004953 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.007836 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004721 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004815 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.014267 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.008049 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | (-) 14377 | -0.003689 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004721 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004815 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.009071 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007210 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004985 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003885 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.004955 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.006351 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.004048 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | -0.003554 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.004953 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006182 |
| 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | -0.003715 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003608 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004989 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (-) 21452 | 0.003680 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006534 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003810 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010432 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005998 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.006006 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.003536 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007451 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008224 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004985 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006985 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003680 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003559 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005095 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005699 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006282 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003549 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007977 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006997 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003667 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004924 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003699 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003641 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004483 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.012623 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006175 |
| 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003715 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.003608 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004989 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (-) 23244 | -0.003679 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.008506 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.006006 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.003549 |
| 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | 0.003581 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.012622 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006175 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006534 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.007449 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.008221 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004985 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.006984 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003680 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | -0.003560 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.005096 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005699 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.006282 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003810 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.007974 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006998 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003668 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004925 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003700 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | -0.003641 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.004482 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008715 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.010432 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005999 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.003537 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199241
Printed all double excitations greater than 0.003482
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9125 %
Double Excitation Contribution (+/-): 0.2738 % / 0.8137 %
||T1||/||T2|| : 9.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.906218 |
| 6 3 | 2 1 | 34 | | 0.236790 |
| 7 2 | 2 1 | 18 | | 0.236780 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.024266 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | (-) 3087 | 0.023395 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | (-) 3951 | 0.023395 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.024266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020857
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -108.8311680889114257
Iter. 1: Coupled cluster CCSD energy : -108.8327097859655481
Iter. 2: Coupled cluster CCSD energy : -108.8375237271465039
Iter. 3: Coupled cluster CCSD energy : -108.8375493372266760
Iter. 4: Coupled cluster CCSD energy : -108.8375900432994996
Iter. 5: Coupled cluster CCSD energy : -108.8375982822155521
Iter. 6: Coupled cluster CCSD energy : -108.8375994878385598
Iter. 7: Coupled cluster CCSD energy : -108.8375998013090111
Iter. 8: Coupled cluster CCSD energy : -108.8375998065844215
CCSD energy converged to within 0.10D-07 is -108.837599806584
Final 2-norm of the CC vector function: 2.19802809D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.8311680889
Total CCSD energy: -108.8375998066
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6353559923 17.2889160169
2 0.6578111124 17.8999509169
3 0.7271428443 19.7865633114
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.202243814273899
@@ 1 2 -108.179788694191132
@@ 1 3 -108.110456962297206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0819 %
Double Excitation Contribution : 4.9181 %
||T1||/||T2|| : 4.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.945954 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.059336 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.059174 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059381 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.059174 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195020
Printed all double excitations greater than 0.044353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3410 %
Double Excitation Contribution : 4.6590 %
||T1||/||T2|| : 4.5237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.284493 |
| 5 5 | 1 1 | 85 | | 0.897074 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.073813 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.050096 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.049223 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.051455 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.049223 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.051455 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.049016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.195285
Printed all double excitations greater than 0.043169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7681 %
Double Excitation Contribution : 5.2319 %
||T1||/||T2|| : 4.2560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.888512 |
| 5 5 | 1 1 | 85 | | -0.326598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.071977 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.058202 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.056734 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.058202 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.056734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194698
Printed all double excitations greater than 0.045747
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5718430028 15.5606396580
2 0.6400399097 17.4163718922
3 0.7185077794 19.5515912436
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.265756803746427
@@ 1 2 -108.197559896897445
@@ 1 3 -108.119092027166744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0008 %
Double Excitation Contribution (+/-): 0.2747 % / 0.7245 %
||T1||/||T2|| : 9.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.855239 |
| 5 5 | 1 1 | 85 | | 0.466391 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.021489 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.022407 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.021489 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.022407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.3115 % / 1.2162 %
||T1||/||T2|| : 8.0284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.431654 |
| 1 1 | 2 2 | 29 | | 0.468365 |
| 5 5 | 1 1 | 85 | | 0.749797 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.034220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2846 %
Double Excitation Contribution (+/-): 0.3862 % / 1.3292 %
||T1||/||T2|| : 7.5694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.199081 |
| 1 1 | 2 2 | 29 | | 0.861142 |
| 5 5 | 1 1 | 85 | | -0.420257 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.029705 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028104 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.027770 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028104 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.027770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026195
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5954233691 16.2022940629
2 0.6367961863 17.3281056899
3 0.7751012595 21.0915781746
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.242176437530745
@@ 2 2 -108.200803620246987
@@ 2 3 -108.062498547056478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3932 %
Double Excitation Contribution : 5.6068 %
||T1||/||T2|| : 4.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.937638 |
| 6 5 | 2 1 | 67 | | 0.218610 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.062039 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.059190 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.049086 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.095260 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.070251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1989 %
Double Excitation Contribution : 4.8011 %
||T1||/||T2|| : 4.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.966022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.045541 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.057819 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057706 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.056990 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0677 %
Double Excitation Contribution : 3.9323 %
||T1||/||T2|| : 4.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.962949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058265 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043942 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.042998 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.053211 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039660
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5080856433 13.8257136524
2 0.6253526020 17.0167099186
3 0.7647920881 20.8110513491
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.329514163247765
@@ 2 2 -108.212247204625413
@@ 2 3 -108.072807718516913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution (+/-): 0.1890 % / 0.9162 %
||T1||/||T2|| : 9.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.918546 |
| 6 5 | 2 1 | 67 | | 0.362037 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.029911 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.028610 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.023754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5852 %
Double Excitation Contribution (+/-): 0.3017 % / 1.1130 %
||T1||/||T2|| : 8.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.974197 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028874 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028790 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.029145 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7613 %
Double Excitation Contribution (+/-): 0.2938 % / 0.9449 %
||T1||/||T2|| : 8.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.961913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.022804 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.022435 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022259
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5954233691 16.2022940629
2 0.6367961863 17.3281056899
3 0.7751012595 21.0915781746
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.242176437530745
@@ 3 2 -108.200803620247299
@@ 3 3 -108.062498547056464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3932 %
Double Excitation Contribution : 5.6068 %
||T1||/||T2|| : 4.1031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.937638 |
| 7 5 | 2 1 | 67 | | 0.218610 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.095260 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.070251 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.049086 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.062039 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.059190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194312
Printed all double excitations greater than 0.047358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1989 %
Double Excitation Contribution : 4.8011 %
||T1||/||T2|| : 4.4529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.966022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080040 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.045541 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.056990 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.057646 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.057819 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.057706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195140
Printed all double excitations greater than 0.043823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0677 %
Double Excitation Contribution : 3.9323 %
||T1||/||T2|| : 4.9427
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.962949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043942 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058265 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.042998 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.053211 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.041085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5080856433 13.8257136524
2 0.6253526020 17.0167099186
3 0.7647920881 20.8110513491
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.329514163247779
@@ 3 2 -108.212247204625669
@@ 3 3 -108.072807718516898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8948 %
Double Excitation Contribution (+/-): 0.1890 % / 0.9162 %
||T1||/||T2|| : 9.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.918546 |
| 7 5 | 2 1 | 67 | | 0.362037 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.023754 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.024095 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.029911 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.028610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5852 %
Double Excitation Contribution (+/-): 0.3017 % / 1.1130 %
||T1||/||T2|| : 8.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.974197 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.027625 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.029145 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.028545 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028874 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198580
Printed all double excitations greater than 0.023789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7613 %
Double Excitation Contribution (+/-): 0.2938 % / 0.9449 %
||T1||/||T2|| : 8.9292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.961913 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.022804 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.022435 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.023252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022259
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7975310705 21.7019243786
2 0.8015367519 21.8109245148
3 0.9923606067 27.0035057442
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.040068736091342
@@ 4 2 -108.036063054668503
@@ 4 3 -107.845239199868502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.7019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2199 %
Double Excitation Contribution : 3.7801 %
||T1||/||T2|| : 5.0452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.689527 |
| 3 2 | 1 1 | 17 | | 0.689527 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040315 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.039393 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.039393 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196183
Printed all double excitations greater than 0.038885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2215 %
Double Excitation Contribution : 3.7785 %
||T1||/||T2|| : 5.0464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.689855 |
| 3 2 | 1 1 | 17 | | 0.689855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.008892 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.008892 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013146 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.013248 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012622 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.012011 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.013146 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.013248 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.012011 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.017674 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.018257 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.028278 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.023852 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.013146 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.012011 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.013248 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012622 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013146 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.012011 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.013248 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.011547 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.011547 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.011547 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.011547 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.020839 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.012066 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.017674 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.028278 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.018257 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.023852 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.020839 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.012066 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | -0.009366 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.035000 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.015352 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019013 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | -0.008942 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.035000 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.011821 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020203 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009828 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.038675 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.017054 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009829 |
| 2 1 3 1 | 10 7 1 2 | 41 34 | 8384 | 0.008240 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022857 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | 8386 | -0.008949 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.032896 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.014289 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023997 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.012999 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009828 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | 0.009366 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.035000 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.011821 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020203 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.038675 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.017054 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009829 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.035000 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.015352 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019013 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | 0.008942 |
| 8 2 5 2 | 1 11 1 1 | 47 65 | 10064 | -0.008240 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022857 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | 10066 | 0.008949 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.032896 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.014289 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023997 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.012999 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.008317 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009497 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.027217 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.023984 |
| 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008713 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.008317 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009497 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.027217 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.023984 |
| 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008713 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010412 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | 0.008870 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010412 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | -0.008870 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.010298 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.010243 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.008771 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.010243 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.008771 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.010243 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.010298 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.010243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.007775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0089 %
Double Excitation Contribution : 7.9911 %
||T1||/||T2|| : 3.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.956723 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.069134 |
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | 0.061829 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.124798 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.064211 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.064211 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.058889 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.056859 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.058889 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.056859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.191843
Printed all double excitations greater than 0.056537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7890048211 21.4699133292
2 0.8025577300 21.8387067430
3 0.9827727462 26.7426067889
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.048594985531665
@@ 4 2 -108.035042076535234
@@ 4 3 -107.854827060347134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.4699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8677 %
Double Excitation Contribution (+/-): 0.2563 % / 0.8760 %
||T1||/||T2|| : 9.3443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.697053 |
| 3 2 | 1 1 | 17 | | 0.697053 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005611 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005976 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006663 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006629 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005910 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004456 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008442 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004361 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008915 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.012936 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011199 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006663 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005910 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006629 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005611 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005976 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.005956 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.006732 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.005956 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.007719 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010590 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005756 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004919 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004456 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008442 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.012936 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | 0.004361 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.008915 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.011199 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.007719 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010590 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004919 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005756 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006266 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004781 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016356 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007998 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009592 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004725 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.014977 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005153 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005818 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009385 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009967 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013180 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020077 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007980 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008535 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005039 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009373 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011653 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004559 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012311 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016826 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005481 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007429 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008281 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012149 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006553 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006266 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004781 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.014977 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.005818 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009967 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005153 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013180 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020077 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.007980 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.008535 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005039 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016356 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007998 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009592 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004725 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009373 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011653 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004559 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012311 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016826 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005481 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.007429 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.008281 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.012149 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006553 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009385 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004677 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.013416 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.011742 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004677 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013416 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.011742 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005036 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004350 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005036 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | 0.004350 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.004796 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005600 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005281 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.004796 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.005600 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.004256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7822 %
Double Excitation Contribution (+/-): 0.2658 % / 0.9519 %
||T1||/||T2|| : 9.0066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.699062 |
| 3 2 | 1 1 | 17 | | 0.699062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005945 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004531 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004531 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005785 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006145 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005785 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006145 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004913 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009014 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (+) 67 | 0.004534 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009273 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013903 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012038 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005785 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006145 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005785 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006145 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.004846 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005623 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.004981 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005623 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008266 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.011065 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.006076 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004953 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.004913 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009014 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.013903 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (+) 5347 | -0.004534 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009273 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.012038 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.008266 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.011065 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004953 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006076 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006375 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004775 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018990 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008169 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009832 |
