loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-20.out

19422 lines
932 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 07:45:24 2020
Host name : nazare121
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.00000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.842520 0.000000 1.000000 0.000000
IC 7.842520 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 64440.89 MHz ( 2.149517 cm-1)
@ Nuclear repulsion energy : 24.500000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.15 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.65 seconds
Total CPU time used in HERMIT: 4.03 seconds
Total wall time used in HERMIT: 1.05 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.710764 -1.377456 -0.467665
Huckel EHT eigenvalues for symmetry : 2
-0.656200
Huckel EHT eigenvalues for symmetry : 3
-0.656200
Huckel EHT eigenvalues for symmetry : 5
-15.698929 -0.810175 -0.212611
Huckel EHT eigenvalues for symmetry : 6
-0.361200
Huckel EHT eigenvalues for symmetry : 7
-0.361200
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:45:25 2020
Host name : nazare121
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.27 seconds
WALL time used in FORMSUP is 0.27 seconds
@ 1 -108.617201386 3.28D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007812
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.976658957 6.83D-01 -3.59D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.992803
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.993318671 1.24D-01 -1.67D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999890
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.994530668 2.75D-02 -1.21D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999287
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.994601725 3.94D-03 -7.11D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999512
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.994603518 3.91D-04 -1.79D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999499
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.994603531 3.86D-05 -1.37D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999503
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.994603532 6.51D-06 -1.58D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.999503
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.994603532 8.74D-07 -5.63D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.994603531528 8.74D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 3 1 1 0 2 0 0 0
Sym Hartree-Fock orbital energies
1 Ag -15.66845238 -1.49956012 -0.63748890 0.28476071 0.39331096
0.76579752 1.08641405 1.24587263 1.66257402 2.52584575
2.68803113 3.00135688 3.04833598 3.40942523 4.76399487
6.62879912 6.91697651 7.12993604 7.20046407 8.47753240
8.79226270 9.00043054 9.01371070
2 B3u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
25.90218814
3 B2u -0.63113152 0.34831360 1.06249335 1.33933870 2.44963558
2.70031059 3.14965825 3.65116152 6.66590576 7.33472054
