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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-23.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) : Sat Jan 25 09:21:50 2020
Host name : nazare021.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 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.15000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.371733 0.000000 1.000000 0.000000
IC 10.371733 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48726.57 MHz ( 1.625344 cm-1)
@ Nuclear repulsion energy : 21.304347826087 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
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 2.37 seconds
Total CPU time used in HERMIT: 2.56 seconds
Total wall time used in HERMIT: 0.65 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
-15.687168 -1.319502 -0.499788
Huckel EHT eigenvalues for symmetry : 2
-0.627453
Huckel EHT eigenvalues for symmetry : 3
-0.627453
Huckel EHT eigenvalues for symmetry : 5
-15.684969 -0.827130 -0.259043
Huckel EHT eigenvalues for symmetry : 6
-0.389947
Huckel EHT eigenvalues for symmetry : 7
-0.389947
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:21:50 2020
Host name : nazare021.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 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.677096924 2.62D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012367
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.925342778 4.91D-01 -2.48D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003558
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.935271961 9.92D-02 -9.93D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007832
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.936091554 2.17D-02 -8.20D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007189
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.936137825 3.71D-03 -4.63D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007379
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.936139461 4.07D-04 -1.64D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007359
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.936139477 3.14D-05 -1.52D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007362
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.936139477 4.54D-06 -8.92D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007362
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.936139477 7.17D-07 -2.39D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.936139476782 7.17D-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 -15.72255902 -1.38744791 -0.62191816 0.27636549 0.39799399
0.76581720 1.10508500 1.25468905 1.66286211 2.49496322
2.81636574 2.95494909 3.04245053 3.36687045 4.43918286
6.61923229 6.80676668 7.01295657 7.37288805 8.41596905
8.77762018 8.94914477 9.03944012
2 B3u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
25.93512632
3 B2u -0.56780072 0.36161088 1.00241660 1.35867697 2.47271011
2.60096660 3.15213733 3.51725832 6.68502873 7.14471940
8.67659954 8.71708991 9.16514725 10.00439533 11.05225075
25.93512632
4 B1g 0.76581720 2.49496322 2.95494909 6.80676668 7.01295657
8.77762018 8.94914477 10.48811271
5 B1u -15.72063388 -0.81633032 0.28124357 0.55435914 0.74548644
1.10628212 1.22590225 1.50734055 2.67287737 3.10391323
3.18910231 3.29059369 3.53842332 4.67126411 5.62501262
6.78279767 7.25388061 8.20588240 8.71701989 9.04405492
9.12191082 9.83380861
6 B2g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
26.37331675
7 B3g 0.09972709 0.49328310 1.35382904 1.65287863 2.89133235
3.02449123 3.37644299 4.65582810 7.86450295 7.92985483
8.73860444 8.87466442 9.62552313 11.54700155 16.62548222
26.37331675
8 Au 1.10628212 3.10391323 3.53842332 7.25388061 8.71701989
9.12191082 9.83380861 11.51364193
E(LUMO) : 0.09972709 au (symmetry 7)
- E(HOMO) : -0.56780072 au (symmetry 3)
------------------------------------------
gap : 0.66752782 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.546 0.290
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.936139476782
@ Nuclear repulsion: 21.304347826087
@ Electronic energy: -130.240487302869
@ Final gradient norm: 0.000000716899
Date and time (Linux) : Sat Jan 25 09:21:51 2020
Host name : nazare021.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 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 0.7090 -0.0093 0.0025 0.0884 -0.0051 -0.0000 0.1876
2 N :s 0.0075 0.6381 0.2378 0.0862 -0.0038 -0.0000 1.1309
3 N :s 0.0008 0.0087 -0.0247 -0.7947 0.1880 0.0000 -1.9028
4 N :s -0.0054 -0.0612 0.0444 -0.2047 0.1212 0.0000 1.3143
5 N :s -0.0032 -0.1076 0.1885 3.1851 -0.2888 0.0000 3.5623
6 N :pz -0.0094 -0.2852 0.6907 -0.1430 -0.1793 0.0000 -0.0435
7 N :pz 0.0052 0.0024 -0.0070 0.1446 0.6762 -0.0000 -0.4373
8 N :pz 0.0048 0.0641 -0.0571 -0.6592 -3.1658 -0.0000 2.1904
9 N :pz 0.0022 0.0564 -0.0605 0.1174 1.7689 0.0000 -1.0086
10 N :dxx -0.0006 0.0000 0.0015 -0.0306 0.0046 0.0786 -0.0758
11 N :dyy -0.0006 0.0000 0.0015 -0.0306 0.0046 -0.0786 -0.0758
12 N :dzz -0.0009 0.0039 -0.0022 -0.0259 -0.0000 -0.0000 -0.0181
13 N :dxx 0.0008 -0.0066 0.0018 -0.0454 -0.0121 -0.3480 -0.0722
14 N :dyy 0.0008 -0.0066 0.0018 -0.0454 -0.0121 0.3480 -0.0722
15 N :dzz 0.0030 0.0135 -0.0188 -0.0884 0.0834 0.0000 -0.3421
16 N :dxx 0.0003 -0.0005 -0.0103 -0.5865 0.1540 0.3360 -1.3132
17 N :dyy 0.0003 -0.0005 -0.0103 -0.5865 0.1540 -0.3360 -1.3132
18 N :dzz 0.0004 0.0105 -0.0199 -0.5941 0.0220 -0.0000 -0.7475
19 N :fxxz -0.0002 -0.0002 0.0001 0.0055 0.0190 -0.0018 -0.0081
20 N :fyyz -0.0002 -0.0002 0.0001 0.0055 0.0190 0.0018 -0.0081
21 N :fzzz -0.0003 -0.0017 0.0012 0.0049 0.0169 -0.0000 -0.0063
22 N :fxxz -0.0001 -0.0012 -0.0002 0.0662 0.3302 0.0010 -0.2054
23 N :fyyz -0.0001 -0.0012 -0.0002 0.0662 0.3302 -0.0010 -0.2054
24 N :fzzz -0.0003 -0.0047 0.0024 0.0712 0.3553 0.0000 -0.2623
25 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 0.0331 -0.0250
26 N :g500 -0.0002 0.0008 -0.0002 -0.0189 0.0047 0.0000 -0.0500
27 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 0.0334 -0.0380
28 N :g500 -0.0001 0.0004 -0.0001 -0.0095 0.0023 -0.0331 -0.0250
29 N :g500 -0.0005 0.0002 0.0005 -0.0170 0.0056 -0.0334 -0.0380
Orbital 8 9 10 11 12 13
1 N :s -0.1321 0.0723 0.0000 0.2394 -0.0000 -0.3274
2 N :s -0.7898 0.3367 0.0000 0.6176 -0.0000 -0.7256
3 N :s 0.8661 -0.5512 0.0000 -3.9782 -0.0000 3.5266
4 N :s -1.7293 2.8420 -0.0000 5.3886 0.0000 -6.2693
5 N :s -1.1826 -0.4897 -0.0000 2.6045 0.0000 -1.7066
6 N :pz -0.4991 -0.4029 -0.0000 -0.0639 0.0000 0.2346
7 N :pz -1.1942 -2.4998 -0.0000 -0.5675 0.0000 -0.6670
8 N :pz 5.6411 9.9031 0.0000 3.3936 -0.0000 3.4826
9 N :pz -1.3153 -0.0406 -0.0000 -0.8746 0.0000 -0.7265
10 N :dxx 0.0182 0.0162 -0.0887 -0.1323 0.1699 0.1033
11 N :dyy 0.0182 0.0162 0.0887 -0.1323 -0.1699 0.1033
12 N :dzz 0.0805 -0.1315 0.0000 -0.0061 -0.0000 0.1943
13 N :dxx 0.1426 -0.2431 0.5771 0.0400 -1.1747 0.4973
14 N :dyy 0.1426 -0.2431 -0.5771 0.0400 1.1747 0.4973
15 N :dzz -0.1710 0.5515 -0.0000 -1.2679 0.0000 -0.3926
16 N :dxx 0.2729 0.2424 -0.1735 -1.3312 0.2353 0.7363
17 N :dyy 0.2729 0.2424 0.1735 -1.3312 -0.2353 0.7363
18 N :dzz 1.1409 -1.2681 0.0000 -0.4892 -0.0000 1.4763
19 N :fxxz -0.0338 -0.0553 0.0267 -0.0182 0.0178 -0.0331
20 N :fyyz -0.0338 -0.0553 -0.0267 -0.0182 -0.0178 -0.0331
21 N :fzzz -0.0229 -0.0818 -0.0000 0.0101 -0.0000 -0.0078
22 N :fxxz -0.5595 -1.1853 -0.2809 -0.3679 -0.1544 -0.4249
23 N :fyyz -0.5595 -1.1853 0.2809 -0.3679 0.1544 -0.4249
24 N :fzzz -0.6582 -1.1362 -0.0000 -0.5322 0.0000 -0.6011
25 N :g500 0.0043 0.0116 -0.0420 -0.0534 0.0818 0.0263
26 N :g500 0.0085 0.0231 -0.0000 -0.1067 0.0000 0.0525
27 N :g500 0.0219 -0.0449 -0.0472 -0.0620 0.0727 0.0914
28 N :g500 0.0043 0.0116 0.0420 -0.0534 -0.0818 0.0263
29 N :g500 0.0219 -0.0449 0.0472 -0.0620 -0.0727 0.0914
30 N :g500 0.0313 -0.0569 0.0000 0.0281 -0.0000 0.0812
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
2 N :px -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
3 N :px -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
4 N :px -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
5 N :dxz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
6 N :dxz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
7 N :dxz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
8 N :fxxx 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
9 N :fxyy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
10 N :fxzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
11 N :fxxx 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
12 N :fxyy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
13 N :fxzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 0.0000 -0.1400 -0.0143
Orbital 8 9 10 11
1 N :px 0.1077 0.0000 -0.9667 -3.9424
2 N :px 0.3167 -0.0000 0.2200 0.4908
3 N :px -0.7175 0.0000 0.9857 5.2410
4 N :px -0.0424 -0.0000 0.1938 0.7865
5 N :dxz 0.1691 0.0000 -0.6944 0.4933
6 N :dxz -1.2886 -0.0000 3.0009 -1.8509
7 N :dxz 0.5517 -0.0000 -0.3403 0.1545
8 N :fxxx -0.0066 0.0033 -0.0393 0.1639
9 N :fxyy -0.0066 -0.0098 -0.0393 0.1639
10 N :fxzz 0.0608 0.0000 0.2327 -0.0029
11 N :fxxx 0.2509 -0.0163 -0.0689 -0.5344
12 N :fxyy 0.2509 0.0489 -0.0689 -0.5344
13 N :fxzz -0.4059 -0.0000 -0.1464 -0.4523
14 N :g500 0.0753 -0.1353 -0.1840 0.1832
15 N :g500 0.0753 0.4058 -0.1840 0.1832
16 N :g500 0.0583 0.0000 -0.4429 0.1912
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6263 -0.2982 -0.1118 0.7644 -0.0000 0.2948 -0.7169
2 N :py -0.0080 0.7791 0.3682 2.2681 0.0000 0.1271 2.0753
3 N :py -0.0197 -3.3960 -1.6432 -9.2926 -0.0000 -0.3410 -9.1390
4 N :py -0.0086 1.1416 0.2658 0.7832 0.0000 -0.0629 0.8089
5 N :dyz -0.0058 0.0160 -0.1522 0.0258 0.0000 -0.2722 -0.0264
6 N :dyz -0.0170 -0.0427 0.6461 -0.1409 -0.0000 1.9486 0.2701
7 N :dyz -0.0300 0.0314 -0.7673 -0.0000 0.0000 -0.5701 -0.0723
8 N :fxxy 0.0003 0.0214 0.0078 0.0564 -0.0457 -0.0056 0.0763
9 N :fyyy 0.0003 0.0214 0.0078 0.0564 0.0152 -0.0056 0.0763
10 N :fyzz 0.0021 0.0193 0.0089 0.0553 0.0000 -0.0000 0.0803
11 N :fxxy 0.0004 0.3693 0.1633 1.0522 0.4217 0.0366 1.3443
12 N :fyyy 0.0004 0.3693 0.1633 1.0522 -0.1406 0.0366 1.3443
13 N :fyzz 0.0059 0.3647 0.1581 1.0628 0.0000 -0.1387 1.2419
14 N :g500 -0.0002 0.0061 -0.0592 0.0144 -0.0042 -0.1265 -0.0140
15 N :g500 -0.0002 0.0061 -0.0592 0.0144 0.0014 -0.1265 -0.0140
16 N :g500 -0.0012 0.0059 -0.0629 0.0107 -0.0000 -0.1400 -0.0143
Orbital 8 9 10 11
1 N :py 0.1077 0.0000 -0.9667 -3.9424
2 N :py 0.3167 -0.0000 0.2200 0.4908
3 N :py -0.7175 0.0000 0.9857 5.2410
4 N :py -0.0424 -0.0000 0.1938 0.7865
5 N :dyz 0.1691 0.0000 -0.6944 0.4933
6 N :dyz -1.2886 -0.0000 3.0009 -1.8509
7 N :dyz 0.5517 -0.0000 -0.3403 0.1545
8 N :fxxy -0.0066 -0.0098 -0.0393 0.1639
9 N :fyyy -0.0066 0.0033 -0.0393 0.1639
10 N :fyzz 0.0608 0.0000 0.2327 -0.0029
11 N :fxxy 0.2509 0.0489 -0.0689 -0.5344
12 N :fyyy 0.2509 -0.0163 -0.0689 -0.5344
13 N :fyzz -0.4059 -0.0000 -0.1464 -0.4523
14 N :g500 0.0753 0.4058 -0.1840 0.1832
15 N :g500 0.0753 -0.1353 -0.1840 0.1832
16 N :g500 0.0583 0.0000 -0.4429 0.1912
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1572 -0.1775 -0.3397 -0.0220 0.0000 2.1454 1.3259
2 N :dxy -0.6961 1.1542 2.3495 -0.0953 -0.0000 -8.1365 -4.8404
3 N :dxy 0.6720 -0.3470 -0.4705 0.0470 0.0000 0.6208 0.3552
4 N :fxyz -0.0036 0.0535 -0.0355 -0.1782 -0.0000 -0.4509 0.6849
5 N :fxyz 0.0019 -0.5617 0.3088 0.1398 0.0000 0.1494 -0.3121
6 N :g500 0.0662 -0.0841 -0.1637 -0.0663 0.2018 0.8375 0.4637
7 N :g500 0.0662 -0.0841 -0.1637 -0.0663 -0.2018 0.8375 0.4637
8 N :g500 0.0668 -0.0943 -0.1454 0.3993 0.0000 0.7872 0.5935
Orbital 8
1 N :dxy -2.2107
2 N :dxy 13.5737
3 N :dxy -0.7049
4 N :fxyz -0.0379
5 N :fxyz 0.0503
6 N :g500 -1.5126
7 N :g500 -1.5126
8 N :g500 -1.4990
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0327 -0.1009 -0.0090 -0.0000 0.1503
2 N :s 0.0063 0.6540 -0.1318 -0.3709 0.4081 -0.0000 0.7361
3 N :s 0.0013 0.0074 0.0302 1.1811 0.7261 0.0000 -0.6900
4 N :s -0.0037 0.0284 -2.0668 2.0756 -1.5297 0.0000 -6.2810
5 N :s -0.0042 0.0125 -5.1948 -17.8385 -12.6255 -0.0000 1.1929
6 N :pz -0.0088 0.2956 0.0091 0.2828 -0.6361 0.0000 0.7787
7 N :pz 0.0055 -0.0001 -0.3443 0.1793 -0.3500 -0.0000 -1.1948
8 N :pz 0.0018 -0.0486 2.9344 -0.4528 3.4459 0.0000 9.2294
9 N :pz 0.0024 -0.0238 3.4321 5.0002 4.7713 0.0000 1.2424
10 N :dxx -0.0005 0.0021 -0.0071 0.0356 0.0196 0.0804 -0.0379
11 N :dyy -0.0005 0.0021 -0.0071 0.0356 0.0196 -0.0804 -0.0379
12 N :dzz -0.0009 0.0016 -0.0264 0.0352 -0.0208 0.0000 -0.0873
13 N :dxx 0.0009 -0.0004 -0.0109 0.0739 0.0432 -0.3640 -0.0729
14 N :dyy 0.0009 -0.0004 -0.0109 0.0739 0.0432 0.3640 -0.0729
15 N :dzz 0.0029 -0.0072 0.0534 0.0993 0.0910 0.0000 0.0611
16 N :dxx 0.0005 0.0056 -0.0175 1.2620 0.7181 0.5295 -0.8516
17 N :dyy 0.0005 0.0056 -0.0175 1.2620 0.7181 -0.5295 -0.8516
18 N :dzz 0.0007 0.0041 -0.9238 1.0955 -0.6995 0.0000 -3.1614
19 N :fxxz -0.0002 0.0003 -0.0052 0.0040 -0.0053 0.0031 -0.0231
20 N :fyyz -0.0002 0.0003 -0.0052 0.0040 -0.0053 -0.0031 -0.0231
22 N :fxxz 0.0001 0.0032 -0.1675 0.0553 -0.1894 -0.0142 -0.5502
23 N :fyyz 0.0001 0.0032 -0.1675 0.0553 -0.1894 0.0142 -0.5502
24 N :fzzz 0.0001 0.0027 -0.0586 0.0752 -0.0338 -0.0000 -0.2751
25 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 0.0323 -0.0055
26 N :g500 -0.0002 0.0007 0.0020 0.0252 0.0184 0.0000 -0.0111
27 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 0.0352 -0.0379
28 N :g500 -0.0001 0.0004 0.0010 0.0126 0.0092 -0.0323 -0.0055
29 N :g500 -0.0004 0.0010 -0.0097 0.0211 0.0003 -0.0352 -0.0379
30 N :g500 -0.0003 0.0007 -0.0219 0.0107 -0.0213 -0.0000 -0.0655
Orbital 8 9 10 11 12
1 N :s -0.1893 0.0874 0.0000 -0.3888 -0.1069
2 N :s -1.2330 0.3424 0.0000 -0.8740 -0.2846
3 N :s 2.9234 1.5331 -0.0000 6.7567 0.9455
4 N :s -4.6154 -15.3854 -0.0000 -9.5478 -5.1187
5 N :s -20.2584 -8.2540 0.0000 -14.2189 1.2188
6 N :pz 0.3459 -0.7963 -0.0000 0.0465 -0.0530
7 N :pz -0.3753 -4.0616 -0.0000 0.9728 -3.3517
8 N :pz 5.2637 26.8813 0.0000 -1.6155 13.9684
9 N :pz 5.6680 3.8427 -0.0000 3.0803 -0.3108
10 N :dxx 0.0740 -0.0038 -0.1416 0.1723 0.0284
11 N :dyy 0.0740 -0.0038 0.1416 0.1723 0.0284
12 N :dzz 0.0266 -0.1265 -0.0000 0.1660 0.0515
13 N :dxx 0.1862 0.0529 1.0877 0.4690 0.1596
14 N :dyy 0.1862 0.0529 -1.0877 0.4690 0.1596
15 N :dzz 0.2973 0.4143 -0.0000 0.5679 -0.0364
16 N :dxx 2.2984 0.1883 -0.4450 2.6979 -0.4154
17 N :dyy 2.2984 0.1883 0.4450 2.6979 -0.4154
18 N :dzz -0.0634 -4.6175 -0.0000 1.7918 -1.2449
19 N :fxxz -0.0054 -0.0787 -0.0143 0.0200 -0.0919
20 N :fyyz -0.0054 -0.0787 0.0143 0.0200 -0.0919
21 N :fzzz -0.0055 -0.0172 -0.0000 -0.0009 -0.0301
22 N :fxxz -0.2371 -1.7852 0.1609 0.2586 -0.9464
23 N :fyyz -0.2371 -1.7852 -0.1609 0.2586 -0.9464
24 N :fzzz -0.0149 -1.0298 -0.0000 0.4322 -1.4660
25 N :g500 0.0312 0.0184 -0.0650 0.0642 0.0045
26 N :g500 0.0624 0.0368 -0.0000 0.1284 0.0090
27 N :g500 0.0323 -0.0385 -0.0784 0.1090 0.0331
28 N :g500 0.0312 0.0184 0.0650 0.0642 0.0045
29 N :g500 0.0323 -0.0385 0.0784 0.1090 0.0331
30 N :g500 -0.0129 -0.1447 -0.0000 0.0565 0.0085
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6407 0.4706 -0.5532 -0.5090 0.0000 -0.3848 0.6025
2 N :px 0.1056 -0.9043 -0.7817 -3.2501 -0.0000 0.7315 -3.0829
3 N :px -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
4 N :px 0.5400 -2.2587 -1.6335 -0.6795 -0.0000 1.3165 -0.6884
5 N :dxz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
6 N :dxz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
7 N :dxz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
8 N :fxxx 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
9 N :fxyy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
10 N :fxzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
11 N :fxxx 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
12 N :fxyy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
13 N :fxzz 0.0562 -0.4541 -0.6211 -1.2582 -0.0000 1.2967 -1.1023
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
Orbital 8 9 10
1 N :px 0.0676 -0.0000 -1.7192
2 N :px 0.2286 -0.0000 0.3885
3 N :px -2.3123 0.0000 0.4890
4 N :px -0.4513 -0.0000 -0.1806
5 N :dxz 0.1679 0.0000 0.7597
6 N :dxz 0.2960 -0.0000 -2.6241
7 N :dxz 1.7352 0.0000 1.5729
8 N :fxxx -0.0112 0.0169 0.0093
9 N :fxyy -0.0112 -0.0506 0.0093
10 N :fxzz 0.0582 0.0000 0.1816
11 N :fxxx 0.1938 0.0149 -0.0499
12 N :fxyy 0.1938 -0.0448 -0.0499
13 N :fxzz -1.0509 -0.0000 -0.9069
14 N :g500 0.0975 -0.1566 0.1600
15 N :g500 0.0975 0.4698 0.1600
16 N :g500 0.1135 0.0000 0.6148
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6407 0.4706 -0.5532 -0.5090 -0.0000 -0.3848 0.6025
2 N :py 0.1056 -0.9043 -0.7817 -3.2501 0.0000 0.7315 -3.0829
3 N :py -0.4701 3.8566 2.6779 13.7152 -0.0000 -2.1627 13.8914
4 N :py 0.5400 -2.2587 -1.6335 -0.6795 0.0000 1.3165 -0.6884
5 N :dyz 0.0006 0.0188 0.1031 -0.0667 0.0000 -0.1304 -0.0665
6 N :dyz 0.0228 -0.0853 -0.4607 0.3493 -0.0000 1.0906 0.5684
7 N :dyz -0.0078 0.2199 2.0650 -1.9279 0.0000 -2.1820 -1.8187
8 N :fxxy 0.0035 -0.0231 -0.0240 -0.0688 -0.0483 0.0390 -0.0852
9 N :fyyy 0.0035 -0.0231 -0.0240 -0.0688 0.0161 0.0390 -0.0852
10 N :fyzz 0.0019 -0.0208 -0.0050 -0.0791 0.0000 -0.0015 -0.1164
11 N :fxxy 0.0531 -0.4065 -0.3552 -1.4262 0.4994 0.4277 -1.7768
12 N :fyyy 0.0531 -0.4065 -0.3552 -1.4262 -0.1665 0.4277 -1.7768
13 N :fyzz 0.0562 -0.4541 -0.6211 -1.2582 0.0000 1.2967 -1.1023
14 N :g500 -0.0009 0.0079 0.0383 -0.0219 0.0043 -0.0639 -0.0283
15 N :g500 -0.0009 0.0079 0.0383 -0.0219 -0.0014 -0.0639 -0.0283
16 N :g500 -0.0014 0.0111 0.0663 -0.0506 0.0000 -0.1382 -0.0742
Orbital 8 9 10
1 N :py 0.0676 -0.0000 -1.7192
2 N :py 0.2286 -0.0000 0.3885
3 N :py -2.3123 0.0000 0.4890
4 N :py -0.4513 -0.0000 -0.1806
5 N :dyz 0.1679 0.0000 0.7597
6 N :dyz 0.2960 -0.0000 -2.6241
7 N :dyz 1.7352 0.0000 1.5729
8 N :fxxy -0.0112 -0.0506 0.0093
9 N :fyyy -0.0112 0.0169 0.0093
10 N :fyzz 0.0582 0.0000 0.1816
11 N :fxxy 0.1938 -0.0448 -0.0499
12 N :fyyy 0.1938 0.0149 -0.0499
13 N :fyzz -1.0509 -0.0000 -0.9069
14 N :g500 0.0975 0.4698 0.1600
15 N :g500 0.0975 -0.1566 0.1600
16 N :g500 0.1135 0.0000 0.6148
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1608 -0.2831 0.0436 0.0000 -1.2687 -0.0684 0.8692
2 N :dxy -0.7279 2.1755 -0.4644 -0.0000 4.2334 -0.0650 -1.0393
3 N :dxy 1.0589 -0.8899 -0.3514 0.0000 -0.6721 0.2138 0.1457
4 N :fxyz 0.0062 -0.0287 -0.0916 -0.0000 -0.0562 0.8633 0.0605
5 N :fxyz -0.0284 0.3218 1.1358 0.0000 0.4611 -0.6436 0.3606
6 N :g500 0.0647 -0.1300 0.0196 0.2065 -0.3448 0.0114 0.0899
7 N :g500 0.0647 -0.1300 0.0196 -0.2065 -0.3448 0.0114 0.0899
8 N :g500 0.0705 -0.1568 0.0186 0.0000 -0.9150 0.0580 -0.3599
Orbital 8
1 N :dxy -3.4165
2 N :dxy 17.9677
3 N :dxy -1.2174
4 N :fxyz 0.0316
5 N :fxyz -0.2551
6 N :g500 -1.9477
7 N :g500 -1.9477
8 N :g500 -1.7689
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Sat Jan 25 09:21:51 2020
Host name : nazare021.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7226
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7206
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3729092210967480
Iter. 1: Coupled cluster CC2 energy : -109.3723390461460667
Iter. 2: Coupled cluster CC2 energy : -109.3825271832856600
Iter. 3: Coupled cluster CC2 energy : -109.3846444696598041
Iter. 4: Coupled cluster CC2 energy : -109.3845534786918705
Iter. 5: Coupled cluster CC2 energy : -109.3845515269009212
Iter. 6: Coupled cluster CC2 energy : -109.3845553705999407
Iter. 7: Coupled cluster CC2 energy : -109.3845555758084771
Iter. 8: Coupled cluster CC2 energy : -109.3845555491964916
Iter. 9: Coupled cluster CC2 energy : -109.3845554777785622
Iter. 10: Coupled cluster CC2 energy : -109.3845554825958146
CC2 energy converged to within 0.10D-07 is -109.384555482596
Final 2-norm of the CC vector function: 4.05517546D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total MP2 energy: -109.3729092211
Total CC2 energy: -109.3845554826
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5651446961 15.3783694585
2 0.6712150262 18.2646899647
3 0.6734823724 18.3263875928
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.819410786544154
@@ 1 2 -108.713340456422159
@@ 1 3 -108.711073110240591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9046 %
Double Excitation Contribution : 6.0954 %
||T1||/||T2|| : 3.9250
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 | | 0.955246 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.108885 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.108885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193809
Printed all double excitations greater than 0.049378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2833 %
Double Excitation Contribution : 4.7167 %
||T1||/||T2|| : 4.4946
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 | | 0.775523 |
| 2 2 | 1 1 | 55 | | -0.398974 |
| 3 3 | 1 1 | 70 | | -0.398974 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.045349 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.081713 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.081713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6859 %
Double Excitation Contribution : 3.3141 %
||T1||/||T2|| : 5.4013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.691781 |
| 3 3 | 1 1 | 70 | | 0.691781 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.040464 |
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.040464 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.056556 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036409
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5334334948 14.5154637762
2 0.6519993065 17.7418036347
3 0.6647622116 18.0890999488
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.851121987842149
@@ 1 2 -108.732556176061422
@@ 1 3 -108.719793270970357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0436 %
Double Excitation Contribution (+/-): 0.6960 % / 1.2604 %
||T1||/||T2|| : 7.0792
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 | | 0.968034 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.039001 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.039001 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051754 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198034
Printed all double excitations greater than 0.027974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9226 %
Double Excitation Contribution (+/-): 0.4684 % / 0.6090 %
||T1||/||T2|| : 9.5823
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 | | 0.249394 |
| 2 2 | 1 1 | 55 | | 0.637473 |
| 3 3 | 1 1 | 70 | | 0.637473 |
| 5 5 | 1 1 | 85 | | 0.265650 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3177 %
Double Excitation Contribution (+/-): 0.5642 % / 1.1181 %
||T1||/||T2|| : 7.6448
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 | | 0.911308 |
| 2 2 | 1 1 | 55 | | -0.214934 |
| 3 3 | 1 1 | 70 | | -0.214934 |
| 5 5 | 1 1 | 85 | | 0.202980 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.035237 |
| 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.035237 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.045629 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.045629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025941
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4913674081 13.3707873288
2 0.6017548154 16.3745814831
3 0.6307229484 17.1628444791
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.893188074543090
@@ 2 2 -108.782800667155470
@@ 2 3 -108.753832534191076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3273 %
Double Excitation Contribution : 9.6727 %
||T1||/||T2|| : 3.0559
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 | | 0.930320 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.140047 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.074408 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190081
Printed all double excitations greater than 0.062202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution : 3.3500 %
||T1||/||T2|| : 5.3713
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 | | 0.966371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.069590 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050469 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.038252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2308 %
Double Excitation Contribution : 5.7692 %
||T1||/||T2|| : 4.0415
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 | | -0.952537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.100794 |
| 5 1 2 5 | 17 7 1 1 | 49 95 | 21297 | 0.048406 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.101718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4032476965 10.9729280023
2 0.5819122140 15.8346368308
3 0.6276075022 17.0780688759
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.981307786057499
@@ 2 2 -108.802643268624252
@@ 2 3 -108.756947980376324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9944 %
Double Excitation Contribution (+/-): 0.5153 % / 1.4904 %
||T1||/||T2|| : 6.9900
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 | | 0.965950 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.046218 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062062 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.3491 % / 0.7211 %
||T1||/||T2|| : 9.6146
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 | | 0.931551 |
| 2 1 | 1 2 | 16 | | 0.292281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.023664 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9237 %
Double Excitation Contribution (+/-): 0.6326 % / 1.4437 %
||T1||/||T2|| : 6.8674
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 | | 0.290560 |
| 2 1 | 1 2 | 16 | | -0.937634 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.034499 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.037589 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.049492 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.048609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028819
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4913674081 13.3707873288
2 0.6017548154 16.3745814831
3 0.6307229484 17.1628444791
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.893188074543090
@@ 3 2 -108.782800667155470
@@ 3 3 -108.753832534190806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3273 %
Double Excitation Contribution : 9.6727 %
||T1||/||T2|| : 3.0559
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 | | 0.930320 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174220 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.074408 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.140047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190081
Printed all double excitations greater than 0.062202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution : 3.3500 %
||T1||/||T2|| : 5.3713
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 | | 0.966371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050469 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.069590 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.038252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2308 %
Double Excitation Contribution : 5.7692 %
||T1||/||T2|| : 4.0415
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 | | -0.952537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.053944 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.101718 |
| 5 1 3 5 | 9 7 1 1 | 49 95 | 21297 | 0.048406 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.100794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194145
Printed all double excitations greater than 0.048038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4032476965 10.9729280023
2 0.5819122140 15.8346368309
3 0.6276075022 17.0780688760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.981307786057513
@@ 3 2 -108.802643268624237
@@ 3 3 -108.756947980376069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9944 %
Double Excitation Contribution (+/-): 0.5153 % / 1.4904 %
||T1||/||T2|| : 6.9900
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 | | 0.965950 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046515 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062062 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.046218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9298 %
Double Excitation Contribution (+/-): 0.3491 % / 0.7211 %
||T1||/||T2|| : 9.6146
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 | | 0.931551 |
| 3 1 | 1 2 | 16 | | 0.292281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.023664 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9237 %
Double Excitation Contribution (+/-): 0.6326 % / 1.4437 %
||T1||/||T2|| : 6.8674
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 | | 0.290560 |
| 3 1 | 1 2 | 16 | | -0.937634 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.034499 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.037589 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.048609 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.049492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028819
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6734824882 18.3263907453
2 0.6789065071 18.4739858076
3 0.9620776778 26.1794653298
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.711072994389568
@@ 4 2 -108.705648975485445
@@ 4 3 -108.422477804819607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1154 %
Double Excitation Contribution : 3.8846 %
||T1||/||T2|| : 4.9742
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 | | 0.689740 |
| 3 2 | 1 1 | 17 | | 0.689732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040951 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039742 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039743 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040952 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041787 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196077
Printed all double excitations greater than 0.039419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4098 %
Double Excitation Contribution : 3.5902 %
||T1||/||T2|| : 5.1821
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 | | 0.690850 |
| 3 2 | 1 1 | 17 | | -0.690841 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.037986 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.037895
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2866 %
Double Excitation Contribution : 5.7134 %
||T1||/||T2|| : 4.0624
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 | | -0.969914 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.062731 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | 0.048269 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | 0.048269 |
| 8 1 1 5 | 7 12 1 1 | 7 100 | 25049 | 0.048224 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | -0.097577 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | -0.097577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047805
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6674143694 18.1612688328
2 0.6792109088 18.4822689992
3 0.9584338070 26.0803105616
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.717141113203894
@@ 4 2 -108.705344573786874
@@ 4 3 -108.426121675613501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9596 %
Double Excitation Contribution (+/-): 0.2341 % / 0.8062 %
||T1||/||T2|| : 9.7530
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 | | 0.699204 |
| 3 2 | 1 1 | 17 | | 0.699225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | 0.004206 |
| 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | -0.004206 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006133 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004909 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006785 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004569 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010936 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004270 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.007880 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004908 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006785 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006132 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004795 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008473 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009613 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008472 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004795 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006004 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010722 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004569 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010936 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.007880 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004269 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006004 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010723 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.005105 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004741 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.004923 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006376 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004129 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016694 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004313 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007639 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016079 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010038 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008141 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007363 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.010984 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009311 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010058 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.006732 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.007872 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.007848 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.010970 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007143 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004329 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | -0.004204 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005105 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004741 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004922 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006376 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004129 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016079 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008140 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007363 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.010984 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009312 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010058 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016694 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004313 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007638 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006731 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007871 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007849 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.010971 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007143 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004329 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | -0.004204 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010036 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006372 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008735 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004669 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006373 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008735 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004669 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.013819 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.011085 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006771 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019050 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005245 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005953 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | (-) 21740 | 0.004281 |
| 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | -0.004484 |
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | -0.004376 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004726 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.006368 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.006394 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005455 |
| 4 5 5 1 | 3 5 1 2 | 51 33 | (-) 21341 | -0.004113 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.011151 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.004718 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.015806 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004723 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004913 |
| 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004484 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011150 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004718 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015804 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004723 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004912 |
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004375 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004726 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006368 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006394 |
| 6 6 3 2 | 11 10 1 1 | 43 66 | (-) 23181 | -0.004113 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.013814 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.006770 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011083 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019047 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005245 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005953 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | (-) 23596 | 0.004281 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.004080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8297 %
Double Excitation Contribution (+/-): 0.2443 % / 0.9260 %
||T1||/||T2|| : 9.1895
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 | | 0.699516 |
| 3 2 | 1 1 | 17 | | -0.699491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006345 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006217 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006217 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004665 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011084 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008053 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006217 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006217 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004843 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.010169 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005937 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004844 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005937 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004843 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004839 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006667 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004839 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004843 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006060 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010851 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004665 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011084 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008054 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006060 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010851 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.005162 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004793 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.004979 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006435 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019186 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004346 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007825 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017951 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011251 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.007826 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.007500 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011153 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009389 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010168 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.006785 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.007942 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.007937 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011096 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007206 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004364 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.005162 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004793 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.004979 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006436 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017952 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.007826 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007501 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011153 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009390 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010169 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019187 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.004346 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007825 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.006784 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.007942 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.007937 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011097 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007206 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004364 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011251 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006419 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008858 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004713 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.006419 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008858 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004713 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.016756 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.012405 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.010104 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.021305 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005791 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006800 |
| 7 5 2 1 | 7 6 1 2 | 23 34 | (+) 21369 | 0.004526 |
| 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.004402 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004791 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.006398 |
| 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.006434 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006201 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.011304 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | 0.004749 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.015949 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004744 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004889 |
| 8 6 1 2 | 7 11 2 1 | 15 67 | (+) 23209 | -0.004526 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.011303 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.004749 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.015949 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004744 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | 0.004889 |
| 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | -0.004402 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004791 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | -0.006398 |
| 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | 0.006434 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.016754 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.010104 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.012405 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.021304 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005791 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006800 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.198826