| 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004776 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016269 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005335 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.005653 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010555 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010080 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005051 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.013076 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.020286 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.007767 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.008436 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005051 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009359 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011645 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004567 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012191 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016883 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005437 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007443 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.008220 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012211 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006613 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005051 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006375 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004775 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.016269 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005653 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010080 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005335 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013076 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020286 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.007767 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.008436 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005051 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018990 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008169 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009832 |
| 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | -0.004776 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009359 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011645 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | -0.004567 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012191 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016883 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005437 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007443 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.008220 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012211 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006613 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010555 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004603 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.013341 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012050 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004603 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.013341 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012050 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005050 |
| 3 2 5 5 | 5 1 1 1 | 73 69 | (-) 18326 | -0.004485 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005050 |
| 3 2 5 5 | 1 5 1 1 | 69 73 | (-) 18654 | -0.004485 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005549 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.005944 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006688 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.005549 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.005944 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.006688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.004414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5886 %
Double Excitation Contribution (+/-): 0.2566 % / 1.1548 %
||T1||/||T2|| : 8.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.985755 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.024192 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.029899 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.029274 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.029899 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.029274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023761
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6147286889 16.7276185392
2 0.6455397027 17.5660288722
3 0.7427091107 20.2101429681
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.222871117660432
@@ 5 2 -108.192060103912695
@@ 5 3 -108.094890695861224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2875 %
Double Excitation Contribution : 4.7125 %
||T1||/||T2|| : 4.4967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.567314 |
| 5 1 | 1 2 | 29 | | 0.746324 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.061107 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.069678 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.057936 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.062913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195231
Printed all double excitations greater than 0.043417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3098 %
Double Excitation Contribution : 5.6902 %
||T1||/||T2|| : 4.0711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.730367 |
| 1 5 | 2 1 | 90 | | -0.257511 |
| 5 1 | 1 2 | 29 | | -0.562096 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.053883 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.052144 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.052144 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.053883 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.076597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194226
Printed all double excitations greater than 0.047708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6863 %
Double Excitation Contribution : 5.3137 %
||T1||/||T2|| : 4.2213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.920213 |
| 5 1 | 1 2 | 29 | | -0.207029 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.058485 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.060886 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.060886 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.058485 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.067861 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.049413 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.059323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.194614
Printed all double excitations greater than 0.046103
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5742282131 15.6255445305
2 0.6126099005 16.6699633729
3 0.6415808074 17.4583018531
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.263371593498789
@@ 5 2 -108.224989906098500
@@ 5 3 -108.196018999139440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1412 %
Double Excitation Contribution (+/-): 0.1721 % / 0.6867 %
||T1||/||T2|| : 10.7445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.648451 |
| 5 1 | 1 2 | 29 | | 0.642031 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004281 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.010119 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.007925 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.006926 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.009366 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.008811 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004512 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005851 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007505 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005325 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.014279 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004013 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.012253 |
| 6 1 2 1 | 8 1 1 2 | 64 28 | (-) 3169 | 0.003853 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.012978 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.008345 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.012978 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.008345 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004514 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007260 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005164 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.011334 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.015018 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.005958 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004204 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004764 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.005965 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006310 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.015999 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.005811 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004586 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.008139 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.012548 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004764 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.008139 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.012548 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.005965 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006310 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.015999 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.005811 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004586 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.011334 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.015018 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.005958 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004204 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.011732 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.007845 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.011732 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.007845 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.007429 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005476 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009100 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.003868 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.005982 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007009 |
| 5 5 1 5 | 2 10 2 1 | 30 94 | (-) 10725 | -0.003717 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005075 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004310 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.008200 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.009597 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004051 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006201 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004074 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006208 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.004466 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.010762 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.008308 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.005950 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009331 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006467 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.008325 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.012061 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004382 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.006988 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004417 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.007197 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.004849 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.004818 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.007602 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004417 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.010762 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.008308 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.004466 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.012061 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004382 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.006988 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.005950 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009331 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006467 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.008325 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.007197 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.004849 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004417 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.004818 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.007602 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.003707
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2347 %
Double Excitation Contribution (+/-): 0.1822 % / 0.5831 %
||T1||/||T2|| : 11.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.337060 |
| 6 2 | 1 1 | 57 | | -0.585833 |
| 6 2 | 2 1 | 58 | | -0.277689 |
| 7 3 | 1 1 | 73 | | -0.585833 |
| 7 3 | 2 1 | 74 | | -0.277689 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.006229 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004266 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004458 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005379 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004440 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.009470 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.006882 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.004752 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004752 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004283 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010133 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007330 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.007630 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006085 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.014694 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.006298 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004291 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005757 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003737 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004930 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007544 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.005355 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005599 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004801 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.004912 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004349 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003737 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004930 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007544 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.005355 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005599 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004801 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.004912 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004349 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006858 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007630 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006993 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006085 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003525 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004392 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010133 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007330 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.014694 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.006298 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004291 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005757 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.003580 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003522 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.003503 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003983 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006741 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.006740 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.005609 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.006601 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005792 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.006601 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005791 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003983 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004660 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004060 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005761 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006446 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006046 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.005609 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010133 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.006832 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009671 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.007336 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004650 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005111 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005942 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004992 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006712 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004930 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.003981 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004554 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003747 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006711 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004929 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004556 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003748 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.004987 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.006601 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005791 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003983 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006446 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006741 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006046 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.005609 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003983 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.004660 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006601 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005792 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004060 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005761 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.006740 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.005609 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006711 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004929 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003748 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004556 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.007336 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004650 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.004988 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005111 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005942 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004992 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006712 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004930 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003981 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004554 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003747 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010133 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.006832 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009671 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006858 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.006993 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004392 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.003499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3222 %
Double Excitation Contribution (+/-): 0.3369 % / 1.3409 %
||T1||/||T2|| : 7.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.712952 |
| 1 5 | 2 1 | 90 | | -0.309492 |
| 5 1 | 1 2 | 29 | | -0.592708 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.026129 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.028634 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.028634 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.026129 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.027731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198315
Printed all double excitations greater than 0.025906
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402749251 14.7016285668
2 0.6570188850 17.8783933125
3 0.8077030871 21.9787190319
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.297324881449697
@@ 6 2 -108.180580921601546
@@ 6 3 -108.029896719437517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0490 %
Double Excitation Contribution : 4.9510 %
||T1||/||T2|| : 4.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.922682 |
| 6 1 | 2 2 | 18 | | 0.281866 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084718 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.045953 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.054658 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.064470 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.053180 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.048730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.961819 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.058520 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.058438 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.058897 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.059424 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.052224 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.063522 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.046974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8096 %
Double Excitation Contribution : 4.1904 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.968796 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.044817 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.064029 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.045079 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.053473 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4898647509 13.3298979470
2 0.6507208372 17.7070147137
3 0.8007772971 21.7902586990
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.347735055710046
@@ 6 2 -108.186878969414593
@@ 6 3 -108.036822509448811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.2151 % / 0.8641 %
||T1||/||T2|| : 9.5743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.919707 |
| 6 1 | 2 2 | 18 | | 0.362963 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.029019 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.022661 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.027859 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.021054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5873 %
Double Excitation Contribution (+/-): 0.2220 % / 1.1906 %
||T1||/||T2|| : 8.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.977887 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.029539 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.030194 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.029696 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.029875 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.036759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.3155 % / 1.0064 %
||T1||/||T2|| : 8.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.966011 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.023668 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024857 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.027519 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.026382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402749251 14.7016285668
2 0.6570188850 17.8783933125
3 0.8077030871 21.9787190319
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.297324881449683
@@ 7 2 -108.180580921601830
@@ 7 3 -108.029896719437502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0490 %
Double Excitation Contribution : 4.9510 %
||T1||/||T2|| : 4.3815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.922682 |
| 7 1 | 2 2 | 18 | | 0.281866 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.054658 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084718 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.045953 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.048730 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.053180 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.064470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194986
Printed all double excitations greater than 0.044502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1133 %
Double Excitation Contribution : 4.8867 %
||T1||/||T2|| : 4.4118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.961819 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.058897 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.052224 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.059424 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.058520 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.058438 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.063522 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.046974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8096 %
Double Excitation Contribution : 4.1904 %
||T1||/||T2|| : 4.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.968796 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.041692 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.053473 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.045079 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.044817 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052638 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.064029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4898647509 13.3298979470
2 0.6507208372 17.7070147136
3 0.8007772971 21.7902586990
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.347735055710046
@@ 7 2 -108.186878969414877
@@ 7 3 -108.036822509448754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.2151 % / 0.8641 %
||T1||/||T2|| : 9.5743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.919707 |
| 7 1 | 2 2 | 18 | | 0.362963 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.029019 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.021054 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.027859 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.022661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5873 %
Double Excitation Contribution (+/-): 0.2220 % / 1.1906 %
||T1||/||T2|| : 8.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.977887 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.029696 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.029875 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.029539 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.030194 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.036759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198582
Printed all double excitations greater than 0.023771
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6781 %
Double Excitation Contribution (+/-): 0.3155 % / 1.0064 %
||T1||/||T2|| : 8.6399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.966011 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024857 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.027519 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.026382 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.022995
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6763480370 18.4043662947
2 0.6829685450 18.5845194805
3 1.0143855691 27.6028354575
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.161251769576097
@@ 8 2 -108.154631261613872
@@ 8 3 -107.823214237495279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4143 %
Double Excitation Contribution : 2.5857 %
||T1||/||T2|| : 6.1380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.647133 |
| 6 3 | 2 1 | 34 | | 0.256432 |
| 7 2 | 1 1 | 17 | | -0.647133 |
| 7 2 | 2 1 | 18 | | -0.256432 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007774 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008147 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011111 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008811 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009261 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006729 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.011649 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008811 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.006652 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009369 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007091 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006505 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008811 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009369 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007091 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009261 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006729 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006505 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007774 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008147 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011111 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.011649 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008811 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.006652 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006739 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006673 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014411 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012922 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007757 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015643 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009118 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.011016 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014411 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012923 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007757 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.011309 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008585 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.013553 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015642 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009117 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015059 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009781 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015055 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009778 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009761 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007150 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.009757 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007147 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008093 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007132 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006739 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006673 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007757 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015643 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015642 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009117 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.011016 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014411 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012923 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.011309 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014411 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012922 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008585 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.013553 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007757 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009118 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015055 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009778 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007150 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015059 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009781 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.009757 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007147 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009761 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008093 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007132 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007774 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008147 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.010503 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008811 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010354 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.016960 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010329 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.010095 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.015688 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014583 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011112 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.011132 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.012710 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008811 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007217 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.016359 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.015242 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009371 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.009890 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.006581 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007314 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006726 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010137 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007088 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.023589 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015712 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007774 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008147 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.010095 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008811 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007217 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.023589 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015712 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.010503 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.015688 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014583 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011112 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.011132 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.012710 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008811 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010354 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.016359 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.015242 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009371 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.009890 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.006581 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007314 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006726 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010137 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007088 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.016960 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.197397