8.68876759 8.71004745 8.88701300 10.59768449 11.45822420
25.90218814
4 B1g 0.76579752 2.52584575 3.00135688 6.91697651 7.12993604
8.79226270 9.00043054 10.46868207
5 B1u -15.66393184 -0.76580435 0.28230897 0.58540683 0.91859668
1.14070851 1.29150961 1.64657999 2.63950711 3.09698137
3.29017522 3.52573487 3.76339315 4.65203605 6.21740506
6.98554486 7.38034246 8.55718304 8.98552428 9.21899631
9.46960738 10.52574154
6 B2g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
26.76939522
7 B3g 0.17003524 0.52190088 1.35244387 1.71439886 2.95395663
2.97204754 3.42496617 5.03385102 7.66270864 8.30814027
8.81995743 8.92406718 9.96201807 12.77820573 18.63709795
26.76939522
8 Au 1.14070851 3.09698137 3.76339315 7.38034246 8.55718304
9.46960738 10.52574154 12.07768341
E(LUMO) : 0.17003524 au (symmetry 6)
- E(HOMO) : -0.63113152 au (symmetry 3)
------------------------------------------
gap : 0.80116676 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.651 0.368
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.994603531528
@ Nuclear repulsion: 24.500000000000
@ Electronic energy: -133.494603531528
@ Final gradient norm: 0.000000873954
Date and time (Linux) : Fri Jan 24 07:45:25 2020
Host name : nazare121
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0122 0.0024 0.0888 -0.0031 -0.0000 0.1575
2 N :s 0.0094 0.6578 0.2315 0.0952 0.0175 -0.0000 0.9809
3 N :s 0.0004 0.0080 -0.0290 -0.8227 0.3055 0.0000 -2.0383
4 N :s -0.0049 -0.0986 0.0589 -0.1796 0.1755 -0.0000 0.9656
5 N :s -0.0036 -0.1328 0.2113 3.1620 -0.3716 -0.0000 3.3454
6 N :pz -0.0089 -0.3742 0.7082 -0.1629 -0.1693 -0.0000 -0.0924
7 N :pz 0.0043 0.0042 -0.0037 0.2005 0.5225 -0.0000 -0.2482
8 N :pz 0.0043 0.1171 -0.1051 -0.8697 -2.5710 0.0000 1.7828
9 N :pz 0.0021 0.0795 -0.0724 0.1053 1.9368 0.0000 -1.3954
10 N :dxx -0.0006 -0.0007 0.0016 -0.0309 0.0058 -0.0788 -0.0701
11 N :dyy -0.0006 -0.0007 0.0016 -0.0309 0.0058 0.0788 -0.0701
12 N :dzz -0.0008 0.0051 -0.0025 -0.0226 -0.0076 0.0000 0.0089
13 N :dxx 0.0002 -0.0074 0.0040 -0.0466 -0.0092 0.3467 -0.0773
14 N :dyy 0.0002 -0.0074 0.0040 -0.0466 -0.0092 -0.3467 -0.0773
15 N :dzz 0.0026 0.0185 -0.0218 -0.1130 0.1214 0.0000 -0.4663
16 N :dxx 0.0001 -0.0004 -0.0110 -0.5913 0.1944 -0.3253 -1.2985
17 N :dyy 0.0001 -0.0004 -0.0110 -0.5913 0.1944 0.3253 -1.2985
18 N :dzz 0.0003 0.0076 -0.0158 -0.5832 -0.0518 0.0000 -0.3602
19 N :fxxz -0.0001 -0.0003 -0.0001 0.0072 0.0153 0.0023 -0.0044
20 N :fyyz -0.0001 -0.0003 -0.0001 0.0072 0.0153 -0.0023 -0.0044
21 N :fzzz -0.0002 -0.0022 0.0015 0.0065 0.0124 0.0000 -0.0011
22 N :fxxz -0.0000 -0.0036 0.0030 0.0941 0.2576 -0.0016 -0.1264
23 N :fyyz -0.0000 -0.0036 0.0030 0.0941 0.2576 0.0016 -0.1264
24 N :fzzz -0.0002 -0.0063 0.0046 0.0900 0.3103 -0.0000 -0.2747
25 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 -0.0331 -0.0255
26 N :g500 -0.0001 0.0008 -0.0005 -0.0197 0.0074 -0.0000 -0.0509