Printed all double excitations greater than 0.004327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1587 %
Double Excitation Contribution (+/-): 0.5788 % / 1.2625 %
||T1||/||T2|| : 7.3013
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 | | -0.987999 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | 0.037516 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | 0.037516 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | 0.048970 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | 0.048970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198150
Printed all double excitations greater than 0.027139
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3353434071 9.1251582920
2 0.5081724939 13.8280769754
3 0.5753281580 15.6554755540
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.049212075526242
@@ 5 2 -108.876382988733553
@@ 5 3 -108.809227324601764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5525 %
Double Excitation Contribution : 2.4475 %
||T1||/||T2|| : 6.3133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.686645 |
| 7 3 | 1 1 | 73 | | 0.686645 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.031405 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.032865 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.031405 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.032865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9941 %
Double Excitation Contribution : 3.0059 %
||T1||/||T2|| : 5.6805
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 | | 0.198861 |
| 5 1 | 3 2 | 31 | | 0.237232 |
| 6 2 | 1 1 | 57 | | 0.638045 |
| 7 3 | 1 1 | 73 | | 0.638045 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.034678 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.034678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196971
Printed all double excitations greater than 0.034675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9437 %
Double Excitation Contribution : 6.0563 %
||T1||/||T2|| : 3.9385
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 | | 0.955091 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056250 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.050352 |
| 1 1 5 1 | 22 3 1 2 | 110 30 | 3445 | -0.053391 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.103990 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.103990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193849
Printed all double excitations greater than 0.049219
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336611747 6.3582440006
2 0.2750016708 7.4831761228
3 0.5569375655 15.1550420758
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.150894307864263
@@ 5 2 -109.109553811787194
@@ 5 3 -108.827617917096362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4619 %
Double Excitation Contribution (+/-): 0.1755 % / 0.3627 %
||T1||/||T2|| : 13.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.682599 |
| 7 3 | 1 1 | 73 | | 0.682599 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003337 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003371 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003337 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003371 |
| 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.002962 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004350 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003289 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003043 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003413 |
| 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | -0.002962 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004350 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003289 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.003043 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003413 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011398 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004647 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007345 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009439 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.004872 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006713 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003550 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.002967 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004040 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.002967 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004040 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004747 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009439 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009821 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.004872 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005652 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006713 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006965 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005677 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003780 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003362 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003143 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005491 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011398 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004647 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007345 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003550 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003246 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003002 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003246 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003002 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.002950 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003853 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003730 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004714 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003121 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004714 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003121 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008011 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003563 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004392 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008011 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003563 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004392 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003989 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005009 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005371 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003421 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003650 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003929 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007445 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007932 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005838 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003118 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007932 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005838 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006502 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003568 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003163 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.002950 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003853 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003730 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008011 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003563 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003121 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004714 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003121 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004392 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008011 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003563 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004392 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003989 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004714 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007932 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005838 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003421 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005371 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003650 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006502 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003118 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003568 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003929 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007445 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007932 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005838 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005009 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003163 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.002967 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.002967 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004747 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009821 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005652 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005491 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006965 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005677 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003780 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003362 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.002934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4283 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4340 %
||T1||/||T2|| : 13.1876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.686768 |
| 7 3 | 1 1 | 73 | | -0.686768 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003186 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003325 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003186 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003325 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004647 |
| 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003217 |
| 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.003046 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003410 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004647 |
| 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | -0.003217 |
| 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003046 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003410 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011718 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.004837 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007467 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005018 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.011699 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006216 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006394 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003594 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008300 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006573 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003407 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004413 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003923 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003366 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003872 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003035 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003789 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003035 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003789 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008709 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005018 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.006164 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.011699 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006948 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006216 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008300 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003117 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006573 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004413 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003923 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003366 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003872 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006394 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011718 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004837 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007467 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003594 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003407 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.003869 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003785 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004391 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003040 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007968 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003654 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004384 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003627 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004153 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005686 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005579 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003596 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003678 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003122 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004191 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004137 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008119 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003121 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007621 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005715 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003193 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003143 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003869 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003785 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003627 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004391 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003040 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007968 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.003654 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004384 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004153 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003193 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003596 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005579 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003678 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004191 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003121 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003122 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004137 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008119 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007621 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005715 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005686 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003143 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004323 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003883 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004051 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004017 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003987 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003118 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004323 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003883 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008709 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006164 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006948 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004051 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003117 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004017 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003987 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9878 %
Double Excitation Contribution (+/-): 0.7030 % / 1.3092 %
||T1||/||T2|| : 6.9783
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 | | 0.965567 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.051538 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.051538 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038034 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028370
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958994693 8.0518341456
2 0.6358798670 17.3031713728
3 0.7489502245 20.3799723128
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.088656013335154
@@ 6 2 -108.748675615579756
@@ 6 3 -108.635605258102771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7968 %
Double Excitation Contribution : 5.2032 %
||T1||/||T2|| : 4.2683
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 | | 0.955301 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117480 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1484
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 | | 0.966395 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046082 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.038685 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.040296 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.050463 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051187 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.045469 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6898 %
Double Excitation Contribution : 7.3102 %
||T1||/||T2|| : 3.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 18 | | 0.931057 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.103185 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.104597 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.075948 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.066692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054075
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2542552754 6.9186379857
2 0.6195271446 16.8581911612
3 0.7435774590 20.2337719274
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.130300207218042
@@ 6 2 -108.765028337958100
@@ 6 3 -108.640978023571776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6529 %
Double Excitation Contribution (+/-): 0.4077 % / 0.9394 %
||T1||/||T2|| : 8.5577
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 | | 0.972138 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.035458 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046624 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.035320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9086 %
Double Excitation Contribution (+/-): 0.3194 % / 0.7721 %
||T1||/||T2|| : 9.5195
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 | | 0.953431 |
| 5 2 | 3 1 | 35 | | -0.245901 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023849 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.021629 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027162 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.022754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.6831 % / 1.4238 %
||T1||/||T2|| : 6.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 2 | 18 | | 0.943490 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.040939 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.048164 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.047231 |
| 4 1 5 3 | 3 11 1 1 | 51 49 | (+) 25832 | -0.035770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2958994693 8.0518341456
2 0.6358798670 17.3031713728
3 0.7489502245 20.3799723128
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.088656013335168
@@ 7 2 -108.748675615579742
@@ 7 3 -108.635605258102743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7968 %
Double Excitation Contribution : 5.2032 %
||T1||/||T2|| : 4.2683
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 | | 0.955301 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.057389 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095665 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194727
Printed all double excitations greater than 0.045621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3645 %
Double Excitation Contribution : 3.6355 %
||T1||/||T2|| : 5.1484
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 | | 0.966395 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046082 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.038685 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.040296 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.045469 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.050463 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056298 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6898 %
Double Excitation Contribution : 7.3102 %
||T1||/||T2|| : 3.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 18 | | 0.931057 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.104597 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.103185 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.066692 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.075948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192551
Printed all double excitations greater than 0.054075
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2542552754 6.9186379857
2 0.6195271446 16.8581911612
3 0.7435774590 20.2337719274
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.130300207218056
@@ 7 2 -108.765028337958086
@@ 7 3 -108.640978023571762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6529 %
Double Excitation Contribution (+/-): 0.4077 % / 0.9394 %
||T1||/||T2|| : 8.5577
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 | | 0.972138 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.035320 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046624 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.035458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9086 %
Double Excitation Contribution (+/-): 0.3194 % / 0.7721 %
||T1||/||T2|| : 9.5195
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 | | 0.953431 |
| 5 3 | 3 1 | 43 | | -0.245901 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.021629 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.022754 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023849 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8931 %
Double Excitation Contribution (+/-): 0.6831 % / 1.4238 %
||T1||/||T2|| : 6.8164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 2 | 18 | | 0.943490 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | (+) 4603 | 0.035770 |
| 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.047231 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.040939 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.048164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029030
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 33
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 0.3127417297 8.5101353646
2 0.3353434369 9.1251591049
3 0.8055470114 21.9200492258
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.071813752924555
@@ 8 2 -109.049212045653292
@@ 8 3 -108.579008471216440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9322 %
Double Excitation Contribution : 2.0678 %
||T1||/||T2|| : 6.8819
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 | | 0.685419 |
| 7 2 | 1 1 | 17 | | -0.685416 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | -0.006347 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006598 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | 0.006347 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006598 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.009546 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006364 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.009546 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006365 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006095 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006801 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006095 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006801 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.005901 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.005901 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007886 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018189 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016365 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013707 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008188 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008986 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008583 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006682 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008089 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014094 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020917 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014188 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008188 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010068 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008131 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006279 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009536 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008050 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018190 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016365 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013707 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008188 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008987 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008131 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006279 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008583 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006683 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008089 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009537 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008050 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007887 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014093 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020917 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014188 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008188 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010067 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.005996 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006160 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008028 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007767 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016954 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.007459 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006328 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.009858 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006328 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009058 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016954 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.007459 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009058 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008686 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006088 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.009858 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.005864 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.005864 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.008383 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008383 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016575 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016575 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011847 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011846 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006491 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.005995 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006160 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008028 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007767 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.009857 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006328 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.009857 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006328 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016954 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.007459 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009058 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016954 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.007460 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009058 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008685 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006089 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016575 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008382 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.005864 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.005864 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.008382 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016575 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011847 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011846 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006491 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007887 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008188 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006203 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006836 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010745 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006797 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005856 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008188 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007389 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008131 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007977 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006096 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006022 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007258 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006279 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.007713 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010756 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009791 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007887 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008188 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.007713 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010756 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006798 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009789 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006837 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008188 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007390 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008131 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007976 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006095 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006024 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007258 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006279 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006204 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010743 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197921
Printed all double excitations greater than 0.005752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5525 %
Double Excitation Contribution : 2.4475 %
||T1||/||T2|| : 6.3134
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 | | 0.686645 |
| 7 2 | 1 1 | 17 | | 0.686645 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.031404 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.032864 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.031404 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.032864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.197537
Printed all double excitations greater than 0.031289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6957 %
Double Excitation Contribution : 4.3043 %
||T1||/||T2|| : 4.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.677638 |
| 7 2 | 2 1 | 18 | | 0.677847 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.043073 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.050691 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.043057 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.050706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195648
Printed all double excitations greater than 0.041494
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no. 33
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 0.2750011779 7.4831627089
2 0.3114079771 8.4738421109
3 0.7993332073 21.7509630170
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.109554304738921
@@ 8 2 -109.073147505497744
@@ 8 3 -108.585222275245968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4283 %
Double Excitation Contribution (+/-): 0.1377 % / 0.4340 %
||T1||/||T2|| : 13.1876
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 | | 0.686772 |
| 7 2 | 1 1 | 17 | | 0.686763 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003187 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003325 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003187 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003325 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004647 |
| 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003217 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004647 |
| 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003217 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | 0.003046 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003410 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | 0.003047 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003410 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003036 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007575 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007590 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006340 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003936 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004613 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003062 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004105 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009155 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008946 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007343 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004826 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003460 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003285 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007578 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007591 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.006340 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003936 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004614 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003118 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003062 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004105 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003459 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003286 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003036 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008706 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009152 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006164 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008945 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006948 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007343 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004826 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003869 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003785 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007969 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.003654 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003040 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004384 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003627 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004153 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004390 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005686 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005580 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003596 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003678 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004192 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003193 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003121 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004137 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008119 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004018 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003121 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007620 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005716 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003143 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003869 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003785 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004391 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003040 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003627 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007968 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003654 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004384 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004153 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007620 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003596 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005580 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003678 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004192 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003121 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003122 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004137 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008119 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003193 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004018 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005715 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005686 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003143 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004323 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003884 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005083 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003275 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004051 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003594 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003988 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003788 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003407 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003118 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005130 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003864 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003442 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004323 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003884 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006949 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004051 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005127 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003864 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003275 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003443 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003594 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003988 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003788 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003407 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003118 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008706 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006164 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005084 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003118 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.003024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2455 %
Double Excitation Contribution (+/-): 0.1695 % / 0.5849 %
||T1||/||T2|| : 11.4693
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 | | -0.689878 |
| 7 2 | 1 1 | 17 | | 0.689904 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004802 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004802 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004561 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003967 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005512 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.009108 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.006151 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004168 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005985 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004879 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010747 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.009645 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007903 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005429 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004246 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004090 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005513 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009108 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.006151 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004169 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004246 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004090 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005984 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003566 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004880 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004561 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003967 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008909 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010745 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007401 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009644 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007506 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007903 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005429 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004039 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003907 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003823 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003823 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015344 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008737 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.016390 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005069 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004554 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005812 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005674 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003697 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003644 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005863 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004136 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008331 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004246 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005863 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004039 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003907 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003823 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015344 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003823 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.016390 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005069 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004555 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.003697 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005674 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003645 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005863 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004136 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008331 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004246 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005863 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005814 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003967 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004533 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006582 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004243 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003543 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003714 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004090 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004009 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003646 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005457 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003997 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003735 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004561 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003967 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007506 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005456 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003997 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004243 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003733 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003714 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004090 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003646 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008910 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007401 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004533 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006580 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003566 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.003474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7298 %