Printed all double excitations greater than 0.006432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4884 %
Double Excitation Contribution : 3.5116 %
||T1||/||T2|| : 5.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.651135 |
| 6 3 | 2 1 | 34 | | 0.237825 |
| 7 2 | 1 1 | 17 | | 0.651135 |
| 7 2 | 2 1 | 18 | | 0.237825 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.050449 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.050449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196457
Printed all double excitations greater than 0.037479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6557 %
Double Excitation Contribution : 5.3443 %
||T1||/||T2|| : 4.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.943769 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.058107 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.056127 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.056127 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.049994 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.058107 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.053614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046235
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6439878867 17.5238018105
2 0.6726421692 18.3035245019
3 0.9984447738 27.1690643531
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.193611919924436
@@ 8 2 -108.164957637387005
@@ 8 3 -107.839155032755087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1379 % / 0.5435 %
||T1||/||T2|| : 12.0731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.638379 |
| 6 3 | 2 1 | 34 | | 0.286702 |
| 7 2 | 1 1 | 17 | | 0.638379 |
| 7 2 | 2 1 | 18 | | 0.286702 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003843 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003565 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.003936 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003394 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003401 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003843 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003565 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003394 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006602 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.003936 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006446 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003334 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007138 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006464 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004135 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.003484 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003411 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004215 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004381 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005105 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.005473 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004439 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006627 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007398 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004439 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005065 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004599 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004500 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.005744 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005464 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004353 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (+) 9273 | 0.003326 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004066 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007069 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004613 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004758 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003605 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003687 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | (-) 12108 | 0.003306 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003334 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007398 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004439 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004215 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004381 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005105 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.005473 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007138 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006464 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004439 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.006627 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004135 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.003484 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003411 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007069 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004613 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003605 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005744 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005464 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004353 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (+) 16644 | 0.003326 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004066 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004758 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005065 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.004599 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004500 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003687 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | (-) 18831 | 0.003306 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003315 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003968 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004158 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004041 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.005575 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004404 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008095 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004962 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.004847 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006189 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.007100 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.004190 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006890 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005487 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005373 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005019 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.005921 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004460 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.007533 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007199 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.004714 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004837 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003515 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.004911 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003519 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011597 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006497 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003315 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003968 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004158 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004041 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006446 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.004847 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004460 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011597 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006497 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.005575 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006189 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.007100 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004190 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006890 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005487 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005373 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005019 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.005921 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004404 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.007533 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007199 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004714 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004837 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003515 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.004911 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003519 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006602 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008095 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004962 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.1701 % / 0.8897 %
||T1||/||T2|| : 9.6623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.651084 |
| 6 3 | 2 1 | 34 | | -0.261018 |
| 7 2 | 1 1 | 17 | | 0.651084 |
| 7 2 | 2 1 | 18 | | 0.261018 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025757 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8784 %
Double Excitation Contribution (+/-): 0.2094 % / 1.9122 %
||T1||/||T2|| : 6.7922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.937936 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.030617 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.030617 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.030401 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.047355 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.030400 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.047355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029132
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -108.8375998065844215
Iter. 1: Coupled cluster CC3 energy : -108.8495015314991434
Iter. 2: Coupled cluster CC3 energy : -108.8494612369548946
Iter. 3: Coupled cluster CC3 energy : -108.8496892041861486
Iter. 4: Coupled cluster CC3 energy : -108.8496899172126859
Iter. 5: Coupled cluster CC3 energy : -108.8496888458385854
Iter. 6: Coupled cluster CC3 energy : -108.8496889889993327
Iter. 7: Coupled cluster CC3 energy : -108.8496890655584508
Iter. 8: Coupled cluster CC3 energy : -108.8496890653684659
CC3 energy converged to within 0.10D-07 is -108.849689065368
Final 2-norm of the CC vector function: 6.89359022D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.8375998066
Total CC3 energy: -108.8496890654
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.727143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6322365104 17.2040305961
2 0.6563643550 17.8605826466
3 0.7243551999 19.7107076492
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.217452554966101
@@ 1 2 -108.193324710332107
@@ 1 3 -108.125333865459012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6526 %
Double Excitation Contribution : 6.3474 %
||T1||/||T2|| : 3.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.939321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193548
Printed all double excitations greater than 0.050388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2040 %
Double Excitation Contribution : 5.7960 %
||T1||/||T2|| : 4.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.288585 |
| 5 5 | 1 1 | 85 | | 0.892587 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085178 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059115 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059115 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.194117
Printed all double excitations greater than 0.048150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2059 %
Double Excitation Contribution : 6.7941 %
||T1||/||T2|| : 3.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.881309 |
| 5 5 | 1 1 | 85 | | -0.325358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086785 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063443 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193086
Printed all double excitations greater than 0.052131
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= 0.724355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632233 17.203928
2 0.656362 17.860523
3 0.724353 19.710642
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.125336261072363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6525 %
Double Excitation Contribution : 6.3475 %
||T1||/||T2|| : 3.8411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.939321 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.073021 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.070121 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066744 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.070121 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.193548
Printed all double excitations greater than 0.050388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2040 %
Double Excitation Contribution : 5.7960 %
||T1||/||T2|| : 4.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.288569 |
| 5 5 | 1 1 | 85 | | 0.892586 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.085180 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057616 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059114 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058466 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059114 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058466 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2059 %
Double Excitation Contribution : 6.7941 %
||T1||/||T2|| : 3.7039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.881314 |
| 5 5 | 1 1 | 85 | | -0.325345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.086786 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068359 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | 0.063444 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068359 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | 0.063444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193086
Printed all double excitations greater than 0.052131
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= 0.656362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632264 17.204767
2 0.656370 17.860742
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.193318872420576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6901 %
Double Excitation Contribution : 6.3099 %
||T1||/||T2|| : 3.8533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.939581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072599 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069845 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066596 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069845 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193587
Printed all double excitations greater than 0.050239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2338 %
Double Excitation Contribution : 5.7662 %
||T1||/||T2|| : 4.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.288538 |
| 5 5 | 1 1 | 85 | | 0.892756 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | 0.084815 |
| 5 5 5 5 | 1 1 1 1 | 85 85 | 3655 | 0.057384 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.058875 |
| 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | 0.058331 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.058875 |
| 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | 0.058331 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.194148
Printed all double excitations greater than 0.048026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.632264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.632274 17.205039
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.217415503513323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7022 %
Double Excitation Contribution : 6.2978 %
||T1||/||T2|| : 3.8573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.939645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.072462 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.069756 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.066547 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.069756 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.066547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193600
Printed all double excitations greater than 0.050191
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.718508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5702278166 15.5166882039
2 0.6386905746 17.3796546178
3 0.7160230064 19.4839771295
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.279461248797247
@@ 1 2 -108.210998490730063
@@ 1 3 -108.133666059000333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7527 %
Double Excitation Contribution (+/-): 0.3582 % / 0.8892 %
||T1||/||T2|| : 8.8978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.857968 |
| 5 5 | 1 1 | 85 | | 0.459275 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0161 %
Double Excitation Contribution (+/-): 0.4077 % / 1.5762 %
||T1||/||T2|| : 7.0289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.415132 |
| 1 1 | 2 2 | 29 | | 0.466356 |
| 5 5 | 1 1 | 85 | | 0.757289 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028170
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.5144 % / 1.7598 %
||T1||/||T2|| : 6.5552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.860647 |
| 5 5 | 1 1 | 85 | | -0.417591 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033150 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031171 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033150 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.716023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570224 15.516597
2 0.638684 17.379463
3 0.716015 19.483756
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.133674202469649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7526 %
Double Excitation Contribution (+/-): 0.3582 % / 0.8892 %
||T1||/||T2|| : 8.8977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.857978 |
| 5 5 | 1 1 | 85 | | 0.459258 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.025019 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024950 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.025019 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198749
Printed all double excitations greater than 0.022337
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0161 %
Double Excitation Contribution (+/-): 0.4077 % / 1.5762 %
||T1||/||T2|| : 7.0288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.415120 |
| 1 1 | 2 2 | 29 | | 0.466335 |
| 5 5 | 1 1 | 85 | | 0.757309 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.028171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7258 %
Double Excitation Contribution (+/-): 0.5144 % / 1.7598 %
||T1||/||T2|| : 6.5553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.860660 |
| 5 5 | 1 1 | 85 | | -0.417568 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 2 1 2 | 85 29 | (-) 3599 | 0.035182 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.033151 |
| 1 6 5 2 | 2 2 1 1 | 90 58 | (-) 18518 | -0.031172 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.033151 |
| 1 7 5 3 | 2 2 1 1 | 90 74 | (-) 18534 | -0.031172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030161
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= 0.638684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570236 15.516918
2 0.638691 17.379679
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.210997582181676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.3558 % / 0.8854 %
||T1||/||T2|| : 8.9201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.857983 |
| 5 5 | 1 1 | 85 | | 0.459322 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024936 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024905 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024936 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.4049 % / 1.5659 %
||T1||/||T2|| : 7.0528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.415435 |
| 1 1 | 2 2 | 29 | | 0.466291 |
| 5 5 | 1 1 | 85 | | 0.757256 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | -0.041702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.570236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.570247 15.517213
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.279441950166714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7639 %
Double Excitation Contribution (+/-): 0.3539 % / 0.8821 %
||T1||/||T2|| : 8.9388
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.858027 |
| 5 5 | 1 1 | 85 | | 0.459297 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.024867 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024867 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.024867 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198760
Printed all double excitations greater than 0.022236
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5940426002 16.1647214317
2 0.6345825221 17.2678688230
3 0.7696746230 20.9439118835
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.255646465149098
@@ 2 2 -108.215106543223811
@@ 2 3 -108.080014442355292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9105 %
Double Excitation Contribution : 7.0895 %
||T1||/||T2|| : 3.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.929635 |
| 6 5 | 2 1 | 67 | | 0.217628 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074317 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192780
Printed all double excitations greater than 0.053252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8519 %
Double Excitation Contribution : 6.1481 %
||T1||/||T2|| : 3.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.958974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053919 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068043 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064662 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066569 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193754
Printed all double excitations greater than 0.049591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9941 %
Double Excitation Contribution : 5.0059 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.958100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044748
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= 0.769675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594043 16.164741
2 0.634584 17.267918
3 0.769678 20.943997
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.080011326804922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9105 %
Double Excitation Contribution : 7.0895 %
||T1||/||T2|| : 3.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.929635 |
| 6 5 | 2 1 | 67 | | 0.217629 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.074318 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.067285 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056502 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.112728 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192780
Printed all double excitations greater than 0.053252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8546 %
Double Excitation Contribution : 6.1454 %
||T1||/||T2|| : 3.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.958987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053903 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.068027 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064651 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066555 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9941 %
Double Excitation Contribution : 5.0059 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.958099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068118 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.052927 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.051231 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.062901 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044748
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= 0.634584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594120 16.166824
2 0.634616 17.268785
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.215072890118861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9747 %
Double Excitation Contribution : 7.0253 %
||T1||/||T2|| : 3.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.929991 |
| 6 5 | 2 1 | 67 | | 0.217522 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073765 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066998 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056270 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111981 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9210 %
Double Excitation Contribution : 6.0790 %
||T1||/||T2|| : 3.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.959298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | 1765 | 0.053422 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.067563 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064398 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.066129 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.063987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049311
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594141 16.167404
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.255547879033301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9922 %
Double Excitation Contribution : 7.0078 %
||T1||/||T2|| : 3.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.930093 |
| 6 5 | 2 1 | 67 | | 0.217481 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.073622 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.066921 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.056205 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111779 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.079049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052945
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5079817500 13.8228865707
2 0.6238224237 16.9750716488
3 0.7601137618 20.6837476155
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.341707315374194
@@ 2 2 -108.225866641716124
@@ 2 3 -108.089575303571209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
||T1||/||T2|| : 8.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.917097 |
| 6 5 | 2 1 | 67 | | 0.362856 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
||T1||/||T2|| : 7.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972116 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3982 %
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
||T1||/||T2|| : 7.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025312
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= 0.760114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507977 13.822766
2 0.623811 16.974764
3 0.760109 20.683618
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.089580063289205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
||T1||/||T2|| : 8.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.917097 |
| 6 5 | 2 1 | 67 | | 0.362856 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035512 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032446 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
||T1||/||T2|| : 7.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033864 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032194 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033986 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3983 %
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
||T1||/||T2|| : 7.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.961168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026938 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026726 |
| 1 1 2 1 | 13 16 1 2 | 43 43 | (-) 3445 | -0.025850 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | (-) 3388 | -0.027413 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025312
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= 0.623811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508041 13.824491
2 0.623828 16.975228
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.225860888904734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6533 %
Double Excitation Contribution (+/-): 0.2282 % / 1.1185 %
||T1||/||T2|| : 8.5590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.917197 |
| 6 5 | 2 1 | 67 | | 0.362702 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035283 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032322 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2070 %
Double Excitation Contribution (+/-): 0.3881 % / 1.4049 %
||T1||/||T2|| : 7.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.972213 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 |
| 4 1 3 1 | 7 22 1 1 | 64 22 | (-) 1765 | -0.027312 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033634 |
| 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.032068 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033764 |
| 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.031660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026781
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508085 13.825705
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.341603753171668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6609 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1121 %
||T1||/||T2|| : 8.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.917281 |
| 6 5 | 2 1 | 67 | | 0.362585 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035118 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.032231 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.026104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023144
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.775101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5940426002 16.1647214317
2 0.6345825221 17.2678688230
3 0.7696746230 20.9439118835
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.255646465149084
@@ 3 2 -108.215106543223953
@@ 3 3 -108.080014442355306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9105 %
Double Excitation Contribution : 7.0895 %
||T1||/||T2|| : 3.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.929635 |
| 7 5 | 2 1 | 67 | | 0.217628 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054341 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079439 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074317 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192780