27 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 -0.0340 -0.0242
28 N :g500 -0.0001 0.0004 -0.0002 -0.0098 0.0037 0.0331 -0.0255
29 N :g500 -0.0004 -0.0001 0.0009 -0.0154 0.0013 0.0340 -0.0242
30 N :g500 -0.0003 -0.0001 0.0005 -0.0030 -0.0077 0.0000 0.0200
Orbital 8 9 10 11 12 13
1 N :s -0.1635 0.0725 0.0000 0.1852 -0.0000 0.3609
2 N :s -0.9488 0.3316 0.0000 0.4457 -0.0000 0.8524
3 N :s 0.8866 0.0311 -0.0000 -4.5926 0.0000 -3.4243
4 N :s -2.1140 3.4190 0.0000 5.1480 -0.0000 6.5623
5 N :s -1.6053 -0.8124 0.0000 2.4790 -0.0000 1.9121
6 N :pz -0.5177 -0.3501 0.0000 0.0407 -0.0000 -0.3270
7 N :pz -0.7849 -3.2640 0.0000 -0.3303 -0.0000 0.3258
8 N :pz 4.0683 12.5166 -0.0000 3.2037 0.0000 -2.4180
9 N :pz -1.2804 0.2975 -0.0000 -1.2554 -0.0000 0.7244
10 N :dxx 0.0326 0.0080 0.1200 -0.1082 -0.1507 -0.1239
11 N :dyy 0.0326 0.0080 -0.1200 -0.1082 0.1507 -0.1239
12 N :dzz 0.0870 -0.1385 -0.0000 0.0364 0.0000 -0.1966
13 N :dxx 0.1189 -0.1833 -0.7888 -0.0594 1.0457 -0.3978
14 N :dyy 0.1189 -0.1833 0.7888 -0.0594 -1.0457 -0.3978
15 N :dzz -0.1754 0.9356 -0.0000 -1.5152 -0.0000 0.3477
16 N :dxx 0.3980 0.4726 0.2116 -1.3510 -0.1961 -0.8150
17 N :dyy 0.3980 0.4726 -0.2116 -1.3510 0.1961 -0.8150
18 N :dzz 1.4630 -1.9344 -0.0000 -0.0073 0.0000 -1.6884
19 N :fxxz -0.0258 -0.0649 -0.0221 -0.0173 -0.0265 0.0286
20 N :fyyz -0.0258 -0.0649 0.0221 -0.0173 0.0265 0.0286
21 N :fzzz -0.0154 -0.0957 -0.0000 0.0114 0.0000 0.0083
22 N :fxxz -0.3891 -1.4567 0.2380 -0.2828 0.2242 0.3029
23 N :fyyz -0.3891 -1.4567 -0.2380 -0.2828 -0.2242 0.3029
24 N :fzzz -0.5404 -1.2513 0.0000 -0.7513 -0.0000 0.5846
25 N :g500 0.0076 0.0124 0.0579 -0.0522 -0.0719 -0.0322
26 N :g500 0.0151 0.0248 0.0000 -0.1044 -0.0000 -0.0644
27 N :g500 0.0330 -0.0519 0.0638 -0.0289 -0.0635 -0.1040
28 N :g500 0.0076 0.0124 -0.0579 -0.0522 0.0719 -0.0322
29 N :g500 0.0330 -0.0519 -0.0638 -0.0289 0.0635 -0.1040
30 N :g500 0.0397 -0.1006 -0.0000 0.0789 0.0000 -0.0981
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
2 N :px -0.0118 0.7443 -0.4962 2.1707 -0.0000 0.3692 2.0306
3 N :px -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
4 N :px -0.0401 1.1099 -0.3404 0.7525 -0.0000 0.0531 0.7920
5 N :dxz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
6 N :dxz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
7 N :dxz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
8 N :fxxx 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
9 N :fxyy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
10 N :fxzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
11 N :fxxx -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
12 N :fxyy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
13 N :fxzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
14 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
15 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
Orbital 8 9 10 11
1 N :px 0.1925 0.0000 -1.0470 -3.8892
2 N :px 0.5319 -0.0000 0.4862 0.4994
3 N :px -0.8224 -0.0000 -0.0176 5.1936