Double Excitation Contribution (+/-): 0.3039 % / 0.9662 %
||T1||/||T2|| : 8.8165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.682589 |
| 7 2 | 2 1 | 18 | | 0.682493 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | -0.006681 |
| 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | -0.006681 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.017915 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005765 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006255 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.021664 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007074 |
| 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004548 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006068 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.017915 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005765 |
| 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004547 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018955 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006253 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009364 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006069 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004600 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.021663 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007074 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006523 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006072 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008411 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006097 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009148 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004827 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.007311 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004828 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011458 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007651 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.008954 |
| 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | 0.005840 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.004856 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005816 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005144 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005472 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006094 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008409 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009150 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.007312 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006520 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011456 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006073 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.004858 |
| 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | 0.005840 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006781 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005932 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005819 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005144 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005472 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007654 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.008955 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006024 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016721 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007162 |
| 8 1 1 1 | 1 8 1 2 | 1 35 | (+) 21561 | -0.004712 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005554 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006652 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015741 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006510 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005099 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011474 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007480 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010698 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.005649 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.007459 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011075 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.006257 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.008601 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009527 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.009066 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.011099 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007303 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007867 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.011100 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007873 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014737 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017297 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005464 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007161 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014736 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006024 |
| 8 2 1 2 | 1 13 1 1 | 1 67 | (+) 23353 | -0.004712 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005557 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009367 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006512 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017303 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005464 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006654 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005099 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011472 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007481 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010700 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.005648 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.007458 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011080 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.006258 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.008603 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009530 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.009067 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.011101 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007305 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007869 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.011100 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007873 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004602 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016720 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018962 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.004508
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3845554825958146
Iter. 1: Coupled cluster CCSD energy : -109.3320458460422486
Iter. 2: Coupled cluster CCSD energy : -109.3489265030068793
Iter. 3: Coupled cluster CCSD energy : -109.3520295644499214
Iter. 4: Coupled cluster CCSD energy : -109.3533760203845304
Iter. 5: Coupled cluster CCSD energy : -109.3535995191258792
Iter. 6: Coupled cluster CCSD energy : -109.3536422737681733
Iter. 7: Coupled cluster CCSD energy : -109.3536532956702558
Iter. 8: Coupled cluster CCSD energy : -109.3536549538527964
Iter. 9: Coupled cluster CCSD energy : -109.3536547863975414
Iter. 10: Coupled cluster CCSD energy : -109.3536548863768729
Iter. 11: Coupled cluster CCSD energy : -109.3536548760350655
Iter. 12: Coupled cluster CCSD energy : -109.3536548965702195
Iter. 13: Coupled cluster CCSD energy : -109.3536548941534079
CCSD energy converged to within 0.10D-07 is -109.353654894153
Final 2-norm of the CC vector function: 4.72468335D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.3845554826
Total CCSD energy: -109.3536548942
+--------------------------------------------+
! 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 0.5741442809 15.6232606204
2 0.5988581370 16.2957588541
3 0.6458282020 17.5738793369
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779510613222428
@@ 1 2 -108.754796757119450
@@ 1 3 -108.707826692203341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0076 %
Double Excitation Contribution : 9.9924 %
||T1||/||T2|| : 3.0013
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 | | 0.926777 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.073844 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091261 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.073844 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091261 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.136275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.189745
Printed all double excitations greater than 0.063222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6853 %
Double Excitation Contribution : 88.3147 %
||T1||/||T2|| : 0.3638
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 | | 0.205163 |
| 1 1 | 2 2 | 29 | | -0.127796 |
| 2 2 | 1 1 | 55 | | 0.154577 |
| 3 3 | 1 1 | 70 | | 0.154577 |
| 5 5 | 1 1 | 85 | | -0.083824 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.343757 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.343757 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.694090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9118
Printed all single excitations greater than 0.068368
Printed all double excitations greater than 0.187952
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3533 %
Double Excitation Contribution : 9.6467 %
||T1||/||T2|| : 3.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.667180 |
| 3 3 | 1 1 | 70 | | 0.667180 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.138426 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.105877 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.138426 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.105877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.190109
Printed all double excitations greater than 0.062118
--------------------------
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 0.5416947528 14.7402640437
2 0.6366981958 17.3254392329
3 0.6673238524 18.1588057408
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.811960141327987
@@ 1 2 -108.716956698308081
@@ 1 3 -108.686331041729460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3871 %
Double Excitation Contribution (+/-): 0.3670 % / 1.2458 %
||T1||/||T2|| : 7.8103
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 | | 0.960766 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.045213 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.045213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198381
Printed all double excitations greater than 0.025400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6422 %
Double Excitation Contribution (+/-): 0.6002 % / 0.7576 %
||T1||/||T2|| : 8.5234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.673777 |
| 3 3 | 1 1 | 70 | | 0.673777 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026932 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198638
Printed all double excitations greater than 0.023305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2699 %
Double Excitation Contribution (+/-): 0.2840 % / 1.4461 %
||T1||/||T2|| : 7.5365
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 | | 0.886322 |
| 5 5 | 1 1 | 85 | | 0.394409 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.038031 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.038031 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.028991 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.028991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026307
*******************************************************************************
--------------------------
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 0.4734786356 12.8840090687
2 0.5871366051 15.9767997447
3 0.6376787048 17.3521202401
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.880176258548246
@@ 2 2 -108.766518289070021
@@ 2 3 -108.715976189306559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8547 %
Double Excitation Contribution : 20.1453 %
||T1||/||T2|| : 1.9910
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 | | 0.873137 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.152166 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.313825 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.157164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.178723
Printed all double excitations greater than 0.089767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8063 %
Double Excitation Contribution : 4.1937 %
||T1||/||T2|| : 4.7797
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 | | 0.968047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064576 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045010 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.042665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4801 %
Double Excitation Contribution : 7.5199 %
||T1||/||T2|| : 3.5068
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 | | -0.946183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058752 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.098464 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085343 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.082693 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.057547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192333
Printed all double excitations greater than 0.054845
*******************************************************************************
--------------------------
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 0.3963501676 10.7852366926
2 0.5681608144 15.4604422138
3 0.6140965297 16.7104166129
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.957304726541679
@@ 2 2 -108.785494079747522
@@ 2 3 -108.739558364409049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5329 %
Double Excitation Contribution (+/-): 0.2276 % / 2.2395 %
||T1||/||T2|| : 6.2876
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 | | 0.961301 |
| 6 5 | 2 1 | 67 | | 0.197567 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084762 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044176 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.047499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8731 %
Double Excitation Contribution (+/-): 0.2502 % / 0.8767 %
||T1||/||T2|| : 9.3671
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 | | 0.961859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022522 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5418 %
Double Excitation Contribution (+/-): 3.5960 % / 22.8622 %
||T1||/||T2|| : 1.6672
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 | | -0.842063 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.171828 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.313737 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.297871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.171513
Printed all double excitations greater than 0.102875
*******************************************************************************
--------------------------
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 0.4734786356 12.8840090687
2 0.5871366051 15.9767997447
3 0.6376787048 17.3521202401
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.880176258548246
@@ 3 2 -108.766518289070007
@@ 3 3 -108.715976189306602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8547 %
Double Excitation Contribution : 20.1453 %
||T1||/||T2|| : 1.9910
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 | | 0.873137 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.313825 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.152166 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.157164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.178723
Printed all double excitations greater than 0.089767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8063 %
Double Excitation Contribution : 4.1937 %
||T1||/||T2|| : 4.7797
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 | | 0.968047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045010 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064576 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042963 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.042665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195761
Printed all double excitations greater than 0.040957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4801 %
Double Excitation Contribution : 7.5199 %
||T1||/||T2|| : 3.5068
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 | | -0.946183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.060920 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.098464 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058752 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.082693 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085343 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.057547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192333
Printed all double excitations greater than 0.054845
*******************************************************************************
--------------------------
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 0.3963501676 10.7852366926
2 0.5681608144 15.4604422138
3 0.6140965297 16.7104166129
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.957304726541679
@@ 3 2 -108.785494079747508
@@ 3 3 -108.739558364409064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5329 %
Double Excitation Contribution (+/-): 0.2276 % / 2.2395 %
||T1||/||T2|| : 6.2876
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 | | 0.961301 |
| 7 5 | 2 1 | 67 | | 0.197567 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044176 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084762 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031414
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8731 %
Double Excitation Contribution (+/-): 0.2502 % / 0.8767 %
||T1||/||T2|| : 9.3671
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 | | 0.961859 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022522 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5418 %
Double Excitation Contribution (+/-): 3.5960 % / 22.8622 %
||T1||/||T2|| : 1.6672
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 | | -0.842063 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.313737 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.171828 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.297871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.171513
Printed all double excitations greater than 0.102875
*******************************************************************************
--------------------------
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 0.6458285610 17.5738891084
2 0.6566367590 17.8679951348
3 0.7287218316 19.8295297431
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.707826333105544
@@ 4 2 -108.697018135178979
@@ 4 3 -108.624933062507608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5475 %
Double Excitation Contribution : 13.4525 %
||T1||/||T2|| : 2.5364
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 | | 0.652978 |
| 3 2 | 1 1 | 17 | | 0.652978 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.156201 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.114773 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.114773 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.156201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.186062
Printed all double excitations greater than 0.073355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7198 %
Double Excitation Contribution : 8.2802 %
||T1||/||T2|| : 3.3282
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 | | 0.673068 |
| 3 2 | 1 1 | 17 | | -0.673068 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.094064 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.094065 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.094065 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.094064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6391 %
Double Excitation Contribution : 98.3609 %
||T1||/||T2|| : 0.1291
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 | | -0.040923 |
| 3 2 | 1 1 | 17 | | -0.040923 |
| 4 1 | 1 2 | 9 | | 0.107557 |
| 8 5 | 1 1 | 47 | | -0.025812 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.295546 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.894245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.025606
Printed all double excitations greater than 0.198354
*******************************************************************************
--------------------------
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 0.5988712040 16.2961144231
2 0.6452254130 17.5574766155
3 0.6484987076 17.6465474916
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.754783690199957
@@ 4 2 -108.708429481140442
@@ 4 3 -108.705156186574243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5782 %
Double Excitation Contribution (+/-): 0.1072 % / 92.3146 %
||T1||/||T2|| : 0.2863
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 | | -0.191200 |
| 3 2 | 1 1 | 17 | | -0.191200 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470414 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.435858 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.435858 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.470414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.055057
Printed all double excitations greater than 0.192273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3644 %
Double Excitation Contribution (+/-): 0.2755 % / 19.3602 %
||T1||/||T2|| : 2.0231
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 | | 0.628917 |
| 3 2 | 1 1 | 17 | | -0.628917 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.249169 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.141790 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.141790 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.249169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.179292
Printed all double excitations greater than 0.088624
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6037 %
Double Excitation Contribution (+/-): 0.2231 % / 2.1732 %
||T1||/||T2|| : 6.3821
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 | | 0.693976 |
| 3 2 | 1 1 | 17 | | 0.693976 |
+-----------------------------------------------------------------------------+
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.074579 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.074579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030960
*******************************************************************************
--------------------------
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 0.3113897169 8.4733452248
2 0.5067430670 13.7891802922
3 0.5880011898 16.0003262914
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.042265177281195
@@ 5 2 -108.846911827141398
@@ 5 3 -108.765653704359451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1738 %
Double Excitation Contribution : 3.8262 %
||T1||/||T2|| : 5.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.680758 |
| 7 3 | 1 1 | 73 | | 0.680758 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.039985 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.039985 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.053349 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045020 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053349 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196136
Printed all double excitations greater than 0.039121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3159 %
Double Excitation Contribution : 3.6841 %
||T1||/||T2|| : 5.1131
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 | | 0.207267 |
| 5 1 | 3 2 | 31 | | 0.252664 |
| 6 2 | 1 1 | 57 | | 0.629564 |
| 7 3 | 1 1 | 73 | | 0.629564 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047125 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1345 %
Double Excitation Contribution : 5.8655 %
||T1||/||T2|| : 4.0061
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 | | 0.948974 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.065461 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049405 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083991 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048437
*******************************************************************************
--------------------------
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 0.2029493042 5.5225314909
2 0.2511362893 6.8337660559
3 0.5651437729 15.3783443389
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.150705589985350
@@ 5 2 -109.102518604899899
@@ 5 3 -108.788511121230982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4048 %
Double Excitation Contribution (+/-): 0.1634 % / 0.4318 %
||T1||/||T2|| : 12.9231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.681785 |
| 7 3 | 1 1 | 73 | | 0.681785 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003453 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003561 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003453 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003561 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004403 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003444 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004403 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003444 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008739 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004566 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006043 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.003942 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003263 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004080 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003248 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004658 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003178 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003248 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003178 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004658 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004436 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006043 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009723 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005431 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003942 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006487 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005302 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003731 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003194 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005163 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008739 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004566 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003263 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004080 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003114 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003154 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003114 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003154 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003305 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004458 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004243 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006578 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003533 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004004 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006578 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004004 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009463 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003404 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004064 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004996 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009463 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004064 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004996 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004687 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003494 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004075 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003600 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003923 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008523 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003557 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005096 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003264 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003445 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003231 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010395 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003527 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009867 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006787 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009867 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006787 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006443 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003786 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003268 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004000 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003305 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004458 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004243 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009463 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004064 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004004 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003600 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003923 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006578 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003533 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004004 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004996 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009463 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003404 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004064 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004996 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004687 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003494 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004075 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006578 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009867 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006787 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003264 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005096 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003445 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006443 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003786 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003268 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003231 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010395 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003527 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009867 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006787 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008523 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003557 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004000 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003248 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003248 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004436 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009723 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005431 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005163 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006487 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005302 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003731 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.199404
Printed all double excitations greater than 0.003086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0998 % / 0.5576 %
||T1||/||T2|| : 12.2925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.685870 |
| 7 3 | 1 1 | 73 | | -0.685870 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003533 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003577 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003533 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003577 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004485 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004485 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008481 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004210 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008028 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013206 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007921 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007000 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003959 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009147 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003277 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006952 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003874 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004932 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004036 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003826 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004506 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004506 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008028 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003647 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013206 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003680 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007921 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009147 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003277 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006952 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004932 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004036 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003826 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007000 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008481 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004210 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003959 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003874 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003432 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004381 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004359 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006395 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003562 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003947 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009681 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003466 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004345 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005037 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004014 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004497 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003654 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004186 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004023 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003885 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008919 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003613 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005060 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003275 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003340 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003306 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003395 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005072 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003258 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010785 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003557 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009747 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006726 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003344 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003980 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003432 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004381 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004359 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004014 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004023 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003885 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006395 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003562 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003947 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009681 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003466 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004345 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005037 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004497 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003654 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004186 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003344 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.003275 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003306 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005060 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003340 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005072 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003395 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003258 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010785 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003557 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009747 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006726 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008919 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003613 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003980 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004506 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005139 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003629 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005439 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005677 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004137 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005786 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004174 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004506 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005139 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003629 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003554 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005439 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003647 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003680 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005677 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004137 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005786 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2492 %
Double Excitation Contribution (+/-): 0.3356 % / 1.4152 %
||T1||/||T2|| : 7.4911
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 | | 0.952324 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042209 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.198241
Printed all double excitations greater than 0.026464
*******************************************************************************
--------------------------
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 0.2927436903 7.9659610307
2 0.6209123125 16.8958834974
3 0.7568084337 20.5938050635
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.060911203895458
@@ 6 2 -108.732742581608278
@@ 6 3 -108.596846460424203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1590 %
Double Excitation Contribution : 5.8410 %
||T1||/||T2|| : 4.0150
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 | | 0.951044 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137085 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084772 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2400 %
Double Excitation Contribution : 4.7600 %
||T1||/||T2|| : 4.4731
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 | | 0.956825 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.055915 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.057694 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.045633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9890 %
Double Excitation Contribution : 8.0110 %
||T1||/||T2|| : 3.3886
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 | | -0.255981 |
| 6 1 | 2 2 | 18 | | 0.895294 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.121006 |
| 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.070308 |
| 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.087662 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.069466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191822
Printed all double excitations greater than 0.056608
*******************************************************************************
--------------------------
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 0.2468403318 6.7168671080
2 0.6040344014 16.4366121723
3 0.7430140725 20.2184414015
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.106814562321162
@@ 6 2 -108.749620492760116