Printed all double excitations greater than 0.053252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8519 %
Double Excitation Contribution : 6.1481 %
||T1||/||T2|| : 3.9071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.958974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096812 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053919 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066569 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064236 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068043 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193754
Printed all double excitations greater than 0.049591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9941 %
Double Excitation Contribution : 5.0059 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.958100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044748
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= 0.769675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594043 16.164741
2 0.634584 17.267918
3 0.769678 20.943997
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.080011326804922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9105 %
Double Excitation Contribution : 7.0895 %
||T1||/||T2|| : 3.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.929635 |
| 7 5 | 2 1 | 67 | | 0.217629 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.054340 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.112728 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079440 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.054261 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056502 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.074318 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.067285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192780
Printed all double excitations greater than 0.053252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8546 %
Double Excitation Contribution : 6.1454 %
||T1||/||T2|| : 3.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.958987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.096781 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053903 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066555 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.064226 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.068027 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193757
Printed all double excitations greater than 0.049580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9941 %
Double Excitation Contribution : 5.0059 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.958099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.052927 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068118 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.051231 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.062901 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.048725 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.046782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044748
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= 0.634584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594120 16.166824
2 0.634616 17.268785
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.215072890119004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9747 %
Double Excitation Contribution : 7.0253 %
||T1||/||T2|| : 3.6379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.929991 |
| 7 5 | 2 1 | 67 | | 0.217522 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053818 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111981 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079135 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053836 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056270 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073765 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053011
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9210 %
Double Excitation Contribution : 6.0790 %
||T1||/||T2|| : 3.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.959298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.095845 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | 1765 | 0.053422 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.066129 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.063987 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.067563 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.064398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049311
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.594120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.594141 16.167404
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.255547879033301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9922 %
Double Excitation Contribution : 7.0078 %
||T1||/||T2|| : 3.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.930093 |
| 7 5 | 2 1 | 67 | | 0.217481 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.053677 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111779 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.079049 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053723 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.056205 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.073622 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.066921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192865
Printed all double excitations greater than 0.052945
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.764792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5079817500 13.8228865707
2 0.6238224237 16.9750716488
3 0.7601137618 20.6837476155
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.341707315374194
@@ 3 2 -108.225866641716266
@@ 3 3 -108.089575303571209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
||T1||/||T2|| : 8.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.917097 |
| 7 5 | 2 1 | 67 | | 0.362856 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
||T1||/||T2|| : 7.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972116 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3982 %
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
||T1||/||T2|| : 7.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.961167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025312
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= 0.760114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507977 13.822766
2 0.623811 16.974764
3 0.760109 20.683618
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.089580063289205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6430 %
Double Excitation Contribution (+/-): 0.2297 % / 1.1273 %
||T1||/||T2|| : 8.5259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.917097 |
| 7 5 | 2 1 | 67 | | 0.362856 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026262 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028305 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035512 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1875 %
Double Excitation Contribution (+/-): 0.3925 % / 1.4200 %
||T1||/||T2|| : 7.3601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033628 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027551 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033986 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031778 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033864 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198179
Printed all double excitations greater than 0.026926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3983 %
Double Excitation Contribution (+/-): 0.3877 % / 1.2140 %
||T1||/||T2|| : 7.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.961168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026726 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026938 |
| 1 1 3 1 | 10 27 1 2 | 48 54 | (-) 4341 | -0.025850 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | (-) 4284 | -0.027413 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.027975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025312
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= 0.623811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508041 13.824491
2 0.623828 16.975228
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.225860888904890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6533 %
Double Excitation Contribution (+/-): 0.2282 % / 1.1185 %
||T1||/||T2|| : 8.5590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.917197 |
| 7 5 | 2 1 | 67 | | 0.362702 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026170 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.028089 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035283 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2070 %
Double Excitation Contribution (+/-): 0.3881 % / 1.4049 %
||T1||/||T2|| : 7.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.972213 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | -0.033275 |
| 1 1 3 1 | 26 22 1 1 | 64 22 | (-) 1765 | -0.027312 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.033764 |
| 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | -0.031660 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.033634 |
| 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | -0.032068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198199
Printed all double excitations greater than 0.026781
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.508041
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508085 13.825705
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.341603753171668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6609 %
Double Excitation Contribution (+/-): 0.2270 % / 1.1121 %
||T1||/||T2|| : 8.5836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.917281 |
| 7 5 | 2 1 | 67 | | 0.362585 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.026104 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | -0.027932 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035118 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.032231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023144
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.992361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7924682047 21.5641567935
2 0.7963961091 21.6710405083
3 0.9803022282 26.6753805747
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.057220860624454
@@ 4 2 -108.053292956259440
@@ 4 3 -107.869386837122718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1591 %
Double Excitation Contribution : 4.8409 %
||T1||/||T2|| : 4.4337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685781 |
| 3 2 | 1 1 | 17 | | 0.685781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046787 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044815 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047692 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044815 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047692 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195099
Printed all double excitations greater than 0.044004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1023 %
Double Excitation Contribution : 4.8977 %
||T1||/||T2|| : 4.4066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.685849 |
| 3 2 | 1 1 | 17 | | 0.685849 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046910 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195041
Printed all double excitations greater than 0.044261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.3301 %
Double Excitation Contribution : 30.6699 %
||T1||/||T2|| : 1.5035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.830880 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.236912 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.350822 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.161304 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.161304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.166529
Printed all double excitations greater than 0.110761
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= 0.980302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792486 21.564631
2 0.796414 21.671536
3 0.980386 26.677662
Converged root to diff. -0.000084 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.869302979135568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1638 %
Double Excitation Contribution : 4.8362 %
||T1||/||T2|| : 4.4359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.685798 |
| 3 2 | 1 1 | 17 | | 0.685798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046754 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044782 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047653 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044782 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047653 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043983
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1072 %
Double Excitation Contribution : 4.8928 %
||T1||/||T2|| : 4.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.685867 |
| 3 2 | 1 1 | 17 | | 0.685867 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046871 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.195046
Printed all double excitations greater than 0.044239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5434 %
Double Excitation Contribution : 30.4566 %
||T1||/||T2|| : 1.5111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.832158 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.235807 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349273 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.160694 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.160694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.166785
Printed all double excitations greater than 0.110375
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= 0.796414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792725 21.571136
2 0.796655 21.678091
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= 0.796655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792725 21.571133
2 0.796655 21.678088
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.053033982095215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2382 %
Double Excitation Contribution : 4.7618 %
||T1||/||T2|| : 4.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686064 |
| 3 2 | 1 1 | 17 | | 0.686064 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043643
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1855 %
Double Excitation Contribution : 4.8145 %
||T1||/||T2|| : 4.4464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.686150 |
| 3 2 | 1 1 | 17 | | 0.686150 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.046231 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.046231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195126
Printed all double excitations greater than 0.043884
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792725
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.792727 21.571191
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.056962374266348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.5712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2382 %
Double Excitation Contribution : 4.7618 %
||T1||/||T2|| : 4.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686064 |
| 3 2 | 1 1 | 17 | | 0.686064 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.046299 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.044327 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.047002 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.044327 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.047002 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.046299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.195180
Printed all double excitations greater than 0.043643
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.982773
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7844473175 21.3458973486
2 0.7975802418 21.7032623973
3 0.9811188921 26.6976031276
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.065241747880464
@@ 4 2 -108.052108823589364
@@ 4 3 -107.868570173304434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5158 %
Double Excitation Contribution (+/-): 0.3411 % / 1.1430 %
||T1||/||T2|| : 8.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695981 |
| 3 2 | 1 1 | 17 | | 0.695981 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016305 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016305 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.004873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4000 %
Double Excitation Contribution (+/-): 0.3559 % / 1.2441 %
||T1||/||T2|| : 7.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697723 |
| 3 2 | 1 1 | 17 | | 0.697723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2058 %
Double Excitation Contribution (+/-): 0.3391 % / 1.4551 %
||T1||/||T2|| : 7.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.983975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
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= 0.981119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784446 21.345848
2 0.797578 21.703212
3 0.981116 26.697524
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.868573073934584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5158 %
Double Excitation Contribution (+/-): 0.3411 % / 1.1430 %
||T1||/||T2|| : 8.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.695981 |
| 3 2 | 1 1 | 17 | | 0.695981 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006168 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006131 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006853 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006505 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005010 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009143 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009501 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015753 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013062 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006505 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006853 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006168 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006131 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006823 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007838 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006823 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009814 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013037 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006966 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006092 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005010 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009143 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015753 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009501 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.013062 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009814 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013037 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006092 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006966 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006757 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005096 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019834 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008612 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010540 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018177 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005683 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006301 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010527 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011030 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016304 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024358 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010135 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010570 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005637 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010341 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012725 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004887 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015257 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020122 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006395 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008358 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009267 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013371 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006883 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006757 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005096 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018177 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006301 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.011030 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005683 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016304 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024358 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010135 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010570 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005637 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019834 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008612 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010540 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010341 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012725 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004887 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015257 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.020122 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006395 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008358 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009267 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013371 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006883 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010527 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004933 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016622 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013946 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004933 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016622 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013946 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005348 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005348 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005521 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006418 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005844 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005521 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006418 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.004873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4000 %
Double Excitation Contribution (+/-): 0.3559 % / 1.2441 %
||T1||/||T2|| : 7.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697723 |
| 3 2 | 1 1 | 17 | | 0.697723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006211 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006338 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006282 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006338 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006282 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005481 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009741 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009884 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017038 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.014060 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006338 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006282 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006338 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006282 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005786 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006062 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005608 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006062 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010506 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013742 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005117 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007384 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006182 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005481 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009741 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017038 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009884 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.014060 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010506 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013742 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006182 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005117 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007384 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006871 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005092 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022349 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008811 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010821 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019660 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005881 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006133 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011846 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011157 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005693 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016345 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024673 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009983 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010556 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005693 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010369 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012746 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015245 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020269 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006380 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008382 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009247 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013464 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006944 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005693 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006871 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005092 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019660 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006133 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011157 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005881 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016345 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024673 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009983 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010556 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005693 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022349 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008811 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010821 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010369 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012746 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.015245 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020269 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006380 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008382 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009247 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013464 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006944 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011846 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016836 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014464 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016836 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014464 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005422 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005422 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006395 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006786 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007361 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006395 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006786 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198394
Printed all double excitations greater than 0.005060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2058 %
Double Excitation Contribution (+/-): 0.3391 % / 1.4551 %
||T1||/||T2|| : 7.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.983975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | (-) 7485 | -0.029239 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.034510 |
| 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.032383 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.034510 |
| 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.032383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198198
Printed all double excitations greater than 0.026790
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= 0.797578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784655 21.351541
2 0.797820 21.709780
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= 0.797820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784655 21.351547
2 0.797820 21.709786
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 -108.051869075363584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5409 %
Double Excitation Contribution (+/-): 0.3349 % / 1.1242 %
||T1||/||T2|| : 8.2180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696065 |
| 3 2 | 1 1 | 17 | | 0.696065 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006143 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006126 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007245 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006471 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004981 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009111 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009476 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015513 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012927 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007245 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006471 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006143 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006126 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006779 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007777 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006779 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009658 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012886 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006907 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006010 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004981 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009111 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015513 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009476 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012927 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009658 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012886 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006010 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006907 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006740 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005086 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019602 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008582 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010500 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017958 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005657 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006278 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010481 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010987 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016042 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024022 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009979 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010426 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005602 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010295 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012674 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004877 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015013 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019865 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006334 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008301 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009212 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013305 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006873 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006740 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005086 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017958 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006278 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010987 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005657 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016042 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024022 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009979 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010426 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005602 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019602 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008582 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010500 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010295 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012674 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004877 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015013 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019865 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006334 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008301 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009212 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013305 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006873 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010481 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016376 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013801 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016376 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013801 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005485 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006382 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005824 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005485 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006382 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.004832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4276 %