4 N :px -0.0646 -0.0000 0.2933 0.7579
5 N :dxz 0.1192 -0.0000 -1.1558 0.7913
6 N :dxz -0.9342 -0.0000 4.6654 -3.1298
7 N :dxz 0.6262 -0.0000 -0.5317 0.3414
8 N :fxxx -0.0087 0.0120 -0.0297 0.1328
9 N :fxyy -0.0087 -0.0361 -0.0297 0.1328
10 N :fxzz 0.0773 0.0000 0.1779 0.1703
11 N :fxxx 0.2885 -0.0233 0.0591 -0.4873
12 N :fxyy 0.2885 0.0699 0.0591 -0.4873
13 N :fxzz -0.5601 0.0000 0.0383 -0.5924
14 N :g500 0.0438 -0.1290 -0.3585 0.2893
15 N :g500 0.0438 0.3869 -0.3585 0.2893
16 N :g500 0.0510 0.0000 -0.5981 0.3465
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6452 -0.2739 0.0412 0.7325 -0.0000 0.2714 -0.7025
2 N :py -0.0118 0.7443 -0.4962 2.1707 0.0000 0.3692 2.0306
3 N :py -0.0259 -3.2566 2.2608 -8.9409 0.0000 -1.4046 -9.0023
4 N :py -0.0401 1.1099 -0.3404 0.7525 0.0000 0.0531 0.7920
5 N :dyz -0.0073 0.0136 0.1607 0.0467 -0.0000 -0.2861 0.0076
6 N :dyz -0.0269 -0.0240 -0.7099 -0.2727 0.0000 2.1706 0.0418
7 N :dyz -0.0279 0.0198 0.8568 0.1115 -0.0000 -0.7007 0.0257
8 N :fxxy 0.0003 0.0204 -0.0109 0.0541 -0.0445 0.0034 0.0745
9 N :fyyy 0.0003 0.0204 -0.0109 0.0541 0.0148 0.0034 0.0745
10 N :fyzz 0.0030 0.0198 -0.0069 0.0607 -0.0000 -0.0128 0.0850
11 N :fxxy -0.0007 0.3563 -0.2174 1.0204 0.4065 0.1362 1.3362
12 N :fyyy -0.0007 0.3563 -0.2174 1.0204 -0.1355 0.1362 1.3362
13 N :fyzz 0.0049 0.3510 -0.2392 1.0261 -0.0000 0.1267 1.2031
14 N :g500 0.0003 0.0055 0.0616 0.0270 0.0005 -0.1333 0.0031
15 N :g500 0.0003 0.0055 0.0616 0.0270 -0.0002 -0.1333 0.0031
16 N :g500 -0.0008 0.0042 0.0711 0.0219 -0.0000 -0.1610 0.0013
Orbital 8 9 10 11
1 N :py 0.1925 -0.0000 -1.0470 -3.8892
2 N :py 0.5319 0.0000 0.4862 0.4994
3 N :py -0.8224 0.0000 -0.0176 5.1936
4 N :py -0.0646 0.0000 0.2933 0.7579
5 N :dyz 0.1192 0.0000 -1.1558 0.7913
6 N :dyz -0.9342 -0.0000 4.6654 -3.1298
7 N :dyz 0.6262 0.0000 -0.5317 0.3414
8 N :fxxy -0.0087 -0.0361 -0.0297 0.1328
9 N :fyyy -0.0087 0.0120 -0.0297 0.1328
10 N :fyzz 0.0773 0.0000 0.1779 0.1703
11 N :fxxy 0.2885 0.0699 0.0591 -0.4873
12 N :fyyy 0.2885 -0.0233 0.0591 -0.4873
13 N :fyzz -0.5601 -0.0000 0.0383 -0.5924
14 N :g500 0.0438 0.3869 -0.3585 0.2893
15 N :g500 0.0438 -0.1290 -0.3585 0.2893
16 N :g500 0.0510 0.0000 -0.5981 0.3465
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1577 0.2400 0.3014 0.0000 0.2831 2.5060 0.5914
2 N :dxy -0.6934 -1.5775 -2.0913 -0.0000 -1.3400 -9.5964 -2.0800
3 N :dxy 0.6506 0.4232 0.3923 0.0000 0.1556 0.6981 0.1585
4 N :fxyz -0.0045 -0.0442 0.0531 0.0000 -0.2940 -0.1713 0.7665
5 N :fxyz 0.0032 0.4759 -0.4484 -0.0000 0.1586 0.0146 -0.3616
6 N :g500 0.0661 0.1158 0.1439 0.1985 0.0652 1.0018 0.1603
7 N :g500 0.0661 0.1158 0.1439 -0.1985 0.0652 1.0018 0.1603
8 N :g500 0.0680 0.1276 0.1270 0.0000 0.4817 0.8885 0.4064
Orbital 8
1 N :dxy -2.0893
2 N :dxy 13.0923
3 N :dxy -0.6665
4 N :fxyz -0.0738
5 N :fxyz 0.0653
6 N :g500 -1.4667
7 N :g500 -1.4667
8 N :g500 -1.4368
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0025 0.0068 0.0999 0.0042 -0.0000 0.1287