@@ 6 3 -108.610640821606324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.2411 % / 1.0619 %
||T1||/||T2|| : 8.7031
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 | | 0.970287 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031035 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049312 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2400 % / 1.0523 %
||T1||/||T2|| : 8.7399
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 | | 0.946742 |
| 5 2 | 3 1 | 35 | | -0.270478 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.024755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3063 %
Double Excitation Contribution (+/-): 0.2941 % / 2.3996 %
||T1||/||T2|| : 6.0103
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 | | -0.442938 |
| 6 1 | 2 2 | 18 | | 0.834548 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.055155 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.044216 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066077 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.037296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032825
*******************************************************************************
--------------------------
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 0.2927436903 7.9659610307
2 0.6209123125 16.8958834974
3 0.7568084337 20.5938050635
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.060911203895444
@@ 7 2 -108.732742581608264
@@ 7 3 -108.596846460424203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1590 %
Double Excitation Contribution : 5.8410 %
||T1||/||T2|| : 4.0150
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 | | 0.951044 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.051780 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084772 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137085 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2400 %
Double Excitation Contribution : 4.7600 %
||T1||/||T2|| : 4.4731
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 | | 0.956825 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.055915 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.045633 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.057694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195182
Printed all double excitations greater than 0.043635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9890 %
Double Excitation Contribution : 8.0110 %
||T1||/||T2|| : 3.3886
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 | | -0.255981 |
| 7 1 | 2 2 | 18 | | 0.895294 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.070308 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.121006 |
| 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.087662 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.069466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.191822
Printed all double excitations greater than 0.056608
*******************************************************************************
--------------------------
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 0.2468403318 6.7168671080
2 0.6040344014 16.4366121723
3 0.7430140725 20.2184414015
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.106814562321162
@@ 7 2 -108.749620492760101
@@ 7 3 -108.610640821606339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6970 %
Double Excitation Contribution (+/-): 0.2411 % / 1.0619 %
||T1||/||T2|| : 8.7031
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 | | 0.970287 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026541 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049312 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198693
Printed all double excitations greater than 0.022830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7078 %
Double Excitation Contribution (+/-): 0.2400 % / 1.0523 %
||T1||/||T2|| : 8.7399
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 | | 0.946742 |
| 5 3 | 3 1 | 43 | | -0.270478 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.024755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022735
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3063 %
Double Excitation Contribution (+/-): 0.2941 % / 2.3996 %
||T1||/||T2|| : 6.0103
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 | | -0.442938 |
| 7 1 | 2 2 | 18 | | 0.834548 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.055155 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.044216 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.037296 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032825
*******************************************************************************
--------------------------
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 0.2929242358 7.9708739249
2 0.3113899334 8.4733511182
3 0.7859125198 21.3857675308
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.060730658347765
@@ 8 2 -109.042264960705296
@@ 8 3 -108.567742374386555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2973 %
Double Excitation Contribution : 2.7027 %
||T1||/||T2|| : 6.0000
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 | | 0.682560 |
| 7 2 | 1 1 | 17 | | -0.682560 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006652 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006652 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008718 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008718 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006613 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006613 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010309 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.007543 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021830 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014613 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013417 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011045 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008173 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009190 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008127 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.014715 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021177 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014353 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011045 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009933 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011727 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008425 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011747 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008201 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021830 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014613 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013417 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011045 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008173 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011727 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008425 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009190 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008127 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011747 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008201 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010309 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.007543 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.014715 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021177 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014353 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011045 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009933 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007075 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008538 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008672 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019117 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008522 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007969 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013083 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007969 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009856 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019117 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008522 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009856 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008422 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007435 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008588 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013083 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.006729 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.006729 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010228 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010228 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020100 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020100 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013670 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013670 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008541 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007075 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008538 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008672 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013083 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007969 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013083 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007969 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019117 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008522 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009856 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019117 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008522 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009856 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008422 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007435 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008588 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020100 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010228 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.006729 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.006729 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010228 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020100 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013670 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013670 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008541 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010309 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.007173 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011045 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009206 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.007764 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.011956 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008783 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014014 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008857 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007290 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.007543 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011045 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007447 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.007981 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011727 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009012 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007803 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008425 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.018520 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011457 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010309 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011045 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007447 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.018520 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.007173 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008857 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011457 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008783 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.007543 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011045 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009206 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.007981 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011727 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009012 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007803 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008425 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.007764 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.011956 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014014 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.006576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1739 %
Double Excitation Contribution : 3.8261 %
||T1||/||T2|| : 5.0136
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 | | 0.680756 |
| 7 2 | 1 1 | 17 | | 0.680756 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.053345 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045023 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.053345 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196137
Printed all double excitations greater than 0.039121
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1999 %
Double Excitation Contribution : 7.8001 %
||T1||/||T2|| : 3.4381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.663242 |
| 7 2 | 2 1 | 18 | | 0.663421 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.057654 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.070473 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.057639 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.070487 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.078832 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.064528 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.064514 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.078817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055857
*******************************************************************************
--------------------------
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 0.2511359056 6.8337556173
2 0.2857196970 7.7748284503
3 0.7809472932 21.2506568420
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.102518988513765
@@ 8 2 -109.067935197193137
@@ 8 3 -108.572707600989787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3426 %
Double Excitation Contribution (+/-): 0.0998 % / 0.5576 %
||T1||/||T2|| : 12.2925
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 | | 0.685867 |
| 7 2 | 1 1 | 17 | | 0.685867 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003533 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003578 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003533 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003578 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004485 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004485 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006196 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006674 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004997 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003250 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005429 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004129 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010313 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008217 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007134 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004388 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006196 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006674 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004997 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003250 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005429 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004129 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003555 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010313 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003647 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008217 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003679 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007134 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004388 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003432 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004382 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004359 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009681 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004345 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003946 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004028 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003882 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003562 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005037 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004014 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003466 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004496 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003653 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004188 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006394 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008918 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003612 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005060 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.003275 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003306 |
| 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003340 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005073 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003344 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003394 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003258 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010784 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003558 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004137 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009747 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006726 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003980 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003432 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004382 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004359 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003562 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006394 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003946 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004014 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003466 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009681 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004345 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005037 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004496 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003653 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004188 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004028 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003882 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009747 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.003275 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005060 |
| 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003340 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005073 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003306 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003394 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003258 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010784 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003558 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003344 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004137 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006726 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008918 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003612 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003980 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004506 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005140 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005109 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006500 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004147 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003524 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003630 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005677 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003349 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003958 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005786 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004508 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003874 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004174 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003607 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006414 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003260 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004506 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005140 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003679 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005677 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003349 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003607 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006414 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004147 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003260 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003630 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003958 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005786 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004508 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003874 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004174 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003555 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003647 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005109 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006500 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.003243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9545 %
Double Excitation Contribution (+/-): 0.1222 % / 0.9233 %
||T1||/||T2|| : 9.7289
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 | | -0.687953 |
| 7 2 | 1 1 | 17 | | 0.687953 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.026755 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022644 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.026755 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198952
Printed all double excitations greater than 0.020450
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9220 %
Double Excitation Contribution (+/-): 0.2274 % / 1.8506 %
||T1||/||T2|| : 6.8646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.677640 |
| 7 2 | 2 1 | 18 | | 0.677602 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.032712 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.032710 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.029301 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.029303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028831
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3536548941534079
Iter. 1: Coupled cluster CC3 energy : -109.3841227676273462
Iter. 2: Coupled cluster CC3 energy : -109.3799674154219588
Iter. 3: Coupled cluster CC3 energy : -109.3809252007768578
Iter. 4: Coupled cluster CC3 energy : -109.3810316920724972
Iter. 5: Coupled cluster CC3 energy : -109.3810572921210991
Iter. 6: Coupled cluster CC3 energy : -109.3810723266339693
Iter. 7: Coupled cluster CC3 energy : -109.3810784125805924
Iter. 8: Coupled cluster CC3 energy : -109.3810792119434865
Iter. 9: Coupled cluster CC3 energy : -109.3810794776520652
Iter. 10: Coupled cluster CC3 energy : -109.3810795216550957
Iter. 11: Coupled cluster CC3 energy : -109.3810795815739709
Iter. 12: Coupled cluster CC3 energy : -109.3810795837810304
CC3 energy converged to within 0.10D-07 is -109.381079583781
Final 2-norm of the CC vector function: 1.23095099D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.3536548942
Total CC3 energy: -109.3810795838
+--------------------------------------------+
! 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= 0.645828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5072168772 13.8020733240
2 0.5670552084 15.4303571434
3 0.6058504356 16.4860289770
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.873862706553766
@@ 1 2 -108.814024375404529
@@ 1 3 -108.775229148176308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7201 %
Double Excitation Contribution : 96.2799 %
||T1||/||T2|| : 0.1966
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 | | -0.112431 |
| 2 2 | 1 1 | 55 | | 0.099016 |
| 3 3 | 1 1 | 70 | | 0.099016 |
| 5 5 | 1 1 | 85 | | -0.039813 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349211 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349211 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.736245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.038575
Printed all double excitations greater than 0.196245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8533 %
Double Excitation Contribution : 10.1467 %
||T1||/||T2|| : 2.9758
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 | | 0.931636 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106605 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106605 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.189582
Printed all double excitations greater than 0.063708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1469 %
Double Excitation Contribution : 93.8531 %
||T1||/||T2|| : 0.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | 0.082801 |
| 2 2 | 1 1 | 55 | | 0.160775 |
| 3 3 | 1 1 | 70 | | -0.160775 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.583497 |
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.215941 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.583497 |
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.215941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.049586
Printed all double excitations greater than 0.193756
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= 0.605850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508353 13.832987
2 0.567226 15.434995
3 0.607509 16.531152
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= 0.607509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.508309 13.831799
2 0.567222 15.434904
3 0.607445 16.529428
Converged root to diff. 0.000063 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.773634255359013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7688 %
Double Excitation Contribution : 96.2312 %
||T1||/||T2|| : 0.1979
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 | | -0.113393 |
| 2 2 | 1 1 | 55 | | 0.099563 |
| 3 3 | 1 1 | 70 | | 0.099563 |
| 5 5 | 1 1 | 85 | | -0.040058 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349149 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349149 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.038827
Printed all double excitations greater than 0.196195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9260 %
Double Excitation Contribution : 10.0740 %
||T1||/||T2|| : 2.9877
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 | | 0.932078 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106304 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106304 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.085614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.189659
Printed all double excitations greater than 0.063479
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.0151 %
Double Excitation Contribution : 92.9849 %
||T1||/||T2|| : 0.2747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | 0.083082 |
| 2 2 | 1 1 | 55 | | 0.173407 |
| 3 3 | 1 1 | 70 | | -0.173407 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.579789 |
| 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.214986 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.579789 |
| 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.214986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9120
Printed all single excitations greater than 0.052972
Printed all double excitations greater than 0.192857
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= 0.567222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509422 13.862067
2 0.567389 15.439437
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= 0.567389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509417 13.861950
2 0.567389 15.439428
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.813691028424643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8185 %
Double Excitation Contribution : 96.1815 %
||T1||/||T2|| : 0.1993
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 | | -0.114416 |
| 2 2 | 1 1 | 55 | | 0.100093 |
| 3 3 | 1 1 | 70 | | 0.100093 |
| 5 5 | 1 1 | 85 | | -0.040309 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349102 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349102 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.735506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9052
Printed all single excitations greater than 0.039082
Printed all double excitations greater than 0.196144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9894 %
Double Excitation Contribution : 10.0106 %
||T1||/||T2|| : 2.9982
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 | | 0.932448 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.106016 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.106016 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.086187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.189726
Printed all double excitations greater than 0.063279
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510971 13.904234
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510933 13.903188
Converged root to diff. 0.000038 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.870146808201810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8884 %
Double Excitation Contribution : 96.1116 %
||T1||/||T2|| : 0.2011
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 | | -0.115677 |
| 2 2 | 1 1 | 55 | | 0.100903 |
| 3 3 | 1 1 | 70 | | 0.100903 |
| 5 5 | 1 1 | 85 | | -0.040719 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349053 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.349053 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.734977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.039438
Printed all double excitations greater than 0.196073
--------------------------
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= 0.667324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5340695827 14.5327726085
2 0.6219803018 16.9249449634
3 0.6592709800 17.9396759349
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.847010001124971
@@ 1 2 -108.759099281977186
@@ 1 3 -108.721808603794358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8949 %
Double Excitation Contribution (+/-): 0.4749 % / 1.6303 %
||T1||/||T2|| : 6.8193
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 | | 0.957845 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.052000 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.052000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197884
Printed all double excitations greater than 0.029018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8674 %
Double Excitation Contribution (+/-): 2.1264 % / 1.0062 %
||T1||/||T2|| : 5.5608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.674407 |
| 3 3 | 1 1 | 70 | | 0.674407 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121979 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035742 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196842
Printed all double excitations greater than 0.035398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4005 %
Double Excitation Contribution (+/-): 0.5235 % / 2.0760 %
||T1||/||T2|| : 6.1212
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 | | 0.876384 |
| 5 5 | 1 1 | 85 | | 0.417686 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040519 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042333 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042333 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045549 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197383
Printed all double excitations greater than 0.032246
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= 0.659271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534097 14.533524
2 0.622028 16.926244
3 0.659305 17.940599
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.721774679919221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8963 %
Double Excitation Contribution (+/-): 0.4745 % / 1.6292 %
||T1||/||T2|| : 6.8218
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 | | 0.957864 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051978 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8677 %
Double Excitation Contribution (+/-): 2.1262 % / 1.0061 %
||T1||/||T2|| : 5.5611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.674383 |
| 3 3 | 1 1 | 70 | | 0.674383 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.121968 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035740 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4023 %
Double Excitation Contribution (+/-): 0.5231 % / 2.0747 %
||T1||/||T2|| : 6.1233
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 | | 0.876394 |
| 5 5 | 1 1 | 85 | | 0.417678 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.040509 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.042319 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.042319 |
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.045529 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.045529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.197385
Printed all double excitations greater than 0.032235
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= 0.622028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534232 14.537204
2 0.622388 16.936036
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= 0.622388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534232 14.537203
2 0.622386 16.935982
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.758693678670426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9047 %
Double Excitation Contribution (+/-): 0.4726 % / 1.6227 %
||T1||/||T2|| : 6.8357
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 | | 0.957956 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051847 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197894
Printed all double excitations greater than 0.028950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9399 %
Double Excitation Contribution (+/-): 2.0607 % / 0.9994 %
||T1||/||T2|| : 5.6284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.674567 |
| 3 3 | 1 1 | 70 | | 0.674567 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.119587 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.035351 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.035351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034986
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534540 14.545563
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.534540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.534540 14.545561
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.846540027257177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9240 %
Double Excitation Contribution (+/-): 0.4685 % / 1.6076 %
||T1||/||T2|| : 6.8679
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 | | 0.958160 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051552 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197913
Printed all double excitations greater than 0.028817
*******************************************************************************
--------------------------
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= 0.637679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4506316593 12.2623112178
2 0.5704046981 15.5215013952
3 0.6006452363 16.3443882989
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.930447924504179
@@ 2 2 -108.810674885678736
@@ 2 3 -108.780434347478220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9899 %
Double Excitation Contribution : 39.0101 %
||T1||/||T2|| : 1.2504
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 | | 0.760617 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.205873 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.453270 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.268075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.156192
Printed all double excitations greater than 0.124916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4463 %
Double Excitation Contribution : 5.5537 %
||T1||/||T2|| : 4.1238
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 | | 0.961068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077939 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.057076 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9715 %
Double Excitation Contribution : 66.0285 %
||T1||/||T2|| : 0.7173
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 | | -0.243959 |
| 6 5 | 1 1 | 66 | | 0.510771 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.355530 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.267386 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.607432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.116570
Printed all double excitations greater than 0.162516
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= 0.600645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451115 12.275468
2 0.570796 15.532148
3 0.601823 16.376438
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= 0.601823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451099 12.275019
2 0.570785 15.531849
3 0.601794 16.375659
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.779285152436216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3407 %
Double Excitation Contribution : 38.6593 %
||T1||/||T2|| : 1.2596
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 | | 0.762850 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204997 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.451063 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.266315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.156641
Printed all double excitations greater than 0.124353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4688 %
Double Excitation Contribution : 5.5312 %
||T1||/||T2|| : 4.1327
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 | | 0.961185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077762 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056916 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1538 %
Double Excitation Contribution : 65.8462 %
||T1||/||T2|| : 0.7202
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 | | -0.254328 |
| 6 5 | 1 1 | 66 | | 0.507566 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.358957 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.263769 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.605314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.116883
Printed all double excitations greater than 0.162291
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= 0.570785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451491 12.285704
2 0.571101 15.540441
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= 0.571101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451487 12.285595
2 0.571098 15.540363
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.809981743833717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6307 %
Double Excitation Contribution : 38.3693 %
||T1||/||T2|| : 1.2674
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 | | 0.764692 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204296 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.449233 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.264809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.157010
Printed all double excitations greater than 0.123886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4822 %
Double Excitation Contribution : 5.5178 %
||T1||/||T2|| : 4.1380
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 | | 0.961253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077608 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056775 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.048358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046980
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452906 12.324188
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452890 12.323754
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.928189928265169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6689 %
Double Excitation Contribution : 37.3311 %
||T1||/||T2|| : 1.2957
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 | | 0.771254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.201752 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.442619 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.259432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.158327
Printed all double excitations greater than 0.122198
*******************************************************************************
--------------------------
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= 0.614097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913039303 10.6479215907
2 0.5162508189 14.0478993810
3 0.5532409499 15.0544520493
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.989775653465841
@@ 2 2 -108.864828764911309
@@ 2 3 -108.827838633847776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution (+/-): 0.2730 % / 4.1053 %
||T1||/||T2|| : 4.6733
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 | | 0.951708 |
| 6 5 | 2 1 | 67 | | 0.196574 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.128541 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048384 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.086629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1973 %
Double Excitation Contribution (+/-): 18.9148 % / 72.8879 %
||T1||/||T2|| : 0.2988
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 | | 0.096230 |
| 2 1 | 1 2 | 16 | | -0.239749 |
| 6 5 | 1 1 | 66 | | -0.074395 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.410857 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.563903 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.557810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.057262
Printed all double excitations greater than 0.191627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0371 %
Double Excitation Contribution (+/-): 0.4423 % / 1.5205 %
||T1||/||T2|| : 7.0672
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 | | 0.963036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028629 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.033242 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047552 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.037935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028020
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= 0.553241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391568 10.655099
2 0.518483 14.108637
3 0.553852 15.071078
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= 0.553852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391569 10.655127
2 0.518463 14.108086
3 0.553848 15.070959
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.827232005616935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6906 %
Double Excitation Contribution (+/-): 0.2723 % / 4.0371 %
||T1||/||T2|| : 4.7122
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 | | 0.952075 |