Double Excitation Contribution (+/-): 0.3494 % / 1.2230 %
||T1||/||T2|| : 7.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.697822 |
| 3 2 | 1 1 | 17 | | 0.697822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006204 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006313 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006278 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006313 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006277 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005451 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009705 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009857 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016783 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.013918 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006313 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.006277 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006313 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.006278 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.005731 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006045 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005576 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006045 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010347 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013566 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (+) 3145 | -0.005086 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.007315 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.006097 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005451 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.009705 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.016783 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.009857 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.013918 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010347 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.013566 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006097 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (+) 5377 | 0.005086 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.007315 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006854 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005081 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022100 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008779 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010778 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019427 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005855 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006109 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011796 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.011115 |
| 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.005653 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016071 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024330 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009821 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010404 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005654 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010322 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012694 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.014992 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.020004 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006315 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008324 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009190 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013397 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006933 |
| 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.005653 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006854 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.005081 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.019427 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.006109 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.011115 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.005855 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.016071 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.024330 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009821 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010404 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.005654 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022100 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.008779 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010778 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.010322 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.012694 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.014992 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.020004 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.006315 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.008324 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.009190 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.013397 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.006933 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011796 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.016567 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.014300 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016567 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.014300 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005401 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005401 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006352 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006743 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007333 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006352 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.006743 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.007333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.005016
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.784655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.784669 21.351941
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.065019652256424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 21.3519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5423 %
Double Excitation Contribution (+/-): 0.3345 % / 1.1231 %
||T1||/||T2|| : 8.2221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696069 |
| 3 2 | 1 1 | 17 | | 0.696069 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006141 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.006125 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007242 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006846 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006468 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004978 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009108 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.009475 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.015502 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.012921 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007242 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006468 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006846 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006141 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.006125 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.006774 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.007772 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.006774 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009650 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.012877 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006904 |
| 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.006006 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004978 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009108 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.015502 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.009475 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.012921 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009650 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012877 |
| 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.006006 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006904 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006736 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.005084 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019586 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.008580 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010497 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017944 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.005652 |
| 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.006276 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010472 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010983 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.016030 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.024007 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009971 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010419 |
| 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005600 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.010291 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.012670 |
| 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.004876 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.015003 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.019854 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.006330 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.008297 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.009208 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.013301 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006872 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006736 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.005084 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017944 |
| 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.006276 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010983 |
| 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.005652 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.016030 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.024007 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.009971 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.010419 |
| 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005600 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019586 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.008580 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.010497 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.010291 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.012670 |
| 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.004876 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.015003 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.019854 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.006330 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.008297 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.009208 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.013301 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006872 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010472 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004923 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.016362 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.013793 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004923 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.016362 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.013793 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005330 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005330 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.005482 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.006378 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005823 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.005482 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.006378 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.004829
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.742709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6124288190 16.6650358961
2 0.6431823721 17.5018826435
3 0.7413902313 20.1742544324
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.237260246328844
@@ 5 2 -108.206506693298437
@@ 5 3 -108.108298834104133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2414 %
Double Excitation Contribution : 5.7586 %
||T1||/||T2|| : 4.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.548591 |
| 5 1 | 1 2 | 29 | | 0.753767 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070113 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5132 %
Double Excitation Contribution : 7.4868 %
||T1||/||T2|| : 3.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.736021 |
| 1 5 | 2 1 | 90 | | -0.246840 |
| 5 1 | 1 2 | 29 | | -0.540631 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192368
Printed all double excitations greater than 0.054724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2052 %
Double Excitation Contribution : 6.7948 %
||T1||/||T2|| : 3.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.914127 |
| 5 1 | 1 2 | 29 | | -0.195286 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193086
Printed all double excitations greater than 0.052134
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= 0.741390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612429 16.665035
2 0.643182 17.501865
3 0.741389 20.174233
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.108299616502279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2414 %
Double Excitation Contribution : 5.7586 %
||T1||/||T2|| : 4.0454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.548582 |
| 5 1 | 1 2 | 29 | | 0.753774 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.070114 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080912 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.063115 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5132 %
Double Excitation Contribution : 7.4868 %
||T1||/||T2|| : 3.5152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.736029 |
| 1 5 | 2 1 | 90 | | -0.246836 |
| 5 1 | 1 2 | 29 | | -0.540621 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.062079 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063427 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063427 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.062079 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.095590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192368
Printed all double excitations greater than 0.054724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2052 %
Double Excitation Contribution : 6.7948 %
||T1||/||T2|| : 3.7037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 2 1 | 90 | | 0.914128 |
| 5 1 | 1 2 | 29 | | -0.195282 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.065868 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | 0.072699 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | 0.072699 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.065868 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | 10053 | 0.078383 |
| 1 5 5 5 | 22 2 1 1 | 110 86 | 9885 | 0.056999 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | 9996 | 0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.193086
Printed all double excitations greater than 0.052134
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= 0.643182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612481 16.666460
2 0.643235 17.503311
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.206454192834940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2795 %
Double Excitation Contribution : 5.7205 %
||T1||/||T2|| : 4.0597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.548576 |
| 5 1 | 1 2 | 29 | | 0.754081 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069783 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080482 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062881 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5805 %
Double Excitation Contribution : 7.4195 %
||T1||/||T2|| : 3.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.736469 |
| 1 5 | 2 1 | 90 | | -0.246940 |
| 5 1 | 1 2 | 29 | | -0.540659 |
+-----------------------------------------------------------------------------+
| 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.061869 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.063053 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.063053 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.061869 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.094846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192437
Printed all double excitations greater than 0.054478
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.612481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.612497 16.666885
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.237192309235724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2916 %
Double Excitation Contribution : 5.7084 %
||T1||/||T2|| : 4.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.548617 |
| 5 1 | 1 2 | 29 | | 0.754149 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069684 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.080341 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.062823 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.068396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.194208
Printed all double excitations greater than 0.047785
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.641581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5734315584 15.6038664533
2 0.6111945000 16.6314483678
3 0.6399858568 17.4149010386
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.276257506985687
@@ 5 2 -108.238494565319812
@@ 5 3 -108.209703208559034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9500 %
Double Excitation Contribution (+/-): 0.2132 % / 0.8368 %
||T1||/||T2|| : 9.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.642974 |
| 5 1 | 1 2 | 29 | | 0.648654 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013188 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013188 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004603 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009409 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010870 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007736 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009409 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007736 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010870 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.004099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.2188 % / 0.6897 %
||T1||/||T2|| : 10.4438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.327146 |
| 6 2 | 1 1 | 57 | | -0.590477 |
| 6 2 | 2 1 | 58 | | -0.278868 |
| 7 3 | 1 1 | 73 | | -0.590477 |
| 7 3 | 2 1 | 74 | | -0.278868 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007414 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004668 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011651 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005609 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005609 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017117 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006244 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003947 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006760 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007676 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006760 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007676 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003947 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017117 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006244 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004560 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008591 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004905 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008591 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004905 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.003813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8181 %
Double Excitation Contribution (+/-): 0.4426 % / 1.7393 %
||T1||/||T2|| : 6.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.715797 |
| 1 5 | 2 1 | 90 | | -0.300063 |
| 5 1 | 1 2 | 29 | | -0.585305 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034703 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034703 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029543
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= 0.639986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573430 15.603822
2 0.611194 16.631439
3 0.639981 17.414775
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.209707840527855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9500 %
Double Excitation Contribution (+/-): 0.2132 % / 0.8368 %
||T1||/||T2|| : 9.7076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.642974 |
| 5 1 | 1 2 | 29 | | 0.648664 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004621 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012483 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008950 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007941 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010259 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009301 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004893 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005968 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007761 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018130 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004973 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013331 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015434 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009111 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015434 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009111 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004921 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007628 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013189 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016712 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004393 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004983 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006153 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006632 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017351 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006047 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004733 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009119 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014055 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004983 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009119 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014055 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006153 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006632 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017351 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006047 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004733 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013189 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016712 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004393 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013110 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008193 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013110 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008193 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008063 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005701 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009388 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004604 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006579 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007126 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004325 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009964 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010166 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004491 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006510 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004366 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006335 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005195 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012566 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009410 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006987 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010871 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007188 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009429 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014648 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004976 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007737 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004845 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008200 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005431 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005119 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008672 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004845 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012566 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009410 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005195 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014648 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004976 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007737 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006987 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010871 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007188 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009429 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008200 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005431 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004845 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005119 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008672 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.198947
Printed all double excitations greater than 0.004099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0915 %
Double Excitation Contribution (+/-): 0.2188 % / 0.6897 %
||T1||/||T2|| : 10.4437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.327161 |
| 6 2 | 1 1 | 57 | | -0.590476 |
| 6 2 | 2 1 | 58 | | -0.278867 |
| 7 3 | 1 1 | 73 | | -0.590476 |
| 7 3 | 2 1 | 74 | | -0.278867 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007415 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004669 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004992 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005653 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004494 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011652 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007287 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005610 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005610 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004355 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011847 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008002 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009180 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006779 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017118 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007058 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004550 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006245 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004083 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003948 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006761 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007675 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006605 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006903 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005494 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005517 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004653 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004083 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006761 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007675 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006605 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006903 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005494 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005517 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004653 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003948 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008507 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009180 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007609 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006779 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011847 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008002 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017118 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007058 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004550 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006245 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004561 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003843 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004233 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007524 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007524 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006123 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007180 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006028 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007180 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006027 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004233 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005405 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004576 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006295 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006940 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006361 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006123 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011446 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007540 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010618 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008592 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004906 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005621 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006476 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005331 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007321 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005224 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004212 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004726 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003842 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007319 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004728 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005398 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007180 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006027 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004233 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006940 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007524 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006361 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006123 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004233 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005405 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007180 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006028 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004576 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006295 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007524 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006123 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007319 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004728 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008592 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004906 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005399 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005621 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006476 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005331 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007321 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005224 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004212 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004726 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003842 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011446 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007540 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010618 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008507 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007609 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.003813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8181 %