| 6 5 | 2 1 | 67 | | 0.196528 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.127183 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048240 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.085383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5108 %
Double Excitation Contribution (+/-): 18.6411 % / 72.8480 %
||T1||/||T2|| : 0.3050
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 | | 0.101076 |
| 2 1 | 1 2 | 16 | | -0.244384 |
| 6 5 | 1 1 | 66 | | -0.073544 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.407748 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562889 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.558989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.058347
Printed all double excitations greater than 0.191300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1293 %
Double Excitation Contribution (+/-): 0.4156 % / 1.4551 %
||T1||/||T2|| : 7.2427
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 | | 0.963182 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028502 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.029591 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043911 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027354
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= 0.518463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391715 10.659116
2 0.519713 14.142114
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= 0.519713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391717 10.659169
2 0.519673 14.141020
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.861406629956164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7274 %
Double Excitation Contribution (+/-): 0.2718 % / 4.0009 %
||T1||/||T2|| : 4.7334
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 | | 0.952271 |
| 6 5 | 2 1 | 67 | | 0.196500 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.126455 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048157 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6913 %
Double Excitation Contribution (+/-): 18.4813 % / 72.8274 %
||T1||/||T2|| : 0.3085
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 | | 0.103492 |
| 2 1 | 1 2 | 16 | | -0.247096 |
| 6 5 | 1 1 | 66 | | -0.073133 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.405922 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.562298 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.559657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.058962
Printed all double excitations greater than 0.191111
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392226 10.673003
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392226 10.673023
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.988853208671031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8504 %
Double Excitation Contribution (+/-): 0.2708 % / 3.8788 %
||T1||/||T2|| : 4.8061
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 | | 0.952928 |
| 6 5 | 2 1 | 67 | | 0.196416 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.123972 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047838 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.082486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040741
*******************************************************************************
--------------------------
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= 0.637679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4506316593 12.2623112178
2 0.5704046981 15.5215013952
3 0.6006452363 16.3443882989
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.930447924504179
@@ 3 2 -108.810674885678750
@@ 3 3 -108.780434347478220
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9899 %
Double Excitation Contribution : 39.0101 %
||T1||/||T2|| : 1.2504
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 | | 0.760617 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.453270 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.205873 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.268075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.156192
Printed all double excitations greater than 0.124916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4463 %
Double Excitation Contribution : 5.5537 %
||T1||/||T2|| : 4.1238
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 | | 0.961068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.057076 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077939 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052626 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194367
Printed all double excitations greater than 0.047133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9715 %
Double Excitation Contribution : 66.0285 %
||T1||/||T2|| : 0.7173
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 | | -0.243959 |
| 7 5 | 1 1 | 66 | | 0.510771 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.355530 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.607432 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.267386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.116570
Printed all double excitations greater than 0.162516
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= 0.600645
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451115 12.275468
2 0.570796 15.532148
3 0.601823 16.376438
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= 0.601823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451099 12.275019
2 0.570785 15.531849
3 0.601794 16.375659
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.779285152436231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.3407 %
Double Excitation Contribution : 38.6593 %
||T1||/||T2|| : 1.2596
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 | | 0.762850 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.451063 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204997 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.266315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.156641
Printed all double excitations greater than 0.124353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4688 %
Double Excitation Contribution : 5.5312 %
||T1||/||T2|| : 4.1327
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 | | 0.961185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056916 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077762 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052424 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047037
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1538 %
Double Excitation Contribution : 65.8462 %
||T1||/||T2|| : 0.7202
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 | | -0.254328 |
| 7 5 | 1 1 | 66 | | 0.507566 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.358957 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.605314 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.263769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.116883
Printed all double excitations greater than 0.162291
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= 0.570785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451491 12.285704
2 0.571101 15.540441
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= 0.571101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.451487 12.285595
2 0.571098 15.540363
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.809981743833745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6307 %
Double Excitation Contribution : 38.3693 %
||T1||/||T2|| : 1.2674
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 | | 0.764692 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.449233 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204296 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.264809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.157010
Printed all double excitations greater than 0.123886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4822 %
Double Excitation Contribution : 5.5178 %
||T1||/||T2|| : 4.1380
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 | | 0.961253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056775 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077608 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052271 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.048358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046980
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.451487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452906 12.324188
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.452906
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.452890 12.323754
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.928189928265169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6689 %
Double Excitation Contribution : 37.3311 %
||T1||/||T2|| : 1.2957
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 | | 0.771254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.442619 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.201752 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.259432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.158327
Printed all double excitations greater than 0.122198
*******************************************************************************
--------------------------
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= 0.614097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3913039303 10.6479215907
2 0.5162508189 14.0478993810
3 0.5532409499 15.0544520493
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.989775653465855
@@ 3 2 -108.864828764911309
@@ 3 3 -108.827838633847804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6217 %
Double Excitation Contribution (+/-): 0.2730 % / 4.1053 %
||T1||/||T2|| : 4.6733
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 | | 0.951708 |
| 7 5 | 2 1 | 67 | | 0.196574 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048384 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.128541 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.086629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1973 %
Double Excitation Contribution (+/-): 18.9148 % / 72.8879 %
||T1||/||T2|| : 0.2988
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 | | 0.096230 |
| 3 1 | 1 2 | 16 | | -0.239749 |
| 7 5 | 1 1 | 66 | | -0.074395 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.563903 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.410857 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.557810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.057262
Printed all double excitations greater than 0.191627
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0371 %
Double Excitation Contribution (+/-): 0.4423 % / 1.5205 %
||T1||/||T2|| : 7.0672
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 | | 0.963036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028629 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047552 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.033242 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.037935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028020
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= 0.553241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391568 10.655099
2 0.518483 14.108637
3 0.553852 15.071078
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= 0.553852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391569 10.655127
2 0.518463 14.108086
3 0.553848 15.070959
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.827232005616963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6906 %
Double Excitation Contribution (+/-): 0.2723 % / 4.0371 %
||T1||/||T2|| : 4.7122
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 | | 0.952075 |
| 7 5 | 2 1 | 67 | | 0.196528 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048240 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.127183 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.085383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195643
Printed all double excitations greater than 0.041518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.5108 %
Double Excitation Contribution (+/-): 18.6411 % / 72.8480 %
||T1||/||T2|| : 0.3050
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 | | 0.101076 |
| 3 1 | 1 2 | 16 | | -0.244384 |
| 7 5 | 1 1 | 66 | | -0.073544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562889 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.407748 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.558989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.058347
Printed all double excitations greater than 0.191300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1293 %
Double Excitation Contribution (+/-): 0.4156 % / 1.4551 %
||T1||/||T2|| : 7.2427
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 | | 0.963182 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028502 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.027766 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043911 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.029591 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.036860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027354
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= 0.518463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391715 10.659116
2 0.519713 14.142114
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= 0.519713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391717 10.659169
2 0.519673 14.141020
Converged root to diff. 0.000040 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.861406629956164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7274 %
Double Excitation Contribution (+/-): 0.2718 % / 4.0009 %
||T1||/||T2|| : 4.7334
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 | | 0.952271 |
| 7 5 | 2 1 | 67 | | 0.196500 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048157 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.126455 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.084725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6913 %
Double Excitation Contribution (+/-): 18.4813 % / 72.8274 %
||T1||/||T2|| : 0.3085
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 | | 0.103492 |
| 3 1 | 1 2 | 16 | | -0.247096 |
| 7 5 | 1 1 | 66 | | -0.073133 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.562298 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.405922 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.559657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.058962
Printed all double excitations greater than 0.191111
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392226 10.673003
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392226
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392226 10.673023
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.988853208671031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8504 %
Double Excitation Contribution (+/-): 0.2708 % / 3.8788 %
||T1||/||T2|| : 4.8061
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 | | 0.952928 |
| 7 5 | 2 1 | 67 | | 0.196416 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047838 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.123972 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.082486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.195806
Printed all double excitations greater than 0.040741
*******************************************************************************
--------------------------
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= 0.728722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6021863412 16.3863238976
2 0.6227376869 16.9455544600
3 0.6334371522 17.2367017202
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.778893242535588
@@ 4 2 -108.758341896892219
@@ 4 3 -108.747642431623603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5824 %
Double Excitation Contribution : 97.4176 %
||T1||/||T2|| : 0.1628
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 | | 0.101734 |
| 3 2 | 1 1 | 17 | | 0.101734 |
| 4 1 | 1 2 | 9 | | 0.060876 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.199484 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.876230 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209139 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.209168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.032140
Printed all double excitations greater than 0.197401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.5369 %
Double Excitation Contribution : 37.4631 %
||T1||/||T2|| : 1.2920
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 | | 0.553899 |
| 3 2 | 1 1 | 17 | | 0.553899 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.187989 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.335148 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.335167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.158161
Printed all double excitations greater than 0.122414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9246 %
Double Excitation Contribution : 26.0754 %
||T1||/||T2|| : 1.6838
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 | | 0.603233 |
| 3 2 | 1 1 | 17 | | -0.603233 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.217685 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.217686 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.217686 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.217685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.171959
Printed all double excitations greater than 0.102128
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= 0.633437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606373 16.500242
2 0.624066 16.981694
3 0.634668 17.270201
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= 0.634668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606321 16.498835
2 0.624050 16.981259
3 0.634654 17.269805
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.746425916422567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5564 %
Double Excitation Contribution : 96.4436 %
||T1||/||T2|| : 0.1920
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 | | 0.122638 |
| 3 2 | 1 1 | 17 | | 0.122638 |
| 4 1 | 1 2 | 9 | | 0.061889 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201446 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.869485 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.209936 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.037717
Printed all double excitations greater than 0.196411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6662 %
Double Excitation Contribution : 37.3338 %
||T1||/||T2|| : 1.2956
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 | | 0.554552 |
| 3 2 | 1 1 | 17 | | 0.554552 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.219743 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325907 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.326004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.158324
Printed all double excitations greater than 0.122203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1121 %
Double Excitation Contribution : 24.8879 %
||T1||/||T2|| : 1.7372
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 | | 0.608130 |
| 3 2 | 1 1 | 17 | | -0.608130 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.211337 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.211339 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.211339 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.211338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.173334
Printed all double excitations greater than 0.099776
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= 0.624050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606765 16.510920
2 0.624196 16.985231
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= 0.624196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.606759 16.510755
2 0.624194 16.985180
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.756885694067947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6893 %
Double Excitation Contribution : 96.3107 %
||T1||/||T2|| : 0.1957
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 | | 0.125236 |
| 3 2 | 1 1 | 17 | | 0.125235 |
| 4 1 | 1 2 | 9 | | 0.061968 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201413 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.868469 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210354 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.038415
Printed all double excitations greater than 0.196276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 62.6258 %
Double Excitation Contribution : 37.3742 %
||T1||/||T2|| : 1.2945
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 | | 0.554381 |
| 3 2 | 1 1 | 17 | | 0.554381 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.223555 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.325211 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.325389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.158273
Printed all double excitations greater than 0.122269
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607475 16.530233
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607446 16.529433
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.773634072320618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9147 %
Double Excitation Contribution : 96.0853 %
||T1||/||T2|| : 0.2018
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 | | 0.129519 |
| 3 2 | 1 1 | 17 | | 0.129519 |
| 4 1 | 1 2 | 9 | | 0.062133 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.201717 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.867077 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.210071 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.210352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.039571
Printed all double excitations greater than 0.196046
*******************************************************************************
--------------------------
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= 0.648499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5107582448 13.8984388381
2 0.5598515420 15.2343354111
3 0.5873952681 15.9838383225
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.870321338964814
@@ 4 2 -108.821228041736788
@@ 4 3 -108.793684315712156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3436 %
Double Excitation Contribution (+/-): 0.0854 % / 98.5710 %
||T1||/||T2|| : 0.1167
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 | | -0.078088 |
| 3 2 | 1 1 | 17 | | -0.078088 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.480077 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458231 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458231 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.480077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.023183
Printed all double excitations greater than 0.198652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.8268 %
Double Excitation Contribution (+/-): 0.2748 % / 93.8984 %
||T1||/||T2|| : 0.2487
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 | | -0.166661 |
| 3 2 | 1 1 | 17 | | 0.166661 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.314637 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.441636 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424294 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424294 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.441636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.048277
Printed all double excitations greater than 0.194086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2684 %
Double Excitation Contribution (+/-): 0.6511 % / 94.0805 %
||T1||/||T2|| : 0.2358
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 | | -0.158362 |
| 3 2 | 1 1 | 17 | | 0.158362 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.259254 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.804316 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.235050 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.235050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.045906
Printed all double excitations greater than 0.194660
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= 0.587395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512437 13.944110
2 0.562017 15.293252
3 0.589686 16.046163
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= 0.589686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512375 13.942441
2 0.561940 15.291167
3 0.589604 16.043935
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.791475798305768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3686 %
Double Excitation Contribution (+/-): 0.0854 % / 98.5460 %
||T1||/||T2|| : 0.1178
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 | | -0.078858 |
| 3 2 | 1 1 | 17 | | -0.078858 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479978 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.458073 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.458073 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.023397
Printed all double excitations greater than 0.198627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1635 %
Double Excitation Contribution (+/-): 0.2712 % / 93.5653 %
||T1||/||T2|| : 0.2563
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 | | -0.171461 |
| 3 2 | 1 1 | 17 | | 0.171461 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.299922 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.444707 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424390 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424390 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.444707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.049653
Printed all double excitations greater than 0.193739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4009 %
Double Excitation Contribution (+/-): 0.6566 % / 93.9425 %
||T1||/||T2|| : 0.2389
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 | | -0.160463 |
| 3 2 | 1 1 | 17 | | 0.160463 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.260200 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.809900 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.227314 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.227314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.046480
Printed all double excitations greater than 0.194524
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= 0.561940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513116 13.962608
2 0.562884 15.316844
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= 0.562884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.513092 13.961931
2 0.562854 15.316032
Converged root to diff. 0.000030 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.818225755120793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3788 %
Double Excitation Contribution (+/-): 0.0854 % / 98.5357 %
||T1||/||T2|| : 0.1182
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 | | -0.079170 |
| 3 2 | 1 1 | 17 | | -0.079170 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479949 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457998 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457998 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.023485
Printed all double excitations greater than 0.198616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3139 %
Double Excitation Contribution (+/-): 0.2696 % / 93.4164 %
||T1||/||T2|| : 0.2596
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 | | -0.173562 |
| 3 2 | 1 1 | 17 | | 0.173562 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.293307 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.446023 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.424414 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.424414 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.446023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.050255
Printed all double excitations greater than 0.193583
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514394 13.997370
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.514361 13.996463
Converged root to diff. 0.000033 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.866719019902234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4011 %
Double Excitation Contribution (+/-): 0.0854 % / 98.5134 %
||T1||/||T2|| : 0.1192
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 | | -0.079848 |
| 3 2 | 1 1 | 17 | | -0.079848 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.479885 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.457858 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.457858 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.479885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.023674
Printed all double excitations greater than 0.198594
*******************************************************************************
--------------------------
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= 0.588001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3021209617 8.2211295670
2 0.4660454155 12.6817408598
3 0.5797849313 15.7767505240
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.078958622069891
@@ 5 2 -108.915034168304359
@@ 5 3 -108.801294652508332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7932 %
Double Excitation Contribution : 4.2068 %
||T1||/||T2|| : 4.7719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.681060 |
| 7 3 | 1 1 | 73 | | 0.681060 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065598 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050628 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065598 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0317 %
Double Excitation Contribution : 3.9683 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 2 | 31 | | 0.215538 |
| 6 2 | 1 1 | 57 | | 0.647899 |
| 7 3 | 1 1 | 73 | | 0.647899 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047418 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052549 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047418 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3530 %
Double Excitation Contribution : 7.6470 %
||T1||/||T2|| : 3.4752
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 | | 0.940125 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078064 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057489 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097694 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097694 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056976 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.192201
Printed all double excitations greater than 0.055306
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= 0.579785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302208 8.223505
2 0.466272 12.687908
3 0.579817 15.777611
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.801263019474746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7944 %
Double Excitation Contribution : 4.2056 %
||T1||/||T2|| : 4.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.681061 |
| 7 3 | 1 1 | 73 | | 0.681061 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065559 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050610 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065559 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0322 %
Double Excitation Contribution : 3.9678 %
||T1||/||T2|| : 4.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 2 | 31 | | 0.215671 |
| 6 2 | 1 1 | 57 | | 0.647837 |
| 7 3 | 1 1 | 73 | | 0.647837 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047388 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052541 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047388 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3588 %
Double Excitation Contribution : 7.6412 %
||T1||/||T2|| : 3.4766
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 | | 0.940161 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.078016 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.057458 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.097649 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.097649 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056960 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.192207
Printed all double excitations greater than 0.055286
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= 0.466272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303348 8.254517
2 0.469160 12.766503
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= 0.469160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303322 8.253801
2 0.469097 12.764767
Converged root to diff. 0.000064 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.911983011263473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8132 %
Double Excitation Contribution : 4.1868 %
||T1||/||T2|| : 4.7838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.681063 |
| 7 3 | 1 1 | 73 | | 0.681063 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064889 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050402 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064889 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195768
Printed all double excitations greater than 0.040923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0318 %
Double Excitation Contribution : 3.9682 %
||T1||/||T2|| : 4.9194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 3 2 | 31 | | 0.217557 |
| 6 2 | 1 1 | 57 | | 0.646901 |
| 7 3 | 1 1 | 73 | | 0.646901 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046936 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052397 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.046936 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.052397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039841
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304796 8.293908
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304784 8.293590
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.076295751650193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8373 %
Double Excitation Contribution : 4.1627 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.681070 |
| 7 3 | 1 1 | 73 | | 0.681070 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.064058 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.050135 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.064058 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.050135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
*******************************************************************************
--------------------------
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= 0.565144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035467899 5.5387899037
2 0.2477891446 6.7426856157
3 0.5571682020 15.1613180136
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.177532793915972
@@ 5 2 -109.133290439220502
@@ 5 3 -108.823911381803669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1701 % / 0.5021 %
||T1||/||T2|| : 12.1565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683456 |
| 7 3 | 1 1 | 73 | | 0.683456 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009789 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004004 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009789 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004004 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2835 %
Double Excitation Contribution (+/-): 0.1158 % / 0.6007 %
||T1||/||T2|| : 11.7714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.687412 |
| 7 3 | 1 1 | 73 | | -0.687412 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004619 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004619 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010572 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005105 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012479 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006474 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006462 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004889 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009540 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007136 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004127 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005095 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003818 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004139 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005586 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004321 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012479 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004733 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006474 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009540 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007136 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005095 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003818 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004139 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006462 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010572 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005105 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004889 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004127 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007008 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003977 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010378 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004804 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004047 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004574 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004471 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010049 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003997 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003513 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004027 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004321 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012098 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003963 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010475 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003439 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004574 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004471 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007008 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003977 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010378 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004804 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004047 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003439 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003513 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004027 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004321 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012098 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003963 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010475 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010049 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003997 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005546 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004057 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006210 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005767 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004501 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006262 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005546 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004057 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005586 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006210 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004321 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004733 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005767 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004501 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006262 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5689 %
Double Excitation Contribution (+/-): 0.4396 % / 1.9915 %
||T1||/||T2|| : 6.3351
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 | | 0.948192 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048532 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048532 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033021 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031193 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033021 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031184
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= 0.557168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203578 5.539640
2 0.247852 6.744394
3 0.557193 15.162005
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.823886130753394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3279 %
Double Excitation Contribution (+/-): 0.1701 % / 0.5021 %
||T1||/||T2|| : 12.1566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683455 |
| 7 3 | 1 1 | 73 | | 0.683455 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003504 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003493 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003504 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003493 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004623 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003474 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004623 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003474 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010879 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005446 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008205 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004915 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004100 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004349 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003395 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003318 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005274 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004066 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003395 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004066 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003318 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005274 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008205 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009363 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004530 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004915 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006918 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005604 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003930 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003411 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004842 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010879 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005446 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004100 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003406 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004726 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004361 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007262 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003743 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007262 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010243 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003608 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004220 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005169 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010243 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004220 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005169 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005289 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003931 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004212 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004147 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004626 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009788 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004003 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005268 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003369 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003473 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003852 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003774 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011745 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003953 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010613 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006999 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010613 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006999 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006784 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003876 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003443 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004210 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003406 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004726 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004361 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010243 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004220 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004147 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004626 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007262 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003743 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005169 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003608 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004220 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005169 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005289 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003931 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004212 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007262 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010613 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006999 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003369 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005268 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003473 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006784 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003876 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003443 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003852 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003774 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011745 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003953 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010613 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006999 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009788 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004003 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004210 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003395 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003395 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009363 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004530 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004842 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006918 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005604 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003930 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003279
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2837 %
Double Excitation Contribution (+/-): 0.1157 % / 0.6005 %
||T1||/||T2|| : 11.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.687410 |
| 7 3 | 1 1 | 73 | | -0.687410 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003436 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003463 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003436 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003463 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004618 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003451 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004618 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003451 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010566 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005104 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005753 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012483 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006476 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006463 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004884 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009537 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007135 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004125 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005094 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004207 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003817 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004138 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005050 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005050 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005584 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005753 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004318 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012483 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004731 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006476 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009537 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007135 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005094 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004207 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003817 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004138 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006463 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010566 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005104 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004884 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004125 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003512 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004571 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004445 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007006 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003737 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010375 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003639 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004466 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005203 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004167 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004802 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004045 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004288 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004579 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004469 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010045 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003996 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005169 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003512 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004022 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005301 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004314 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.012091 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003962 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010471 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006929 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003438 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004205 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003512 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004571 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004445 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004167 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004579 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004469 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007006 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003737 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010375 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003639 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004466 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005203 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004802 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004045 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004288 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003438 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003512 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005169 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005301 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004022 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004314 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.012091 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003962 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010471 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006929 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.010045 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003996 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004205 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004878 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005545 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004055 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006206 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005766 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004500 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006260 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004322 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004878 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005545 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004055 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005584 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006206 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004318 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004731 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005766 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004500 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006260 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5706 %
Double Excitation Contribution (+/-): 0.4393 % / 1.9902 %
||T1||/||T2|| : 6.3373
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 | | 0.948215 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048510 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048510 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.033014 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.031184 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.033014 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.031184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197556
Printed all double excitations greater than 0.031173
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= 0.247852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204829 5.573669
2 0.249857 6.798942
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= 0.249857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204823 5.573504
2 0.249846 6.798659
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.131233460216365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3341 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4968 %
||T1||/||T2|| : 12.2139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683276 |
| 7 3 | 1 1 | 73 | | 0.683276 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003513 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003505 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003513 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003505 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004612 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003475 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004612 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003475 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010740 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005389 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008064 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004854 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004016 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004321 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003388 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003267 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005207 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003943 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003388 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003943 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003267 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005207 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008064 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009381 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004580 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004854 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006838 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005564 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003907 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003393 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004874 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010740 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005389 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004016 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004321 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003402 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004713 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007208 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003731 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007208 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010191 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003594 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004213 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005161 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010191 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004213 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005161 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005246 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003894 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004200 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004105 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004559 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009667 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003965 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005264 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003366 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003793 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003668 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011636 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003924 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010563 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006989 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010563 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006989 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006755 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003872 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003436 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004198 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003402 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004713 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010191 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004213 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004105 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004559 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007208 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003731 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005161 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010191 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003594 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004213 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005161 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005246 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003894 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004200 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007208 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010563 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006989 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003366 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005264 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006755 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003872 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003436 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003793 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003668 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011636 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003924 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010563 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006989 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009667 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003965 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004198 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003388 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003388 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009381 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004580 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004874 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006838 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005564 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003907 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1143 % / 0.5974 %
||T1||/||T2|| : 11.8111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.687256 |
| 7 3 | 1 1 | 73 | | -0.687256 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003449 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003475 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003449 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003475 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004616 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004616 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010428 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005044 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005921 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.012602 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006612 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006542 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004797 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009471 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007114 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004091 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.005078 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004195 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004117 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004986 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004986 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005438 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005921 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004267 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.012602 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004654 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006612 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009471 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007114 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.005078 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004195 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004117 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006542 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010428 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005044 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004797 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004091 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003509 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004561 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004444 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006947 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003729 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003976 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010321 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003629 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004461 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005195 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004161 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004773 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004010 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004279 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004537 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004417 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009946 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003966 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005170 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003499 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003967 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005291 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004194 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011997 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003936 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010412 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006917 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003430 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004190 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003509 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004561 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004444 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004161 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004537 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006947 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003729 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003976 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010321 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003629 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004461 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005195 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004773 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004010 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004279 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003430 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003499 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005170 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005291 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003967 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004194 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011997 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003936 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010412 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006917 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009946 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003966 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004190 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004855 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005518 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004023 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.006137 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005760 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004473 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006228 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004314 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004855 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005518 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004023 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005438 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.006137 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004267 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004654 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005760 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004473 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006228 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003375
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204988 5.578001
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204987 5.577988
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.176092297611262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3350 %
Double Excitation Contribution (+/-): 0.1689 % / 0.4961 %
||T1||/||T2|| : 12.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683265 |
| 7 3 | 1 1 | 73 | | 0.683265 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003512 |
| 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003506 |
| 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | 0.003512 |
| 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003506 |
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004611 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003473 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004611 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003473 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010720 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005381 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008045 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004845 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004010 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004316 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003386 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005198 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003931 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003386 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003931 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005198 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008045 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009382 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004584 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004845 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006823 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005556 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003902 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003389 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004878 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010720 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005381 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004010 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004316 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003401 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004710 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004358 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007202 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003730 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004051 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007202 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004051 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010183 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003593 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004212 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005160 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010183 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004212 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005160 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005240 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003890 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004198 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004099 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004552 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009655 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003961 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005263 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.003365 |
| 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003477 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.003788 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003658 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011626 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003920 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010557 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006988 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010557 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006988 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006748 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003870 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003434 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004196 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003401 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004710 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004358 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010183 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004212 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004051 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004099 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004552 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007202 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003730 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004051 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005160 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010183 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003593 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004212 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005160 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005240 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003890 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007202 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010557 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006988 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.003365 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005263 |
| 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003477 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006748 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003870 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003434 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.003788 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003658 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011626 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003920 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010557 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006988 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009655 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004196 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003386 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003386 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009382 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004584 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004878 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006823 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005556 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003902 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
*******************************************************************************
--------------------------
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= 0.756808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878361242 7.8324193660
2 0.6031387021 16.4122389543
3 0.7277135995 19.8020943515
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.093243459548461
@@ 6 2 -108.777940881696992
@@ 6 3 -108.653365984257277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3565 %
Double Excitation Contribution : 7.6435 %
||T1||/||T2|| : 3.4761
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 | | 0.942657 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161669 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101702 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6137 %
Double Excitation Contribution : 6.3863 %
||T1||/||T2|| : 3.8286
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 | | 0.948940 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.065204 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064329 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053802 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064769 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052956 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193508
Printed all double excitations greater than 0.050542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4384 %
Double Excitation Contribution : 63.5616 %
||T1||/||T2|| : 0.7571
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 | | -0.294363 |
| 6 1 | 1 1 | 1 | | -0.451309 |
| 6 1 | 2 2 | 18 | | 0.178385 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.569820 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183765 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.120728
Printed all double excitations greater than 0.159451
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= 0.727714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287969 7.836032
2 0.603468 16.421202
3 0.728621 19.826793
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= 0.728621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287965 7.835935
2 0.603459 16.420955
3 0.728592 19.825996
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.652487608869734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3802 %
Double Excitation Contribution : 7.6198 %
||T1||/||T2|| : 3.4819
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 | | 0.942778 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161363 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101492 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192229
Printed all double excitations greater than 0.055208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6324 %
Double Excitation Contribution : 6.3676 %
||T1||/||T2|| : 3.8346
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 | | 0.949037 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064929 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.064285 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053652 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064689 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052781 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.057531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193528
Printed all double excitations greater than 0.050468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9769 %
Double Excitation Contribution : 63.0231 %
||T1||/||T2|| : 0.7660
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 | | -0.298237 |
| 6 1 | 1 1 | 1 | | -0.451512 |
| 6 1 | 2 2 | 18 | | 0.187916 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.567492 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.183012 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.429814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.121617
Printed all double excitations greater than 0.158774
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= 0.603459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288512 7.850813
2 0.604777 16.456818
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= 0.604777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288507 7.850679
2 0.604765 16.456498
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.776314393713619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4758 %
Double Excitation Contribution : 7.5242 %
||T1||/||T2|| : 3.5058
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 | | 0.943263 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160134 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100605 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7129 %
Double Excitation Contribution : 6.2871 %
||T1||/||T2|| : 3.8608
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 | | 0.949433 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.063765 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.063995 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053081 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064388 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052008 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.056982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193611
Printed all double excitations greater than 0.050148
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289753 7.884576
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289749 7.884471
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.091330595024047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6735 %
Double Excitation Contribution : 7.3265 %
||T1||/||T2|| : 3.5566
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 | | 0.944259 |
+-----------------------------------------------------------------------------+
| 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157584 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054135
*******************************************************************************
--------------------------
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= 0.743014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424767448 6.5981278653
2 0.5880962917 16.0029141460
3 0.6824855975 18.5713778107
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.138602838961006
@@ 6 2 -108.792983292078560
@@ 6 3 -108.698593986304431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.3053 % / 1.3391 %
||T1||/||T2|| : 7.7338
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 | | 0.969507 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033568 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.059114 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031504 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1707 %
Double Excitation Contribution (+/-): 0.3253 % / 1.5039 %
||T1||/||T2|| : 7.3257
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 | | 0.948992 |
| 5 2 | 3 1 | 35 | | -0.258234 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.040420 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028022 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028846 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8403 %
Double Excitation Contribution (+/-): 14.6000 % / 66.5598 %
||T1||/||T2|| : 0.4818
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 | | 0.304073 |
| 6 1 | 1 1 | 1 | | -0.256120 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.498220 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358055 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.563171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.086811
Printed all double excitations greater than 0.180177
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= 0.682486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242769 6.606074
2 0.588735 16.020286
3 0.684731 18.632485
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= 0.684731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242763 6.605915
2 0.588717 16.019816
3 0.684662 18.630595
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.696417786869048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3636 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3326 %
||T1||/||T2|| : 7.7530
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 | | 0.969536 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033515 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058912 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031389 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1855 %
Double Excitation Contribution (+/-): 0.3232 % / 1.4913 %
||T1||/||T2|| : 7.3561
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 | | 0.948964 |
| 5 2 | 3 1 | 35 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039942 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027813 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028687 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5145 %
Double Excitation Contribution (+/-): 14.3463 % / 66.1393 %
||T1||/||T2|| : 0.4924
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 | | 0.311482 |
| 6 1 | 1 1 | 1 | | -0.259587 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.495237 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.354744 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.562100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.088350
Printed all double excitations greater than 0.179427
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= 0.588717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243200 6.617813
2 0.589654 16.045310
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= 0.589654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243198 6.617751
2 0.589648 16.045133
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.791431789782294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3759 %
Double Excitation Contribution (+/-): 0.3017 % / 1.3224 %
||T1||/||T2|| : 7.7829
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 | | 0.969581 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033435 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058580 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031206 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2078 %
Double Excitation Contribution (+/-): 0.3201 % / 1.4721 %
||T1||/||T2|| : 7.4025
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 | | 0.948934 |
| 5 2 | 3 1 | 35 | | -0.258825 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.039249 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.027530 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028458 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.031216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026775
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244593 6.655720
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244591 6.655649
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.136488971838375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4141 %
Double Excitation Contribution (+/-): 0.2949 % / 1.2910 %
||T1||/||T2|| : 7.8776
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 | | 0.969728 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033155 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057569 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030647 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025186
*******************************************************************************
--------------------------
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= 0.756808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2878361242 7.8324193660
2 0.6031387021 16.4122389543
3 0.7277135995 19.8020943515
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.093243459548461
@@ 7 2 -108.777940881697006
@@ 7 3 -108.653365984257292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3565 %
Double Excitation Contribution : 7.6435 %
||T1||/||T2|| : 3.4761
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 | | 0.942657 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059214 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101702 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161669 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192205