Double Excitation Contribution (+/-): 0.4426 % / 1.7393 %
||T1||/||T2|| : 6.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.715805 |
| 1 5 | 2 1 | 90 | | -0.300061 |
| 5 1 | 1 2 | 29 | | -0.585292 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.031110 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.029700 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.034704 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.034704 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.029700 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | -0.032705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197806
Printed all double excitations greater than 0.029543
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= 0.611194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573433 15.603908
2 0.611216 16.632026
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.238473343552727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9515 %
Double Excitation Contribution (+/-): 0.2129 % / 0.8357 %
||T1||/||T2|| : 9.7145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.643001 |
| 5 1 | 1 2 | 29 | | 0.648769 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004618 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012464 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008942 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007933 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010254 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009300 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004891 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007757 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005359 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018100 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004963 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013327 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015411 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009106 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015411 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009106 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004916 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007627 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005248 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013182 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016705 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006286 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004981 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006152 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006631 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017340 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006045 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004732 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009109 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014047 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004981 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009109 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014047 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006152 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006631 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017340 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006045 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004732 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013182 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016705 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006286 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013096 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008190 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013096 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008190 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008056 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005699 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009385 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004598 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006576 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007125 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009951 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010162 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004489 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006505 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004362 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006332 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005189 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012557 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009406 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006979 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010865 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007186 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009428 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014625 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004972 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007732 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004841 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008192 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005427 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005118 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008662 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004841 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012557 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009406 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005189 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014625 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004972 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007732 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006979 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010865 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007186 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009428 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008192 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005427 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004841 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005118 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008662 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.004096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0926 %
Double Excitation Contribution (+/-): 0.2184 % / 0.6889 %
||T1||/||T2|| : 10.4502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.327240 |
| 6 2 | 1 1 | 57 | | -0.590469 |
| 6 2 | 2 1 | 58 | | -0.278842 |
| 7 3 | 1 1 | 73 | | -0.590469 |
| 7 3 | 2 1 | 74 | | -0.278842 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.007404 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.004665 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.004987 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.005651 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.004493 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.011629 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.007283 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005599 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.005599 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.004354 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.011832 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007998 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009168 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006775 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.017098 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.007054 |
| 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | -0.004549 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.006243 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.004080 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003942 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.006746 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.007668 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.006593 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006895 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.005490 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | -0.005513 |
| 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | 0.004652 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.004080 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.006746 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.007668 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.006593 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006895 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.005490 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.005513 |
| 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004652 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003942 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008492 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009168 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007604 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006775 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | 0.004449 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011832 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007998 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.017098 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.007054 |
| 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.004549 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.006243 |
| 5 5 1 5 | 23 3 2 1 | 51 87 | (-) 9941 | 0.004551 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.003840 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004232 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007519 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | 0.007519 |
| 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.006120 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007177 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.006027 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.007177 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.006026 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004232 |
| 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.005404 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004573 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.006293 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.006936 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.006358 |
| 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.006120 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011438 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007535 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.010613 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.008578 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.004903 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005617 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006473 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.005329 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007317 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.005223 |
| 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | 0.004211 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004725 |
| 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003841 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007316 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.005222 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.004727 |
| 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003843 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005394 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.007177 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.006026 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004232 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.006936 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007519 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.006358 |
| 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.006120 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004232 |
| 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.005404 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007177 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006027 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004573 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.006293 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | 0.007519 |
| 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.006120 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007316 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.005222 |
| 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003843 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.004727 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.008578 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004903 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005395 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.005617 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006473 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.005329 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007317 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.005223 |
| 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004211 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004725 |
| 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003841 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011438 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007535 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.010613 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008492 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007604 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | -0.004449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.003810
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573433
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.573439 15.604080
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.276249645863331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.2123 % / 0.8339 %
||T1||/||T2|| : 9.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.643006 |
| 5 1 | 1 2 | 29 | | 0.648804 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 1 2 2 | 35 28 | (-) 3140 | 0.004616 |
| 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 3221 | -0.012432 |
| 5 1 1 1 | 2 2 1 2 | 2 29 | (-) 3222 | 0.008930 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (+) 3223 | -0.007923 |
| 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 3223 | 0.010246 |
| 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 3225 | 0.009296 |
| 5 1 1 1 | 6 2 1 2 | 6 29 | (+) 3226 | -0.004889 |
| 5 1 1 1 | 7 2 1 2 | 7 29 | (-) 3227 | 0.005969 |
| 5 1 1 1 | 19 5 2 2 | 47 32 | (-) 3612 | -0.007752 |
| 5 1 1 1 | 13 7 2 2 | 41 34 | (-) 3836 | -0.005358 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.018047 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | (-) 3165 | -0.004950 |
| 6 1 2 1 | 7 1 1 2 | 63 28 | (-) 3168 | -0.013318 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.015377 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.009100 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.015377 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.009100 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | (-) 3333 | -0.004911 |
| 1 1 5 1 | 16 5 1 2 | 104 32 | (-) 3669 | -0.007624 |
| 1 1 5 1 | 10 7 1 2 | 98 34 | (-) 3893 | -0.005249 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.013165 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.016692 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.006285 |
| 5 2 1 2 | 23 5 1 1 | 23 59 | (-) 6693 | -0.004394 |
| 6 2 2 2 | 7 1 1 1 | 63 55 | (-) 6273 | 0.004979 |
| 6 2 2 2 | 4 2 1 1 | 60 56 | (-) 6385 | 0.006150 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.006628 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.017326 |
| 7 2 3 2 | 12 3 1 1 | 84 57 | (-) 6524 | 0.006044 |
| 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.004731 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | 0.009095 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.014030 |
| 5 3 1 3 | 15 2 1 1 | 15 71 | (-) 8065 | 0.004979 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.009095 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.014030 |
| 5 3 1 3 | 12 3 1 1 | 12 72 | (-) 8177 | 0.006150 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.006628 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.017326 |
| 5 3 1 3 | 8 4 2 1 | 36 73 | (-) 8316 | 0.006044 |
| 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.004731 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.013165 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.016692 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.006285 |
| 1 3 5 3 | 2 5 1 1 | 90 74 | (-) 8485 | -0.004394 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.013076 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.008187 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.013076 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.008187 |
| 5 5 1 5 | 24 3 2 1 | 52 87 | (-) 9942 | 0.008046 |
| 5 5 1 5 | 25 3 2 1 | 53 87 | (-) 9943 | 0.005696 |
| 5 5 1 5 | 27 3 2 1 | 55 87 | (-) 9945 | 0.009382 |
| 5 5 1 5 | 20 4 2 1 | 48 88 | (-) 10053 | -0.004589 |
| 5 5 1 5 | 14 6 2 1 | 42 90 | (-) 10277 | -0.006570 |
| 5 5 1 5 | 11 7 2 1 | 39 91 | (-) 10389 | 0.007123 |
| 6 5 2 5 | 1 3 1 1 | 57 87 | (-) 9947 | 0.005086 |
| 7 5 3 5 | 16 9 1 1 | 88 93 | (-) 10668 | -0.004324 |
| 1 5 5 5 | 21 2 1 1 | 109 86 | (-) 9884 | -0.009929 |
| 1 5 5 5 | 25 2 1 1 | 113 86 | (-) 9888 | -0.010156 |
| 1 5 5 5 | 18 3 1 1 | 106 87 | (-) 9996 | -0.004482 |
| 1 5 5 5 | 12 5 1 1 | 100 89 | (-) 10220 | -0.006500 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (+) 10332 | -0.004358 |
| 1 5 5 5 | 9 6 1 1 | 97 90 | (-) 10332 | 0.006328 |
| 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | 0.005181 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.012538 |
| 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.009397 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.006967 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010850 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (+) 15539 | -0.007182 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.009420 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.014588 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004965 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.007726 |
| 6 6 1 5 | 5 3 1 1 | 5 68 | (-) 18446 | -0.004836 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.008180 |
| 6 6 1 5 | 14 3 1 1 | 14 68 | (-) 18455 | -0.005421 |
| 5 6 2 5 | 25 4 1 1 | 57 69 | (+) 18581 | 0.005114 |
| 8 6 3 5 | 1 2 1 1 | 61 67 | (+) 18419 | 0.008645 |
| 8 6 3 5 | 3 2 1 1 | 63 67 | (-) 18421 | 0.004836 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.012538 |
| 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.009397 |
| 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.005181 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.014588 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004965 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.007726 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.006967 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010850 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (+) 22910 | -0.007182 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.009420 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.008180 |
| 7 7 1 5 | 14 3 1 1 | 14 68 | (-) 25178 | -0.005421 |
| 5 7 3 5 | 21 2 1 1 | 61 67 | (-) 25142 | -0.004836 |
| 5 7 3 5 | 25 4 1 1 | 65 69 | (+) 25312 | 0.005114 |
| 3 7 5 5 | 1 2 1 1 | 69 67 | (+) 25150 | 0.008645 |
| 3 7 5 5 | 3 2 1 1 | 71 67 | (-) 25152 | -0.004836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.004091
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.807703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386775736 14.6581624212
2 0.6563640534 17.8605744376
3 0.8019395968 21.8218864822
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.311011491742462
@@ 6 2 -108.193325012007080
@@ 6 3 -108.047749468550720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8492 %
Double Excitation Contribution : 6.1508 %
||T1||/||T2|| : 3.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.917306 |
| 6 1 | 2 2 | 18 | | 0.279238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7827 %
Double Excitation Contribution : 6.2173 %
||T1||/||T2|| : 3.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.954788 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5734 %
Double Excitation Contribution : 5.4266 %
||T1||/||T2|| : 4.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962528 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046590
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= 0.801940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538677 14.658138
2 0.656362 17.860512
3 0.801942 21.821951
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.047747095379179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8492 %
Double Excitation Contribution : 6.1508 %
||T1||/||T2|| : 3.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.917305 |
| 6 1 | 2 2 | 18 | | 0.279238 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.098302 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051676 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064282 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.072070 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059822 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7827 %
Double Excitation Contribution : 6.2173 %
||T1||/||T2|| : 3.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.954789 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065771 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.069204 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066585 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070913 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.061209 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.076620 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5734 %
Double Excitation Contribution : 5.4266 %
||T1||/||T2|| : 4.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.962528 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054921 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.075438 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.049738 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.049060 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | 0.064756 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.046620 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046590
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= 0.656362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538733 14.659665
2 0.656390 17.861288
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.193298793386063
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9048 %
Double Excitation Contribution : 6.0952 %
||T1||/||T2|| : 3.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.917602 |
| 6 1 | 2 2 | 18 | | 0.279205 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097696 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051481 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063834 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071802 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059580 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.055247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8557 %
Double Excitation Contribution : 6.1443 %
||T1||/||T2|| : 3.9084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.955176 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065470 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.068651 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066262 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.070314 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.060648 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | 0.075793 |
| 8 5 3 5 | 5 9 1 1 | 65 93 | 17016 | 0.053346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193758
Printed all double excitations greater than 0.049575
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538779 14.660915
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.310910343935987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9447 %
Double Excitation Contribution : 6.0553 %
||T1||/||T2|| : 3.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.917808 |
| 6 1 | 2 2 | 18 | | 0.279205 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.097256 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.051335 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063518 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.071603 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.059403 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | 0.054968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049215
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4885100809 13.2930355015
2 0.6504724856 17.7002567230
3 0.7956597636 21.6510035264
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.361178984480802
@@ 6 2 -108.199216579793784
@@ 6 3 -108.054029301816897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
||T1||/||T2|| : 8.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.918538 |
| 6 1 | 2 2 | 18 | | 0.362915 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2025 %
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
||T1||/||T2|| : 7.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.975915 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2632 %
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
||T1||/||T2|| : 7.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.965596 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026358
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= 0.795660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488505 13.292890
2 0.650461 17.699950
3 0.795652 21.650805
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.054036587125537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
||T1||/||T2|| : 8.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.918538 |
| 6 1 | 2 2 | 18 | | 0.362914 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034015 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024943 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031348 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.024098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2025 %
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
||T1||/||T2|| : 7.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.975915 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033202 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035715 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033544 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035588 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2632 %
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
||T1||/||T2|| : 7.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.965596 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027543 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | -0.028704 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030737 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (+) 12927 | 0.027536 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | -0.033285 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026358
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= 0.650461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488570 13.294659
2 0.650474 17.700310
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.199214610174138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6868 %
Double Excitation Contribution (+/-): 0.2613 % / 1.0519 %
||T1||/||T2|| : 8.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.918648 |
| 6 1 | 2 2 | 18 | | 0.362769 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033813 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024860 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031237 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2230 %
Double Excitation Contribution (+/-): 0.2784 % / 1.4986 %
||T1||/||T2|| : 7.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.976024 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | 0.033055 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.035439 |
| 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | 0.033388 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035298 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | -0.043355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026661
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488645 13.296711
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.361043905883477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6976 %
Double Excitation Contribution (+/-): 0.2594 % / 1.0430 %
||T1||/||T2|| : 8.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.918743 |
| 6 1 | 2 2 | 18 | | 0.362666 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.033592 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.024777 |
| 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.031112 |
| 6 4 2 3 | 8 6 1 1 | 64 63 | (-) 7194 | 0.023758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022824
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.807703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5386775736 14.6581624212
2 0.6563640534 17.8605744376
3 0.8019395968 21.8218864822
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.311011491742462
@@ 7 2 -108.193325012007222
@@ 7 3 -108.047749468550748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8492 %
Double Excitation Contribution : 6.1508 %
||T1||/||T2|| : 3.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.917306 |
| 7 1 | 2 2 | 18 | | 0.279238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7827 %
Double Excitation Contribution : 6.2173 %
||T1||/||T2|| : 3.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.954788 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5734 %
Double Excitation Contribution : 5.4266 %
||T1||/||T2|| : 4.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962528 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046590
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= 0.801940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538677 14.658138
2 0.656362 17.860512
3 0.801942 21.821951
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.047747095379151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8492 %
Double Excitation Contribution : 6.1508 %
||T1||/||T2|| : 3.9061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.917305 |
| 7 1 | 2 2 | 18 | | 0.279238 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064282 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.098302 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051676 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055643 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059822 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.072070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193752
Printed all double excitations greater than 0.049602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7827 %
Double Excitation Contribution : 6.2173 %