Printed all double excitations greater than 0.055294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6137 %
Double Excitation Contribution : 6.3863 %
||T1||/||T2|| : 3.8286
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 | | 0.948940 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064329 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.065204 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052956 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053802 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057674 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193508
Printed all double excitations greater than 0.050542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4384 %
Double Excitation Contribution : 63.5616 %
||T1||/||T2|| : 0.7571
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 | | -0.294363 |
| 7 1 | 1 1 | 1 | | -0.451309 |
| 7 1 | 2 2 | 18 | | 0.178385 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183765 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.569820 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.120728
Printed all double excitations greater than 0.159451
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= 0.727714
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287969 7.836032
2 0.603468 16.421202
3 0.728621 19.826793
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= 0.728621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287965 7.835935
2 0.603459 16.420955
3 0.728592 19.825996
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.652487608869734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3802 %
Double Excitation Contribution : 7.6198 %
||T1||/||T2|| : 3.4819
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 | | 0.942778 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.059137 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101492 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161363 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192229
Printed all double excitations greater than 0.055208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6324 %
Double Excitation Contribution : 6.3676 %
||T1||/||T2|| : 3.8346
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 | | 0.949037 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.064285 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064929 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052781 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053652 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.057531 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.193528
Printed all double excitations greater than 0.050468
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9769 %
Double Excitation Contribution : 63.0231 %
||T1||/||T2|| : 0.7660
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 | | -0.298237 |
| 7 1 | 1 1 | 1 | | -0.451512 |
| 7 1 | 2 2 | 18 | | 0.187916 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.183012 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.567492 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.429814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9319
Printed all single excitations greater than 0.121617
Printed all double excitations greater than 0.158774
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= 0.603459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288512 7.850813
2 0.604777 16.456818
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= 0.604777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288507 7.850679
2 0.604765 16.456498
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.776314393713633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4758 %
Double Excitation Contribution : 7.5242 %
||T1||/||T2|| : 3.5058
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 | | 0.943263 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058841 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100605 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160134 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7129 %
Double Excitation Contribution : 6.2871 %
||T1||/||T2|| : 3.8608
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 | | 0.949433 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.063995 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.063765 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052008 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053081 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.056982 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.193611
Printed all double excitations greater than 0.050148
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.288507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289753 7.884576
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289749 7.884471
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.091330595024047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6735 %
Double Excitation Contribution : 7.3265 %
||T1||/||T2|| : 3.5566
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 | | 0.944259 |
+-----------------------------------------------------------------------------+
| 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.058185 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157584 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054135
*******************************************************************************
--------------------------
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= 0.743014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2424767448 6.5981278653
2 0.5880962917 16.0029141460
3 0.6824855975 18.5713778107
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.138602838961006
@@ 7 2 -108.792983292078574
@@ 7 3 -108.698593986304431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3556 %
Double Excitation Contribution (+/-): 0.3053 % / 1.3391 %
||T1||/||T2|| : 7.7338
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 | | 0.969507 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031504 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.059114 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033568 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1707 %
Double Excitation Contribution (+/-): 0.3253 % / 1.5039 %
||T1||/||T2|| : 7.3257
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 | | 0.948992 |
| 5 3 | 3 1 | 43 | | -0.258234 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.040420 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028022 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028846 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198162
Printed all double excitations greater than 0.027050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8403 %
Double Excitation Contribution (+/-): 14.6000 % / 66.5598 %
||T1||/||T2|| : 0.4818
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 | | 0.304073 |
| 7 1 | 1 1 | 1 | | -0.256120 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358055 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.498220 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.563171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.086811
Printed all double excitations greater than 0.180177
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= 0.682486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242769 6.606074
2 0.588735 16.020286
3 0.684731 18.632485
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= 0.684731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242763 6.605915
2 0.588717 16.019816
3 0.684662 18.630595
Converged root to diff. 0.000069 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.696417786869048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3636 %
Double Excitation Contribution (+/-): 0.3038 % / 1.3326 %
||T1||/||T2|| : 7.7530
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 | | 0.969536 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031389 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058912 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033515 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1855 %
Double Excitation Contribution (+/-): 0.3232 % / 1.4913 %
||T1||/||T2|| : 7.3561
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 | | 0.948964 |
| 5 3 | 3 1 | 43 | | -0.258482 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039942 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027813 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028687 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198177
Printed all double excitations greater than 0.026940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5145 %
Double Excitation Contribution (+/-): 14.3463 % / 66.1393 %
||T1||/||T2|| : 0.4924
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 | | 0.311482 |
| 7 1 | 1 1 | 1 | | -0.259587 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.354744 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.495237 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.562100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.088350
Printed all double excitations greater than 0.179427
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= 0.588717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243200 6.617813
2 0.589654 16.045310
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= 0.589654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243198 6.617751
2 0.589648 16.045133
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.791431789782308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3759 %
Double Excitation Contribution (+/-): 0.3017 % / 1.3224 %
||T1||/||T2|| : 7.7829
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 | | 0.969581 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031206 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058580 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033435 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2078 %
Double Excitation Contribution (+/-): 0.3201 % / 1.4721 %
||T1||/||T2|| : 7.4025
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 | | 0.948934 |
| 5 3 | 3 1 | 43 | | -0.258825 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.039249 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.027530 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028458 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.031216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026775
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244593 6.655720
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244591 6.655649
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.136488971838375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4141 %
Double Excitation Contribution (+/-): 0.2949 % / 1.2910 %
||T1||/||T2|| : 7.8776
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 | | 0.969728 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030647 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057569 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033155 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198408
Printed all double excitations greater than 0.025186
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.785913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831306739 7.7043775500
2 0.2997842458 8.1575442937
3 0.7675844334 20.8870349317
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.097948909849265
@@ 8 2 -109.081295337940347
@@ 8 3 -108.613495150350317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2365 %
Double Excitation Contribution : 2.7635 %
||T1||/||T2|| : 5.9317
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 | | 0.684137 |
| 7 2 | 1 1 | 17 | | -0.684137 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008830 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008830 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010880 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008266 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020271 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013283 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011825 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011207 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007381 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009287 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008111 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013602 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020772 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013248 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011207 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009403 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012422 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008678 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011705 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008041 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020271 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013283 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011825 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011207 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007381 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012422 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008678 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009287 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008111 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011705 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008041 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010880 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008266 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013602 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020772 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013248 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011207 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009403 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008968 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008818 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020297 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008001 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014258 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008001 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020297 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009149 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008362 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008903 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014258 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007070 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007070 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021342 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021342 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013992 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013992 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008984 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008968 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008818 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014258 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008001 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014258 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008001 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020297 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020297 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009149 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008362 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008903 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021342 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007070 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007070 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021342 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013992 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013992 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008984 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010880 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011207 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008313 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009851 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009070 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014628 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.009000 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007425 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007524 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008266 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011207 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010501 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012422 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010171 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006679 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008216 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008678 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017340 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012210 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.006651 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010880 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011207 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017340 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.009000 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012210 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009070 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007524 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008266 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011207 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008313 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010501 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012422 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010171 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006679 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008216 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008678 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009851 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014628 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007425 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.006651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7556 %
Double Excitation Contribution : 4.2444 %
||T1||/||T2|| : 4.7498
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 | | 0.681059 |
| 7 2 | 1 1 | 17 | | 0.681059 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067005 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.051026 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067005 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.051026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8726 %
Double Excitation Contribution : 12.1274 %
||T1||/||T2|| : 2.6918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.649004 |
| 7 2 | 2 1 | 18 | | 0.649105 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085321 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085330 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075438 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075447 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105345 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071474 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081744 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081734 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071460 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.187481
Printed all double excitations greater than 0.069649
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283352 7.710392
2 0.300022 8.164006
3 0.767802 20.892957
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.767802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283349 7.710325
2 0.300019 8.163934
3 0.767800 20.892894
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.613279851017495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2362 %
Double Excitation Contribution : 2.7638 %
||T1||/||T2|| : 5.9314
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 | | 0.684127 |
| 7 2 | 1 1 | 17 | | -0.684127 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008833 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008833 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010878 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008263 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020281 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013308 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011840 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011206 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007395 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009286 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008112 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013611 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020791 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013261 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011206 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009415 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012420 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008677 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011703 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008042 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020281 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013308 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011840 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011206 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007395 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012420 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008677 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009286 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008112 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011703 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008042 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010878 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008263 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013611 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020791 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013261 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011206 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009415 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007190 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008966 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008819 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020293 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008728 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008002 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014253 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008002 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010108 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020293 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008728 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010108 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009146 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008357 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008902 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014253 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007069 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007069 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010551 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010551 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021338 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021338 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013991 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013991 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008981 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007190 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008966 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008819 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014253 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008002 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014253 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008002 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020292 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008728 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010108 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020293 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008728 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010108 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009146 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008357 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008902 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021338 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010551 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007069 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007069 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010551 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021338 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013991 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013991 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008981 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010878 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011206 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008327 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009876 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009067 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014618 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008998 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007423 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007513 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008263 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011206 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010485 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012420 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010161 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006677 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008211 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008677 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017359 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012200 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010878 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011206 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017359 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008998 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012200 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009067 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007513 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008263 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011206 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008327 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010485 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012420 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010161 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006677 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008211 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008677 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009876 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014618 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.006650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7587 %
Double Excitation Contribution : 4.2413 %
||T1||/||T2|| : 4.7516
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 | | 0.681056 |
| 7 2 | 1 1 | 17 | | 0.681056 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.066891 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050979 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.066891 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9171 %
Double Excitation Contribution : 12.0829 %
||T1||/||T2|| : 2.6974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.649163 |
| 7 2 | 2 1 | 18 | | 0.649257 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.085212 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.085222 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.075158 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.075167 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.105095 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.071200 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.081591 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.081580 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.071188 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.105083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.187528
Printed all double excitations greater than 0.069521
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= 0.300019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287838 7.832481
2 0.304823 8.294658
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= 0.304823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287803 7.831522
2 0.304785 8.293624
Converged root to diff. 0.000038 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.076294516169085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2327 %
Double Excitation Contribution : 2.7673 %
||T1||/||T2|| : 5.9276
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 | | 0.683838 |
| 7 2 | 1 1 | 17 | | -0.683838 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008848 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008848 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020624 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013737 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012186 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007612 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009292 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008140 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013866 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021080 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013538 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009589 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008655 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011742 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008090 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020624 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013737 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012186 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007612 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008655 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009292 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008140 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011742 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008090 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013866 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021080 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013538 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009589 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007184 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008932 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020177 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008718 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008008 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014105 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008008 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010095 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020177 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008718 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010095 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009057 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008229 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008855 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014105 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007048 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007048 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010547 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010547 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021214 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021214 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013974 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013974 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007184 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008932 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014105 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008008 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014105 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008008 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020177 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008718 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010095 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020177 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008718 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010095 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009057 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008229 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008855 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021214 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010547 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007048 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007048 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010547 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021214 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013974 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013974 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008541 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010366 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009018 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014468 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008968 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007408 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007249 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010088 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009933 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008117 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008655 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017709 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012018 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017709 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008968 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012018 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009018 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007249 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008541 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010088 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009933 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008117 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008655 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010366 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014468 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.006654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8377 %
Double Excitation Contribution : 4.1623 %
||T1||/||T2|| : 4.7985
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 | | 0.681069 |
| 7 2 | 1 1 | 17 | | 0.681069 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.064041 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.050133 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.064041 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.050133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040803
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287931 7.834988
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287930 7.834963
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.093149990930840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2326 %
Double Excitation Contribution : 2.7674 %
||T1||/||T2|| : 5.9275
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 | | 0.683833 |
| 7 2 | 1 1 | 17 | | -0.683833 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008851 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008851 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010822 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008174 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020632 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013740 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012191 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011177 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007617 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009293 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008139 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.013870 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021083 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013542 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011177 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009594 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012347 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008654 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011743 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008089 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020632 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013740 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012191 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011177 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007617 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012347 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008654 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009293 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008139 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011743 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008089 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010822 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008174 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.013870 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021083 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013542 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011177 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009594 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007185 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.008930 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008820 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020174 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008719 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008009 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.014103 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008009 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010096 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020174 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008719 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010096 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009055 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008226 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008854 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.014103 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007047 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007047 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.010546 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010546 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021213 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021213 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013975 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013975 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008935 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007185 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.008930 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008820 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.014103 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008009 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.014103 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008009 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020174 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008719 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010096 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020174 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008719 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010096 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009055 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008226 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008854 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021213 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010546 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007047 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007047 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.010546 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021213 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013975 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013975 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008935 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010822 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011177 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008548 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010368 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009017 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014464 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008966 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007406 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007243 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008174 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011177 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010085 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012347 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009928 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008115 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008654 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017711 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012014 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010822 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011177 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017711 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008966 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012014 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009017 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007243 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008174 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011177 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008548 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010085 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012347 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009928 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008115 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008654 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010368 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014464 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.006654
*******************************************************************************
--------------------------
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= 0.780947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2459925931 6.6937989637
2 0.2750715925 7.4850787880
3 0.7040482938 19.1581286240
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.135086990680321
@@ 8 2 -109.106007991308402
@@ 8 3 -108.677031290014696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2801 %
Double Excitation Contribution (+/-): 0.1170 % / 0.6029 %
||T1||/||T2|| : 11.7436
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 | | 0.687554 |
| 7 2 | 1 1 | 17 | | 0.687554 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003425 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003453 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003425 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003453 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003449 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003449 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005528 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006182 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004540 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005784 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004255 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010737 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008154 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006956 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004211 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005528 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006182 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004540 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005784 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004255 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005720 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010737 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004363 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008154 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004799 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006956 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004211 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003514 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004579 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010419 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004469 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004623 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004513 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003742 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005209 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004171 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003646 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004824 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004076 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004296 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007056 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010129 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004020 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005166 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003522 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005307 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003445 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004069 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004420 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012166 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003981 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004520 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010518 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006938 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004216 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003514 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004579 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003742 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007056 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004171 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003646 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010419 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004469 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005209 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004824 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004076 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004296 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004623 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004513 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010518 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005166 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005307 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003522 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004069 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004420 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012166 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003981 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003445 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004520 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006938 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010129 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004020 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004216 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004897 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005566 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004443 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006986 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004335 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003676 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004082 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005772 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004962 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006285 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005111 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004156 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004327 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006216 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005927 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003403 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004897 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005566 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004799 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005772 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006216 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005927 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004335 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003403 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004082 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004962 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006285 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005111 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004156 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004327 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005720 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004363 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004443 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006986 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003394
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7608 %
Double Excitation Contribution (+/-): 0.1437 % / 1.0954 %
||T1||/||T2|| : 8.9274
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 | | -0.689007 |
| 7 2 | 1 1 | 17 | | 0.689007 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034466 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025951 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034466 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1404 %
Double Excitation Contribution (+/-): 0.7982 % / 96.0614 %
||T1||/||T2|| : 0.1801
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 | | -0.087956 |
| 6 3 | 2 1 | 34 | | -0.038841 |
| 7 2 | 2 1 | 18 | | -0.038842 |
| 8 1 | 1 2 | 9 | | 0.131801 |
| 8 1 | 2 2 | 10 | | 0.048516 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664831 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.035442
Printed all double excitations greater than 0.196835
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= 0.704048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246678 6.712462
2 0.275944 7.508831
3 0.706700 19.230288
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= 0.706700
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246657 6.711888
2 0.275920 7.508152
3 0.706611 19.227875
Converged root to diff. 0.000089 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.674468155287812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2813 %
Double Excitation Contribution (+/-): 0.1166 % / 0.6021 %
||T1||/||T2|| : 11.7537
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 | | 0.687500 |
| 7 2 | 1 1 | 17 | | 0.687500 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003429 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003457 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003429 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003457 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004618 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004618 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003450 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003450 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005551 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006212 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004559 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005776 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004253 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010732 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008173 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006969 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004223 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005551 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006212 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004559 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005776 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004253 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005672 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010732 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004346 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008173 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004774 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006969 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004223 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003513 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004576 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004445 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010403 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004468 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004611 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004497 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003740 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005207 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004170 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003643 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004816 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004065 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004293 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007039 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010098 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004011 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005168 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003519 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005305 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003443 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004051 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004380 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012138 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003974 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004513 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010501 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006935 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004212 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003513 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004576 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004445 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003740 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007039 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004170 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003643 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010403 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004468 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005207 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004816 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004065 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004293 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004611 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004497 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010501 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005168 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005305 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003519 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004051 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004380 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012138 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003974 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003443 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004513 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006935 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010098 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004011 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004212 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004890 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005558 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004472 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006964 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004328 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003671 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004073 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004933 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006276 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005091 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004145 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004325 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006153 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005953 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004890 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005558 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004774 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006153 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005953 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004328 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004073 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004933 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006276 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005091 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004145 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004325 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005672 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004346 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004472 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006964 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7676 %
Double Excitation Contribution (+/-): 0.1433 % / 1.0891 %
||T1||/||T2|| : 8.9523
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 | | -0.688977 |
| 7 2 | 1 1 | 17 | | 0.688977 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034140 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025850 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034140 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2062 %
Double Excitation Contribution (+/-): 0.7924 % / 96.0014 %
||T1||/||T2|| : 0.1820
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 | | -0.089142 |
| 6 3 | 2 1 | 34 | | -0.040108 |
| 7 2 | 2 1 | 18 | | -0.040109 |
| 8 1 | 1 2 | 9 | | 0.132666 |
| 8 1 | 2 2 | 10 | | 0.048598 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.664547 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.664547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.035812
Printed all double excitations greater than 0.196768
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= 0.275920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249696 6.794562
2 0.279802 7.613794
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= 0.279802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249675 6.794001
2 0.279777 7.613128
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.101302253459167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2879 %
Double Excitation Contribution (+/-): 0.1145 % / 0.5977 %
||T1||/||T2|| : 11.8078
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 | | 0.687268 |
| 7 2 | 1 1 | 17 | | 0.687268 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003474 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003474 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004616 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004616 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005641 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006327 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004632 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004245 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010705 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008234 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007018 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004266 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005641 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006327 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004632 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004245 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005451 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010705 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004270 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008234 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004660 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007018 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004266 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004561 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010325 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004543 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004421 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004161 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003630 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004775 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004013 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004280 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006953 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009954 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003968 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003500 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005292 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003431 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003971 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004203 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.012004 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003938 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004475 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010417 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006918 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004191 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004561 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006953 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004161 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003630 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010325 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004775 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004013 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004280 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004543 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004421 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010417 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005292 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003500 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003971 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004203 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.012004 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003938 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003431 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004475 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006918 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009954 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003968 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004191 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004857 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005520 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004580 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006862 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004294 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003650 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004025 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004804 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006230 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004992 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004094 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005877 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006048 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004857 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005520 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004660 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005877 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006048 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004294 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004025 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004804 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006230 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004992 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004094 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005451 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004270 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004580 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006862 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7990 %
Double Excitation Contribution (+/-): 0.1408 % / 1.0602 %
||T1||/||T2|| : 9.0700
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 | | -0.688853 |
| 7 2 | 1 1 | 17 | | 0.688853 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.032706 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025432 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.032706 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021918
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249847 6.798681
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249846 6.798657
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.131233546436334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2883 %
Double Excitation Contribution (+/-): 0.1143 % / 0.5974 %
||T1||/||T2|| : 11.8110
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 | | 0.687260 |
| 7 2 | 1 1 | 17 | | 0.687260 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | 0.003448 |
| 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003475 |
| 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | 0.003448 |
| 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003475 |
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004617 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004617 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005644 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006330 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004635 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005736 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004244 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.010703 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008235 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.007019 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004269 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005644 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006330 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004635 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005736 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004244 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005438 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.010703 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004268 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008235 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004654 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007019 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004269 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003509 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004560 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004444 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010321 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004461 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003976 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004538 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004418 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003730 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005195 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004160 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003629 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004773 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004011 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004279 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006949 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009948 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003966 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005170 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003498 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005290 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003430 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.003968 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004196 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011998 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003936 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004474 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010414 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006917 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004190 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003509 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004560 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004444 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003730 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006949 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003976 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004160 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003629 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010321 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004461 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005195 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004773 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004011 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004279 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004538 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004418 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010414 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005170 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005290 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003498 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.003968 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004196 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011998 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003936 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003430 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004474 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006917 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009948 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003966 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004190 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004855 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005519 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004584 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006855 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003648 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004023 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005760 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004798 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006228 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004986 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004091 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004315 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005863 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006051 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004855 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005519 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004654 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005760 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005863 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006051 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004023 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004798 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006228 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004986 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004091 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004315 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005438 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004268 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004584 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006855 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003375
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9361394768
Total MP2 energy: -109.3729092211
Total CC2 energy: -109.3845554826
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5651447 | 15.37837 | 124034.923 | 93.90 |
| ^1Ag | 2 | 0.6712150 | 18.26469 | 147314.669 | 95.28 |
| ^1Ag | 3 | 0.6734824 | 18.32639 | 147812.294 | 96.69 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5334335 | 14.51546 | 117075.119 | 98.04 |
| ^3Ag | 2 | 0.6519993 | 17.74180 | 143097.306 | 98.92 |
| ^3Ag | 3 | 0.6647622 | 18.08910 | 145898.440 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 |
| ^1B3u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 |
| ^1B3u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 |
| ^3B3u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 |
| ^3B3u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4913674 | 13.37079 | 107842.680 | 90.33 |
| ^1B2u | 2 | 0.6017548 | 16.37458 | 132069.915 | 96.65 |
| ^1B2u | 3 | 0.6307229 | 17.16284 | 138427.685 | 94.23 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4032477 | 10.97293 | 88502.639 | 97.99 |
| ^3B2u | 2 | 0.5819122 | 15.83464 | 127714.967 | 98.93 |
| ^3B2u | 3 | 0.6276075 | 17.07807 | 137743.924 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6734825 | 18.32639 | 147812.319 | 96.12 |
| ^1B1g | 2 | 0.6789065 | 18.47399 | 149002.754 | 96.41 |
| ^1B1g | 3 | 0.9620777 | 26.17947 | 211151.642 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6674144 | 18.16127 | 146480.521 | 98.96 |
| ^3B1g | 2 | 0.6792109 | 18.48227 | 149069.562 | 98.83 |
| ^3B1g | 3 | 0.9584338 | 26.08031 | 210351.905 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3353434 | 9.12516 | 73599.370 | 97.55 |
| ^1B1u | 2 | 0.5081725 | 13.82808 | 111530.970 | 96.99 |
| ^1B1u | 3 | 0.5753282 | 15.65548 | 126269.934 | 93.94 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2336612 | 6.35824 | 51282.700 | 99.46 |
| ^3B1u | 2 | 0.2750017 | 7.48318 | 60355.890 | 99.43 |
| ^3B1u | 3 | 0.5569376 | 15.15504 | 122233.666 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 |
| ^1B2g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 |
| ^1B2g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 |
| ^3B2g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 |
| ^3B2g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2958995 | 8.05183 | 64942.426 | 94.80 |
| ^1B3g | 2 | 0.6358799 | 17.30317 | 139559.498 | 96.36 |
| ^1B3g | 3 | 0.7489502 | 20.37997 | 164375.573 | 92.69 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2542553 | 6.91864 | 55802.582 | 98.65 |
| ^3B3g | 2 | 0.6195271 | 16.85819 | 135970.490 | 98.91 |
| ^3B3g | 3 | 0.7435775 | 20.23377 | 163196.387 | 97.89 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3127417 | 8.51014 | 68638.875 | 97.93 |
| ^1Au | 2 | 0.3353434 | 9.12516 | 73599.377 | 97.55 |
| ^1Au | 3 | 0.8055470 | 21.92005 | 176797.132 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2750012 | 7.48316 | 60355.782 | 99.43 |
| ^3Au | 2 | 0.3114080 | 8.47384 | 68346.150 | 99.25 |
| ^3Au | 3 | 0.7993332 | 21.75096 | 175433.359 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8194107865
2 ^1Ag -108.7133404564
3 ^1Ag -108.7110731102
1 ^3Ag -108.8511219878
2 ^3Ag -108.7325561761
3 ^3Ag -108.7197932710
1 ^1B3u -108.8931880745
2 ^1B3u -108.7828006672
3 ^1B3u -108.7538325342
1 ^3B3u -108.9813077861
2 ^3B3u -108.8026432686
3 ^3B3u -108.7569479804
1 ^1B2u -108.8931880745
2 ^1B2u -108.7828006672
3 ^1B2u -108.7538325342
1 ^3B2u -108.9813077861
2 ^3B2u -108.8026432686
3 ^3B2u -108.7569479804
1 ^1B1g -108.7110729944
2 ^1B1g -108.7056489755
3 ^1B1g -108.4224778048
1 ^3B1g -108.7171411132
2 ^3B1g -108.7053445738
3 ^3B1g -108.4261216756
1 ^1B1u -109.0492120755
2 ^1B1u -108.8763829887
3 ^1B1u -108.8092273246
1 ^3B1u -109.1508943079
2 ^3B1u -109.1095538118
3 ^3B1u -108.8276179171
1 ^1B2g -109.0886560133
2 ^1B2g -108.7486756156
3 ^1B2g -108.6356052581
1 ^3B2g -109.1303002072
2 ^3B2g -108.7650283380
3 ^3B2g -108.6409780236
1 ^1B3g -109.0886560133
2 ^1B3g -108.7486756156
3 ^1B3g -108.6356052581
1 ^3B3g -109.1303002072
2 ^3B3g -108.7650283380
3 ^3B3g -108.6409780236
1 ^1Au -109.0718137529
2 ^1Au -109.0492120457
3 ^1Au -108.5790084712
1 ^3Au -109.1095543047
2 ^3Au -109.0731475055
3 ^3Au -108.5852222752
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.3845554826
Total CCSD energy: -109.3536548942
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5741443 | 15.62326 | 126010.103 | 90.01 |
| ^1Ag | 2 | 0.5988581 | 16.29576 | 131434.168 | 11.69 |
| ^1Ag | 3 | 0.6458282 | 17.57388 | 141742.905 | 90.35 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5416948 | 14.74026 | 118888.255 | 98.39 |
| ^3Ag | 2 | 0.6366982 | 17.32544 | 139739.101 | 98.64 |
| ^3Ag | 3 | 0.6673239 | 18.15881 | 146460.655 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 |
| ^1B3u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 |
| ^1B3u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 |
| ^3B3u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 |
| ^3B3u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4734786 | 12.88401 | 103916.548 | 79.85 |
| ^1B2u | 2 | 0.5871366 | 15.97680 | 128861.589 | 95.81 |
| ^1B2u | 3 | 0.6376787 | 17.35212 | 139954.297 | 92.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3963502 | 10.78524 | 86988.806 | 97.53 |
| ^3B2u | 2 | 0.5681608 | 15.46044 | 124696.884 | 98.87 |
| ^3B2u | 3 | 0.6140965 | 16.71042 | 134778.608 | 73.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6458286 | 17.57389 | 141742.984 | 86.55 |
| ^1B1g | 2 | 0.6566368 | 17.86800 | 144115.109 | 91.72 |
| ^1B1g | 3 | 0.7287218 | 19.82953 | 159935.954 | 1.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5988712 | 16.29611 | 131437.036 | 7.58 |
| ^3B1g | 2 | 0.6452254 | 17.55748 | 141610.608 | 80.36 |
| ^3B1g | 3 | 0.6484987 | 17.64655 | 142329.013 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3113897 | 8.47335 | 68342.143 | 96.17 |
| ^1B1u | 2 | 0.5067431 | 13.78918 | 111217.247 | 96.32 |
| ^1B1u | 3 | 0.5880012 | 16.00033 | 129051.343 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2029493 | 5.52253 | 44542.223 | 99.40 |
| ^3B1u | 2 | 0.2511363 | 6.83377 | 55118.044 | 99.34 |
| ^3B1u | 3 | 0.5651438 | 15.37834 | 124034.720 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 |
| ^1B2g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 |
| ^1B2g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 |
| ^3B2g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 |
| ^3B2g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2927437 | 7.96596 | 64249.813 | 94.16 |
| ^1B3g | 2 | 0.6209123 | 16.89588 | 136274.500 | 95.24 |
| ^1B3g | 3 | 0.7568084 | 20.59381 | 166100.250 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2468403 | 6.71687 | 54175.190 | 98.70 |
| ^3B3g | 2 | 0.6040344 | 16.43661 | 132570.226 | 98.71 |
| ^3B3g | 3 | 0.7430141 | 20.21844 | 163072.738 | 97.31 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2929242 | 7.97087 | 64289.438 | 97.30 |
| ^1Au | 2 | 0.3113899 | 8.47335 | 68342.190 | 96.17 |
| ^1Au | 3 | 0.7859125 | 21.38577 | 172487.859 | 92.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2511359 | 6.83376 | 55117.960 | 99.34 |
| ^3Au | 2 | 0.2857197 | 7.77483 | 62708.225 | 98.95 |
| ^3Au | 3 | 0.7809473 | 21.25066 | 171398.118 | 97.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7795106132
2 ^1Ag -108.7547967571
3 ^1Ag -108.7078266922
1 ^3Ag -108.8119601413
2 ^3Ag -108.7169566983
3 ^3Ag -108.6863310417
1 ^1B3u -108.8801762585
2 ^1B3u -108.7665182891
3 ^1B3u -108.7159761893
1 ^3B3u -108.9573047265
2 ^3B3u -108.7854940797
3 ^3B3u -108.7395583644
1 ^1B2u -108.8801762585
2 ^1B2u -108.7665182891
3 ^1B2u -108.7159761893
1 ^3B2u -108.9573047265
2 ^3B2u -108.7854940797
3 ^3B2u -108.7395583644
1 ^1B1g -108.7078263331
2 ^1B1g -108.6970181352
3 ^1B1g -108.6249330625
1 ^3B1g -108.7547836902
2 ^3B1g -108.7084294811
3 ^3B1g -108.7051561866
1 ^1B1u -109.0422651773
2 ^1B1u -108.8469118271
3 ^1B1u -108.7656537044
1 ^3B1u -109.1507055900
2 ^3B1u -109.1025186049
3 ^3B1u -108.7885111212
1 ^1B2g -109.0609112039
2 ^1B2g -108.7327425816
3 ^1B2g -108.5968464604
1 ^3B2g -109.1068145623
2 ^3B2g -108.7496204928
3 ^3B2g -108.6106408216
1 ^1B3g -109.0609112039
2 ^1B3g -108.7327425816
3 ^1B3g -108.5968464604
1 ^3B3g -109.1068145623
2 ^3B3g -108.7496204928
3 ^3B3g -108.6106408216
1 ^1Au -109.0607306583
2 ^1Au -109.0422649607
3 ^1Au -108.5677423744
1 ^3Au -109.1025189885
2 ^3Au -109.0679351972
3 ^3Au -108.5727076010
Total SCF energy: -108.9361394768
Total RSTAR energy: -109.3536548942
Total CC3 energy: -109.3810795838
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5109328 | 13.90319 | 112136.782 | 3.89 |
| ^1Ag | 2 | 0.5673886 | 15.43943 | 124527.393 | 89.99 |
| ^1Ag | 3 | 0.6074453 | 16.52943 | 133318.838 | 7.02 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5345396 | 14.54556 | 117317.871 | 97.92 |
| ^3Ag | 2 | 0.6223859 | 16.93598 | 136597.916 | 96.94 |
| ^3Ag | 3 | 0.6593049 | 17.94060 | 144700.699 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 |
| ^1B3u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 |
| ^1B3u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 |
| ^3B3u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 |
| ^3B3u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4528897 | 12.32375 | 99397.789 | 62.67 |
| ^1B2u | 2 | 0.5710978 | 15.54036 | 125341.487 | 94.48 |
| ^1B2u | 3 | 0.6017944 | 16.37566 | 132078.610 | 34.15 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3922264 | 10.67302 | 86083.738 | 95.85 |
| ^3B2u | 2 | 0.5196730 | 14.14102 | 114055.029 | 8.69 |
| ^3B2u | 3 | 0.5538476 | 15.07096 | 121555.492 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6074455 | 16.52943 | 133318.878 | 3.91 |
| ^1B1g | 2 | 0.6241939 | 16.98518 | 136994.723 | 62.63 |
| ^1B1g | 3 | 0.6346537 | 17.26980 | 139290.378 | 75.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5143606 | 13.99646 | 112889.094 | 1.40 |
| ^3B1g | 2 | 0.5628538 | 15.31603 | 123532.135 | 6.31 |
| ^3B1g | 3 | 0.5896038 | 16.04394 | 129403.072 | 5.40 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3047838 | 8.29359 | 66892.319 | 95.84 |
| ^1B1u | 2 | 0.4690966 | 12.76477 | 102954.796 | 96.03 |
| ^1B1u | 3 | 0.5798166 | 15.77761 | 127255.026 | 92.36 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2049873 | 5.57799 | 44989.509 | 99.34 |
| ^3B1u | 2 | 0.2498461 | 6.79866 | 54834.885 | 99.29 |
| ^3B1u | 3 | 0.5571935 | 15.16201 | 122289.827 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 |
| ^1B2g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 |
| ^1B2g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 |
| ^3B2g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 |
| ^3B2g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2897490 | 7.88447 | 63592.552 | 92.67 |
| ^1B3g | 2 | 0.6047652 | 16.45650 | 132730.616 | 93.71 |
| ^1B3g | 3 | 0.7285920 | 19.82600 | 159907.454 | 36.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2445906 | 6.65565 | 53681.434 | 98.41 |
| ^3B3g | 2 | 0.5896478 | 16.04513 | 129412.731 | 98.21 |
| ^3B3g | 3 | 0.6846618 | 18.63060 | 150265.894 | 19.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2879296 | 7.83496 | 63193.241 | 97.23 |
| ^1Au | 2 | 0.3047851 | 8.29362 | 66892.590 | 95.84 |
| ^1Au | 3 | 0.7677997 | 20.89289 | 168512.562 | 87.92 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2498460 | 6.79866 | 54834.866 | 99.29 |
| ^3Au | 2 | 0.2797773 | 7.61313 | 61404.026 | 98.80 |
| ^3Au | 3 | 0.7066114 | 19.22788 | 155083.281 | 3.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8701468082
2 ^1Ag -108.8136910284
3 ^1Ag -108.7736342554
1 ^3Ag -108.8465400273
2 ^3Ag -108.7586936787
3 ^3Ag -108.7217746799
1 ^1B3u -108.9281899283
2 ^1B3u -108.8099817438
3 ^1B3u -108.7792851524
1 ^3B3u -108.9888532087
2 ^3B3u -108.8614066300
3 ^3B3u -108.8272320056
1 ^1B2u -108.9281899283
2 ^1B2u -108.8099817438
3 ^1B2u -108.7792851524
1 ^3B2u -108.9888532087
2 ^3B2u -108.8614066300
3 ^3B2u -108.8272320056
1 ^1B1g -108.7736340723
2 ^1B1g -108.7568856941
3 ^1B1g -108.7464259164
1 ^3B1g -108.8667190199
2 ^3B1g -108.8182257551
3 ^3B1g -108.7914757983
1 ^1B1u -109.0762957517
2 ^1B1u -108.9119830113
3 ^1B1u -108.8012630195
1 ^3B1u -109.1760922976
2 ^3B1u -109.1312334602
3 ^3B1u -108.8238861308
1 ^1B2g -109.0913305950
2 ^1B2g -108.7763143937
3 ^1B2g -108.6524876089
1 ^3B2g -109.1364889718
2 ^3B2g -108.7914317898
3 ^3B2g -108.6964177869
1 ^1B3g -109.0913305950
2 ^1B3g -108.7763143937
3 ^1B3g -108.6524876089
1 ^3B3g -109.1364889718
2 ^3B3g -108.7914317898
3 ^3B3g -108.6964177869
1 ^1Au -109.0931499909
2 ^1Au -109.0762945162
3 ^1Au -108.6132798510
1 ^3Au -109.1312335464
2 ^3Au -109.1013022535
3 ^3Au -108.6744681553
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 58588.401 14726.633
Date and time (Linux) : Sat Jan 25 13:27:17 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 16 minutes 32 seconds
Total wall time used in DALTON: 4 hours 5 minutes 28 seconds
Date and time (Linux) : Sat Jan 25 13:27:17 2020
Host name : nazare021.cluster
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