||T1||/||T2|| : 3.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.954789 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066585 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.061209 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070913 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065771 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.069204 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.076620 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049869
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5734 %
Double Excitation Contribution : 5.4266 %
||T1||/||T2|| : 4.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.962528 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050252 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.049060 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | 0.064756 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.046620 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.049738 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054921 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062535 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.075438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194498
Printed all double excitations greater than 0.046590
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= 0.656362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538733 14.659665
2 0.656390 17.861288
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.193298793386205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9048 %
Double Excitation Contribution : 6.0952 %
||T1||/||T2|| : 3.9251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.917602 |
| 7 1 | 2 2 | 18 | | 0.279205 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063834 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097696 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051481 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.055247 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059580 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8557 %
Double Excitation Contribution : 6.1443 %
||T1||/||T2|| : 3.9084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.955176 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066262 |
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.060648 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.070314 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065470 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.068651 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | 0.075793 |
| 5 5 3 5 | 25 9 1 1 | 65 93 | 21498 | 0.053346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.193758
Printed all double excitations greater than 0.049575
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.538733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.538779 14.660915
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.310910343935987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9447 %
Double Excitation Contribution : 6.0553 %
||T1||/||T2|| : 3.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.917808 |
| 7 1 | 2 2 | 18 | | 0.279205 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063518 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.097256 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.051335 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | 0.054968 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.059403 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.071603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049215
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.800777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4885100809 13.2930355015
2 0.6504724856 17.7002567230
3 0.7956597636 21.6510035264
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.361178984480802
@@ 7 2 -108.199216579793926
@@ 7 3 -108.054029301816982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
||T1||/||T2|| : 8.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.918538 |
| 7 1 | 2 2 | 18 | | 0.362915 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2025 %
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
||T1||/||T2|| : 7.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.975915 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2632 %
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
||T1||/||T2|| : 7.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.965596 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026358
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= 0.795660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488505 13.292890
2 0.650461 17.699950
3 0.795652 21.650805
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.054036587125580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6763 %
Double Excitation Contribution (+/-): 0.2633 % / 1.0604 %
||T1||/||T2|| : 8.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.918538 |
| 7 1 | 2 2 | 18 | | 0.362914 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034015 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.024098 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031348 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198672
Printed all double excitations greater than 0.023010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2025 %
Double Excitation Contribution (+/-): 0.2815 % / 1.5160 %
||T1||/||T2|| : 7.3914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.975915 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033544 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035588 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033202 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035715 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.6508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2632 %
Double Excitation Contribution (+/-): 0.4240 % / 1.3128 %
||T1||/||T2|| : 7.5217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.965596 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030737 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (+) 18305 | 0.027536 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | -0.033285 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027543 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031607 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | -0.028704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026358
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= 0.650461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488570 13.294659
2 0.650474 17.700310
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.199214610174280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6868 %
Double Excitation Contribution (+/-): 0.2613 % / 1.0519 %
||T1||/||T2|| : 8.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.918648 |
| 7 1 | 2 2 | 18 | | 0.362769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033813 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023919 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031237 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2230 %
Double Excitation Contribution (+/-): 0.2784 % / 1.4986 %
||T1||/||T2|| : 7.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.976024 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | 0.033388 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035298 |
| 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | 0.033055 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.035439 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | -0.043355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198215
Printed all double excitations greater than 0.026661
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488645 13.296711
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.361043905883463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6976 %
Double Excitation Contribution (+/-): 0.2594 % / 1.0430 %
||T1||/||T2|| : 8.7053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.918743 |
| 7 1 | 2 2 | 18 | | 0.362666 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.033592 |
| 6 1 2 3 | 8 25 1 1 | 64 63 | (-) 7194 | 0.023758 |
| 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.031112 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.024777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022824
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.014386
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6731881722 18.3183820004
2 0.6786622634 18.4673395976
3 1.0128127129 27.5600358635
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.176500893129102
@@ 8 2 -108.171026801990692
@@ 8 3 -107.836876352467229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9818 %
Double Excitation Contribution : 3.0182 %
||T1||/||T2|| : 5.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646562 |
| 6 3 | 2 1 | 34 | | 0.253875 |
| 7 2 | 1 1 | 17 | | -0.646562 |
| 7 2 | 2 1 | 18 | | -0.253875 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6553 %
Double Excitation Contribution : 4.3447 %
||T1||/||T2|| : 4.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.648959 |
| 6 3 | 2 1 | 34 | | 0.235138 |
| 7 2 | 1 1 | 17 | | 0.648959 |
| 7 2 | 2 1 | 18 | | 0.235138 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0398 %
Double Excitation Contribution : 6.9602 %
||T1||/||T2|| : 3.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.917841 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052764
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= 1.012813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673189 18.318416
2 0.678665 18.467402
3 1.012813 27.560046
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.836875968761177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9818 %
Double Excitation Contribution : 3.0182 %
||T1||/||T2|| : 5.6685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646562 |
| 6 3 | 2 1 | 34 | | 0.253875 |
| 7 2 | 1 1 | 17 | | -0.646562 |
| 7 2 | 2 1 | 18 | | -0.253875 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008338 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008423 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012317 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009018 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009916 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012725 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009018 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.010017 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007300 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009018 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.010017 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007300 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009916 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008338 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008423 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012317 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012725 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009018 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006983 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015536 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013295 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008093 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017325 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009864 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012937 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015536 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013297 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008094 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012788 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009553 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014588 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007076 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017324 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009863 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016313 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010383 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016310 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010380 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010064 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007326 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010059 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007323 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008688 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007258 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006983 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008094 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017325 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017324 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009863 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012937 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015536 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013297 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012788 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015536 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013295 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009553 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014588 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008093 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007076 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009864 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016310 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010380 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007326 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016313 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010383 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010059 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007323 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010064 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008688 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007258 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008338 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008424 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011807 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009018 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010428 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.021406 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011188 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011660 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.019297 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.018316 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012317 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012642 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.014028 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009018 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007172 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.020022 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016967 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.010020 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011203 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007261 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007874 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006971 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010664 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007298 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.028412 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017030 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008338 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008424 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011660 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009018 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007172 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.028412 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017030 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011807 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.019297 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.018316 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012317 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012642 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.014028 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009018 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010428 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.020022 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016967 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.010020 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011203 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007261 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007874 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006971 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010664 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007298 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.021406 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.196959
Printed all double excitations greater than 0.006949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6553 %
Double Excitation Contribution : 4.3447 %
||T1||/||T2|| : 4.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.648959 |
| 6 3 | 2 1 | 34 | | 0.235138 |
| 7 2 | 1 1 | 17 | | 0.648959 |
| 7 2 | 2 1 | 18 | | 0.235138 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.062165 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.062165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195607
Printed all double excitations greater than 0.041688
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0398 %
Double Excitation Contribution : 6.9602 %
||T1||/||T2|| : 3.6562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.917841 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.066388 |
| 1 3 5 2 | 9 11 1 1 | 97 27 | 3087 | 0.060956 |
| 5 2 1 3 | 13 4 2 1 | 41 35 | 3951 | 0.060956 |
| 5 2 1 3 | 18 11 2 1 | 46 42 | 4761 | 0.056455 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.066388 |
| 7 5 2 5 | 12 13 1 1 | 28 97 | 25060 | 0.062356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.192914
Printed all double excitations greater than 0.052764
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= 0.678665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673586 18.329209
2 0.679245 18.483197
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= 0.679245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673586 18.329197
2 0.679244 18.483177
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.170444773521027
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0246 %
Double Excitation Contribution : 2.9754 %
||T1||/||T2|| : 5.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646727 |
| 6 3 | 2 1 | 34 | | 0.253869 |
| 7 2 | 1 1 | 17 | | -0.646727 |
| 7 2 | 2 1 | 18 | | -0.253869 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.006900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7502 %
Double Excitation Contribution : 4.2498 %
||T1||/||T2|| : 4.7466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.649320 |
| 6 3 | 2 1 | 34 | | 0.235150 |
| 7 2 | 1 1 | 17 | | 0.649320 |
| 7 2 | 2 1 | 18 | | 0.235150 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.060682 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.060682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041230
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.673586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.673590 18.329315
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.176099115307281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0246 %
Double Excitation Contribution : 2.9754 %
||T1||/||T2|| : 5.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.646727 |
| 6 3 | 2 1 | 34 | | 0.253869 |
| 7 2 | 1 1 | 17 | | -0.646727 |
| 7 2 | 2 1 | 18 | | -0.253869 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008299 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008410 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012204 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009007 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009879 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.012648 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009007 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.009964 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007285 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009007 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.009964 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007285 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009879 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008299 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008410 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012204 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.012648 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009007 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006972 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015456 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.013280 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.008075 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017171 |
| 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.009811 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.012718 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015456 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.013282 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.008075 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.012606 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009469 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.014516 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007011 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017170 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.009811 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.016214 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.010345 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.016210 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.010342 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010045 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | -0.007317 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.010041 |
| 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.007314 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008635 |
| 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.007252 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006972 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.008075 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017171 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017170 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.009811 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.012718 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015456 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.013282 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.012606 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015456 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.013280 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009469 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.014516 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.008075 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007011 |
| 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.009811 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.016210 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.010342 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | 0.007317 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.016214 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.010345 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.010041 |
| 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.007314 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010045 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008635 |
| 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.007252 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008299 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008411 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.011722 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009007 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010435 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.020918 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011128 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.011560 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.018801 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.017887 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012205 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.012519 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.013933 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009007 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007188 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.019544 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.016822 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.009967 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011064 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007183 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | 21481 | 0.007847 |
| 6 1 3 1 | 3 6 1 2 | 35 33 | 21483 | -0.006964 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.010641 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.007282 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.027876 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016932 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008299 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008411 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.011560 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009007 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007188 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.027876 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016932 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.011722 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.018801 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.017887 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012205 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.012519 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.013933 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009007 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010435 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.019544 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.016822 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.009967 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011064 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007183 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | 23273 | -0.007847 |
| 6 2 3 2 | 3 11 1 1 | 35 65 | 23275 | 0.006964 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.010641 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.007282 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.020918 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.006900
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.998445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6422509991 17.4765386960
2 0.6681805023 18.1821163710
3 0.9879846098 26.8844288103
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.207438066257595
@@ 8 2 -108.181508563020799
@@ 8 3 -107.861704455585340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1926 %
Double Excitation Contribution (+/-): 0.1700 % / 0.6374 %
||T1||/||T2|| : 11.0839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.639200 |
| 6 3 | 2 1 | 34 | | 0.284445 |
| 7 2 | 1 1 | 17 | | 0.639200 |
| 7 2 | 2 1 | 18 | | 0.284445 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007747 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004886 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007121 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008232 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004832 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006329 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006439 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008232 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004832 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007747 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004886 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007121 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006439 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006329 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010111 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009134 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003739 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005521 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005164 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013874 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013874 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009134 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003739 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005521 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005164 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010111 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.003594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6689 %
Double Excitation Contribution (+/-): 0.2111 % / 1.1200 %
||T1||/||T2|| : 8.6096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.650829 |
| 6 3 | 2 1 | 34 | | -0.259223 |
| 7 2 | 1 1 | 17 | | 0.650829 |
| 7 2 | 2 1 | 18 | | 0.259223 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032096 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198664
Printed all double excitations greater than 0.023075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7892 %
Double Excitation Contribution (+/-): 0.3918 % / 11.8191 %
||T1||/||T2|| : 2.6813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.901124 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091599 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.190156 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.075245 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091599 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.190156 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.075245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.187392
Printed all double excitations greater than 0.069888
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= 0.987985
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642251 17.476546
2 0.668199 18.182621
3 0.988064 26.886579
Converged root to diff. -0.000079 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -107.861625436409057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1926 %
Double Excitation Contribution (+/-): 0.1700 % / 0.6374 %
||T1||/||T2|| : 11.0841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.639199 |
| 6 3 | 2 1 | 34 | | 0.284446 |
| 7 2 | 1 1 | 17 | | 0.639199 |
| 7 2 | 2 1 | 18 | | 0.284446 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004100 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003724 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004299 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003677 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004100 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003724 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008300 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004299 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007244 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007746 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006676 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004364 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003833 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004971 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004798 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005269 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006185 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004885 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007122 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008231 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004831 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006328 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005317 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.005029 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006438 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006004 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004677 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004309 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007718 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004939 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004925 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003708 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003973 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008231 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004831 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004971 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004798 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005269 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006185 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007746 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006676 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004885 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007122 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004364 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003833 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007718 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004939 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003708 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006438 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006004 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004677 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004309 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004925 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006328 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005317 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.005029 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003973 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003616 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004292 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004495 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004195 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006203 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004421 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010110 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005419 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005537 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007812 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008611 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005471 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008589 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006136 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003742 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006077 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005596 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006508 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004582 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.009133 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007970 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005119 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003738 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005520 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003791 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005165 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003636 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013873 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007051 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003616 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004292 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004495 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004195 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007244 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005537 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004582 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013873 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007051 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006203 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007812 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008611 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005471 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008589 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006136 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003742 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006077 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005596 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006508 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004421 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.009133 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007970 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005119 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003738 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005520 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003791 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005165 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003636 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008300 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010110 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005419 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.003594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6697 %
Double Excitation Contribution (+/-): 0.2110 % / 1.1193 %
||T1||/||T2|| : 8.6124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.650837 |
| 6 3 | 2 1 | 34 | | -0.259211 |
| 7 2 | 1 1 | 17 | | 0.650837 |
| 7 2 | 2 1 | 18 | | 0.259211 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032075 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.8866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9018 %
Double Excitation Contribution (+/-): 0.3901 % / 11.7081 %
||T1||/||T2|| : 2.6955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.901695 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.091176 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.189098 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.074841 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.091176 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.189098 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.074841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.187512
Printed all double excitations greater than 0.069565
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= 0.668199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642530 17.484134
2 0.668775 18.198296
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= 0.668775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642530 17.484133
2 0.668775 18.198290
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.180914205331916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2050 %
Double Excitation Contribution (+/-): 0.1666 % / 0.6284 %
||T1||/||T2|| : 11.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.639244 |
| 6 3 | 2 1 | 34 | | 0.284414 |
| 7 2 | 1 1 | 17 | | 0.639244 |
| 7 2 | 2 1 | 18 | | 0.284414 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004085 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004273 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003660 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004085 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008110 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004273 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007194 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007703 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003798 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004883 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004769 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006102 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004846 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007086 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008152 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006154 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005243 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004984 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006380 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005960 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007665 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004914 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003702 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003949 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008152 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004883 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004769 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006102 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007703 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004846 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007086 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003798 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007665 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003702 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006380 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005960 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004914 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006154 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005243 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004984 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003949 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003595 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004270 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004476 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004188 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006163 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004425 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009895 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005387 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005497 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007583 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008407 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005322 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008401 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006076 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003702 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006022 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005555 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006469 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004576 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008931 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007907 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005087 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003683 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005453 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003779 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005154 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013628 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007010 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003595 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004270 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004476 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004188 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007194 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005497 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004576 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013628 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007010 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006163 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007583 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008407 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005322 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008401 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006076 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003702 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006022 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005555 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006469 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004425 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008931 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007907 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005087 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003683 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005453 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003779 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005154 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008110 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009895 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005387 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199203
Printed all double excitations greater than 0.003567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6989 %
Double Excitation Contribution (+/-): 0.2069 % / 1.0942 %
||T1||/||T2|| : 8.7098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.650967 |
| 6 3 | 2 1 | 34 | | -0.259164 |
| 7 2 | 1 1 | 17 | | 0.650967 |
| 7 2 | 2 1 | 18 | | 0.259164 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031308 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022813
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.642552 17.484727
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.207137135402760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2057 %
Double Excitation Contribution (+/-): 0.1664 % / 0.6278 %
||T1||/||T2|| : 11.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.639249 |
| 6 3 | 2 1 | 34 | | 0.284407 |
| 7 2 | 1 1 | 17 | | 0.639249 |
| 7 2 | 2 1 | 18 | | 0.284407 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.004084 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003713 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.004270 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003658 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.004084 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003713 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008099 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.004270 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007188 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007700 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006666 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.004349 |
| 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003796 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004880 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004766 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.005261 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006099 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004844 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.007084 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008149 |
| 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.004800 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.006148 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005242 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004983 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.006376 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.005958 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004654 |
| 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004294 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | -0.007662 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004915 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004913 |
| 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | 0.003701 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003948 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008149 |
| 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.004800 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004880 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004766 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.005261 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.006099 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007700 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006666 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004844 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.007084 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.004349 |
| 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003796 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | -0.007662 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004915 |
| 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | 0.003701 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.006376 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005958 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004654 |
| 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004294 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004913 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.006148 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005242 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004983 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003948 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003593 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004269 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004472 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004187 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006160 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004426 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009882 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.005383 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.005493 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007574 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.008396 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.005316 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.008392 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.006075 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (+) 21479 | 0.003699 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.006019 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005552 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.006466 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004575 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.008921 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.007903 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.005085 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003678 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005446 |
| 6 1 3 1 | 1 6 1 2 | 33 33 | (-) 21481 | 0.003777 |
| 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.005153 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | 0.003628 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.013614 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.007007 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003593 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004269 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004472 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004187 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007188 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.005493 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004575 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.013614 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.007007 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006160 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007574 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.008396 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.005316 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.008392 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.006075 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (+) 23271 | 0.003699 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.006019 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005552 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.006466 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004426 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.008921 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.007903 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.005085 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003678 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005446 |
| 6 2 3 2 | 1 11 1 1 | 33 65 | (-) 23273 | 0.003777 |
| 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.005153 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | -0.003628 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008099 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009882 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005383 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199204
Printed all double excitations greater than 0.003565
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.4845740250
Total MP2 energy: -108.8294116928
Total CC2 energy: -108.8311680889
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6327393 | 17.21771 | 138870.227 | 95.66 |
| ^1Ag | 2 | 0.6582617 | 17.91221 | 144471.734 | 96.31 |
| ^1Ag | 3 | 0.7224608 | 19.65916 | 158561.824 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5732749 | 15.59960 | 125819.298 | 99.14 |
| ^3Ag | 2 | 0.6377906 | 17.35517 | 139978.862 | 98.54 |
| ^3Ag | 3 | 0.7128115 | 19.39659 | 156444.036 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 |
| ^1B3u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 |
| ^1B3u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 |
| ^3B3u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 |
| ^3B3u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5995049 | 16.31336 | 131576.109 | 96.05 |
| ^1B2u | 2 | 0.6362593 | 17.31350 | 139642.766 | 95.88 |
| ^1B2u | 3 | 0.7785269 | 21.18479 | 170866.894 | 96.79 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5106367 | 13.89513 | 112071.794 | 99.12 |
| ^3B2u | 2 | 0.6258039 | 17.02899 | 137348.069 | 98.72 |
| ^3B2u | 3 | 0.7687839 | 20.91967 | 168728.555 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.8021394 | 21.82732 | 176049.258 | 96.93 |
| ^1B1g | 2 | 0.8066058 | 21.94886 | 177029.507 | 97.00 |
| ^1B1g | 3 | 1.0018538 | 27.26183 | 219881.495 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7939089 | 21.60336 | 174242.857 | 99.04 |
| ^3B1g | 2 | 0.8075925 | 21.97571 | 177246.056 | 98.96 |
| ^3B1g | 3 | 0.9876454 | 26.87520 | 216763.115 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6155336 | 16.74952 | 135094.005 | 96.17 |
| ^1B1u | 2 | 0.6420192 | 17.47023 | 140906.928 | 95.09 |
| ^1B1u | 3 | 0.7398207 | 20.13154 | 162371.871 | 95.52 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5765861 | 15.68971 | 126546.017 | 99.27 |
| ^3B1u | 2 | 0.6181673 | 16.82119 | 135672.046 | 99.34 |
| ^3B1u | 3 | 0.6385406 | 17.37557 | 140143.470 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 |
| ^1B2g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 |
| ^1B2g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 |
| ^3B2g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 |
| ^3B2g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5423819 | 14.75896 | 119039.056 | 96.20 |
| ^1B3g | 2 | 0.6574280 | 17.88953 | 144288.764 | 96.07 |
| ^1B3g | 3 | 0.8090038 | 22.01411 | 177555.811 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4915738 | 13.37640 | 107887.973 | 99.09 |
| ^3B3g | 2 | 0.6525640 | 17.75717 | 143221.247 | 98.81 |
| ^3B3g | 3 | 0.8019542 | 21.82228 | 176008.596 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6805528 | 18.51878 | 149364.064 | 97.92 |
| ^1Au | 2 | 0.6900357 | 18.77683 | 151445.328 | 97.62 |
| ^1Au | 3 | 1.0202439 | 27.76225 | 223917.642 | 96.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6488075 | 17.65495 | 142396.792 | 99.42 |
| ^3Au | 2 | 0.6807449 | 18.52401 | 149406.242 | 99.24 |
| ^3Au | 3 | 1.0070053 | 27.40201 | 221012.109 | 98.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.1984287727
2 ^1Ag -108.1729064286
3 ^1Ag -108.1087072526
1 ^3Ag -108.2578931799
2 ^3Ag -108.1933774615
3 ^3Ag -108.1183566066
1 ^1B3u -108.2316632217
2 ^1B3u -108.1949088261
3 ^1B3u -108.0526412288
1 ^3B3u -108.3205314203
2 ^3B3u -108.2053642353
3 ^3B3u -108.0623842172
1 ^1B2u -108.2316632217
2 ^1B2u -108.1949088261
3 ^1B2u -108.0526412288
1 ^3B2u -108.3205314203
2 ^3B2u -108.2053642353
3 ^3B2u -108.0623842172
1 ^1B1g -108.0290286408
2 ^1B1g -108.0245622980
3 ^1B1g -107.8293142719
1 ^3B1g -108.0372592092
2 ^3B1g -108.0235756289
3 ^3B1g -107.8435226588
1 ^1B1u -108.2156345039
2 ^1B1u -108.1891488815
3 ^1B1u -108.0913474027
1 ^3B1u -108.2545820054
2 ^3B1u -108.2130007574
3 ^3B1u -108.1926274512
1 ^1B2g -108.2887862358
2 ^1B2g -108.1737401016
3 ^1B2g -108.0221642821
1 ^3B2g -108.3395943114
2 ^3B2g -108.1786040680
3 ^3B2g -108.0292139106
1 ^1B3g -108.2887862358
2 ^1B3g -108.1737401016
3 ^1B3g -108.0221642821
1 ^3B3g -108.3395943114
2 ^3B3g -108.1786040680
3 ^3B3g -108.0292139106
1 ^1Au -108.1506153343
2 ^1Au -108.1411323942
3 ^1Au -107.8109242352
1 ^3Au -108.1823605583
2 ^3Au -108.1504231548
3 ^3Au -107.8241628174
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.8311680889
Total CCSD energy: -108.8375998066
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6353560 | 17.28892 | 139444.521 | 95.08 |
| ^1Ag | 2 | 0.6578111 | 17.89995 | 144372.850 | 95.34 |
| ^1Ag | 3 | 0.7271428 | 19.78656 | 159589.406 | 94.77 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5718430 | 15.56064 | 125505.031 | 99.00 |
| ^3Ag | 2 | 0.6400399 | 17.41637 | 140472.522 | 98.47 |
| ^3Ag | 3 | 0.7185078 | 19.55159 | 157694.229 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 |
| ^1B3u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 |
| ^1B3u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 |
| ^3B3u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 |
| ^3B3u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5954234 | 16.20229 | 130680.323 | 94.39 |
| ^1B2u | 2 | 0.6367962 | 17.32811 | 139760.607 | 95.20 |
| ^1B2u | 3 | 0.7751013 | 21.09158 | 170115.062 | 96.07 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5080856 | 13.82571 | 111511.908 | 98.89 |
| ^3B2u | 2 | 0.6253526 | 17.01671 | 137249.031 | 98.59 |
| ^3B2u | 3 | 0.7647921 | 20.81105 | 167852.460 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7975311 | 21.70192 | 175037.836 | 96.22 |
| ^1B1g | 2 | 0.8015368 | 21.81092 | 175916.982 | 96.22 |
| ^1B1g | 3 | 0.9923606 | 27.00351 | 217797.976 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7890048 | 21.46991 | 173166.541 | 98.87 |
| ^3B1g | 2 | 0.8025577 | 21.83871 | 176141.060 | 98.78 |
| ^3B1g | 3 | 0.9827727 | 26.74261 | 215693.684 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6147287 | 16.72762 | 134917.351 | 95.29 |
| ^1B1u | 2 | 0.6455397 | 17.56603 | 141679.587 | 94.31 |
| ^1B1u | 3 | 0.7427091 | 20.21014 | 163005.807 | 94.69 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5742282 | 15.62554 | 126028.524 | 99.14 |
| ^3B1u | 2 | 0.6126099 | 16.66996 | 134452.331 | 99.23 |
| ^3B1u | 3 | 0.6415808 | 17.45830 | 140810.710 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 |
| ^1B2g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 |
| ^1B2g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 |
| ^3B2g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 |
| ^3B2g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5402749 | 14.70163 | 118576.639 | 95.05 |
| ^1B3g | 2 | 0.6570189 | 17.87839 | 144198.976 | 95.11 |
| ^1B3g | 3 | 0.8077031 | 21.97872 | 177270.336 | 95.81 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4898648 | 13.32990 | 107512.885 | 98.92 |
| ^3B3g | 2 | 0.6507208 | 17.70701 | 142816.715 | 98.59 |
| ^3B3g | 3 | 0.8007773 | 21.79026 | 175750.300 | 98.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6763480 | 18.40437 | 148441.235 | 97.41 |
| ^1Au | 2 | 0.6829685 | 18.58452 | 149894.268 | 96.49 |
| ^1Au | 3 | 1.0143856 | 27.60284 | 222631.897 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6439879 | 17.52380 | 141339.003 | 99.32 |
| ^3Au | 2 | 0.6726422 | 18.30352 | 147627.891 | 98.94 |
| ^3Au | 3 | 0.9984448 | 27.16906 | 219133.297 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2022438143
2 ^1Ag -108.1797886942
3 ^1Ag -108.1104569623
1 ^3Ag -108.2657568037
2 ^3Ag -108.1975598969
3 ^3Ag -108.1190920272
1 ^1B3u -108.2421764375
2 ^1B3u -108.2008036202
3 ^1B3u -108.0624985471
1 ^3B3u -108.3295141632
2 ^3B3u -108.2122472046
3 ^3B3u -108.0728077185
1 ^1B2u -108.2421764375
2 ^1B2u -108.2008036202
3 ^1B2u -108.0624985471
1 ^3B2u -108.3295141632
2 ^3B2u -108.2122472046
3 ^3B2u -108.0728077185
1 ^1B1g -108.0400687361
2 ^1B1g -108.0360630547
3 ^1B1g -107.8452391999
1 ^3B1g -108.0485949855
2 ^3B1g -108.0350420765
3 ^3B1g -107.8548270603
1 ^1B1u -108.2228711177
2 ^1B1u -108.1920601039
3 ^1B1u -108.0948906959
1 ^3B1u -108.2633715935
2 ^3B1u -108.2249899061
3 ^3B1u -108.1960189991
1 ^1B2g -108.2973248814
2 ^1B2g -108.1805809216
3 ^1B2g -108.0298967194
1 ^3B2g -108.3477350557
2 ^3B2g -108.1868789694
3 ^3B2g -108.0368225094
1 ^1B3g -108.2973248814
2 ^1B3g -108.1805809216
3 ^1B3g -108.0298967194
1 ^3B3g -108.3477350557
2 ^3B3g -108.1868789694
3 ^3B3g -108.0368225094
1 ^1Au -108.1612517696
2 ^1Au -108.1546312616
3 ^1Au -107.8232142375
1 ^3Au -108.1936119199
2 ^3Au -108.1649576374
3 ^3Au -107.8391550328
Total SCF energy: -108.4845740250
Total RSTAR energy: -108.8375998066
Total CC3 energy: -108.8496890654
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6322736 | 17.20504 | 138768.006 | 93.70 |
| ^1Ag | 2 | 0.6563702 | 17.86074 | 144056.605 | 94.23 |
| ^1Ag | 3 | 0.7243528 | 19.71064 | 158977.063 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5702471 | 15.51721 | 125154.774 | 98.76 |
| ^3Ag | 2 | 0.6386915 | 17.37968 | 140176.577 | 98.03 |
| ^3Ag | 3 | 0.7160149 | 19.48376 | 157147.097 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 |
| ^1B3u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 |
| ^1B3u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 |
| ^3B3u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 |
| ^3B3u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5941412 | 16.16740 | 130398.917 | 92.99 |
| ^1B2u | 2 | 0.6346162 | 17.26878 | 139282.150 | 93.92 |
| ^1B2u | 3 | 0.7696777 | 20.94400 | 168924.736 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.5080853 | 13.82570 | 111511.836 | 98.66 |
| ^3B2u | 2 | 0.6238282 | 16.97523 | 136914.458 | 98.21 |
| ^3B2u | 3 | 0.7601090 | 20.68362 | 166824.641 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7927267 | 21.57119 | 173983.397 | 95.24 |
| ^1B1g | 2 | 0.7966551 | 21.67809 | 174845.579 | 95.19 |
| ^1B1g | 3 | 0.9803861 | 26.67766 | 215169.873 | 69.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7846694 | 21.35194 | 172215.029 | 98.54 |
| ^3B1g | 2 | 0.7978200 | 21.70979 | 175101.247 | 98.43 |
| ^3B1g | 3 | 0.9811160 | 26.69752 | 215330.069 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.6124968 | 16.66688 | 134427.499 | 94.29 |
| ^1B1u | 2 | 0.6432349 | 17.50331 | 141173.735 | 92.58 |
| ^1B1u | 3 | 0.7413894 | 20.17423 | 162716.174 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.5734394 | 15.60408 | 125855.404 | 98.95 |
| ^3B1u | 2 | 0.6112157 | 16.63203 | 134146.344 | 99.09 |
| ^3B1u | 3 | 0.6399812 | 17.41477 | 140459.642 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 |
| ^1B2g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 |
| ^1B2g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 |
| ^3B2g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 |
| ^3B2g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.5387787 | 14.66091 | 118248.260 | 93.94 |
| ^1B3g | 2 | 0.6563903 | 17.86129 | 144061.012 | 93.86 |
| ^1B3g | 3 | 0.8019420 | 21.82195 | 176005.917 | 94.57 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.4886452 | 13.29671 | 107245.215 | 98.70 |
| ^3B3g | 2 | 0.6504745 | 17.70031 | 142762.640 | 98.22 |
| ^3B3g | 3 | 0.7956525 | 21.65081 | 174625.533 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.6735900 | 18.32931 | 147835.905 | 97.02 |
| ^1Au | 2 | 0.6792443 | 18.48318 | 149076.889 | 95.75 |
| ^1Au | 3 | 1.0128131 | 27.56005 | 222286.779 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.6425519 | 17.48473 | 141023.847 | 99.21 |
| ^3Au | 2 | 0.6687749 | 18.19829 | 146779.115 | 98.70 |
| ^3Au | 3 | 0.9880636 | 26.88658 | 216854.899 | 87.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.2174155035
2 ^1Ag -108.1933188724
3 ^1Ag -108.1253362611
1 ^3Ag -108.2794419502
2 ^3Ag -108.2109975822
3 ^3Ag -108.1336742025
1 ^1B3u -108.2555478790
2 ^1B3u -108.2150728901
3 ^1B3u -108.0800113268
1 ^3B3u -108.3416037532
2 ^3B3u -108.2258608889
3 ^3B3u -108.0895800633
1 ^1B2u -108.2555478790
2 ^1B2u -108.2150728901
3 ^1B2u -108.0800113268
1 ^3B2u -108.3416037532
2 ^3B2u -108.2258608889
3 ^3B2u -108.0895800633
1 ^1B1g -108.0569623743
2 ^1B1g -108.0530339821
3 ^1B1g -107.8693029791
1 ^3B1g -108.0650196523
2 ^3B1g -108.0518690754
3 ^3B1g -107.8685730739
1 ^1B1u -108.2371923092
2 ^1B1u -108.2064541928
3 ^1B1u -108.1082996165
1 ^3B1u -108.2762496459
2 ^3B1u -108.2384733436
3 ^3B1u -108.2097078405
1 ^1B2g -108.3109103439
2 ^1B2g -108.1932987934
3 ^1B2g -108.0477470954
1 ^3B2g -108.3610439059
2 ^3B2g -108.1992146102
3 ^3B2g -108.0540365871
1 ^1B3g -108.3109103439
2 ^1B3g -108.1932987934
3 ^1B3g -108.0477470954
1 ^3B3g -108.3610439059
2 ^3B3g -108.1992146102
3 ^3B3g -108.0540365871
1 ^1Au -108.1760991153
2 ^1Au -108.1704447735
3 ^1Au -107.8368759688
1 ^3Au -108.2071371354
2 ^3Au -108.1809142053
3 ^3Au -107.8616254364
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 46117.970 11585.279
Date and time (Linux) : Thu Jan 23 02:43:40 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 48 minutes 43 seconds
Total wall time used in DALTON: 3 hours 13 minutes 7 seconds
Date and time (Linux) : Thu Jan 23 02:43:40 2020
Host name : nazare095.cluster
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