2 N :s 0.0077 0.6224 -0.2017 0.2979 -0.4091 -0.0000 0.5776
3 N :s 0.0010 0.0048 0.0497 -1.3088 -0.4794 -0.0000 -1.4621
4 N :s -0.0023 0.0407 -4.8440 -3.3195 8.5641 0.0000 -11.2322
5 N :s -0.0046 0.0191 -8.8051 26.1956 14.0784 -0.0000 10.2199
6 N :pz -0.0076 0.3375 -0.0609 -0.1512 0.3030 0.0000 0.8416
7 N :pz 0.0046 0.0022 -0.6590 -0.2922 1.1373 -0.0000 -1.6353
8 N :pz 0.0005 -0.0661 6.2636 1.1796 -11.3761 -0.0000 13.8553
9 N :pz 0.0021 -0.0203 4.4127 -6.9682 -5.2335 0.0000 -1.3309
10 N :dxx -0.0006 0.0020 -0.0010 -0.0380 -0.0174 0.0779 -0.0478
11 N :dyy -0.0006 0.0020 -0.0010 -0.0380 -0.0174 -0.0779 -0.0478
12 N :dzz -0.0007 0.0010 -0.0059 -0.0307 0.0133 0.0000 -0.0338
13 N :dxx 0.0004 0.0001 0.0155 -0.0751 -0.0672 -0.3551 -0.0643
14 N :dyy 0.0004 0.0001 0.0155 -0.0751 -0.0672 0.3551 -0.0643
15 N :dzz 0.0018 -0.0041 -0.1644 -0.1822 0.2794 -0.0000 -0.5404
16 N :dxx 0.0004 0.0074 -0.0237 -1.5451 -0.3856 0.5957 -1.7272
17 N :dyy 0.0004 0.0074 -0.0237 -1.5451 -0.3856 -0.5957 -1.7272
18 N :dzz 0.0007 0.0062 -1.3041 -1.4150 2.2703 0.0000 -3.7405
19 N :fxxz -0.0001 0.0004 -0.0129 -0.0067 0.0225 0.0052 -0.0353
20 N :fyyz -0.0001 0.0004 -0.0129 -0.0067 0.0225 -0.0052 -0.0353
21 N :fzzz -0.0001 0.0003 0.0064 0.0042 -0.0108 -0.0000 0.0157
22 N :fxxz 0.0002 0.0046 -0.3572 -0.1149 0.6303 -0.0412 -0.8346
23 N :fyyz 0.0002 0.0046 -0.3572 -0.1149 0.6303 0.0412 -0.8346
24 N :fzzz 0.0002 0.0038 -0.2127 -0.1111 0.3562 -0.0000 -0.5575
25 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 0.0311 -0.0136
26 N :g500 -0.0002 0.0007 0.0034 -0.0279 -0.0160 0.0000 -0.0271
27 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 0.0379 -0.0205
28 N :g500 -0.0001 0.0003 0.0017 -0.0139 -0.0080 -0.0311 -0.0136
29 N :g500 -0.0003 0.0008 0.0005 -0.0197 -0.0053 -0.0379 -0.0205
30 N :g500 -0.0002 0.0005 -0.0141 -0.0100 0.0246 0.0000 -0.0372
Orbital 8 9 10 11 12
1 N :s -0.1879 0.0590 0.0000 -0.3632 -0.0694
2 N :s -1.3006 0.1973 0.0000 -0.7282 -0.2802
3 N :s 2.8131 -0.2056 0.0000 7.3212 0.9878
4 N :s -10.5926 -26.0173 0.0000 -13.6459 -1.9759
5 N :s -24.5615 -5.5646 0.0000 -19.5471 3.9084
6 N :pz 0.5370 -0.8759 -0.0000 -0.1968 -0.0631
7 N :pz -0.7733 -4.7798 0.0000 0.6423 -0.7079
8 N :pz 11.2082 38.4749 -0.0000 2.0790 0.8777
9 N :pz 6.5979 3.2956 -0.0000 4.4060 -0.9887
10 N :dxx 0.0674 -0.0143 -0.1240 0.1737 0.0024
11 N :dyy 0.0674 -0.0143 0.1240 0.1737 0.0024
12 N :dzz 0.0459 -0.0311 -0.0000 0.1426 0.0845
13 N :dxx 0.2005 0.1030 0.9499 0.5185 0.2199
14 N :dyy 0.2005 0.1030 -0.9499 0.5185 0.2199
15 N :dzz 0.0285 -1.1571 0.0000 0.7683 -0.1506
16 N :dxx 2.1681 -0.7940 -0.5408 2.9339 -0.4524
17 N :dyy 2.1681 -0.7940 0.5408 2.9339 -0.4524
18 N :dzz -0.9140 -6.1293 0.0000 1.3787 -0.0212
19 N :fxxz -0.0133 -0.0946 -0.0231 0.0137 -0.0295
20 N :fyyz -0.0133 -0.0946 0.0231 0.0137 -0.0295
21 N :fzzz 0.0021 0.0406 0.0000 -0.0073 0.0191
22 N :fxxz -0.4860 -2.4278 0.3403 0.2382 0.4654
23 N :fyyz -0.4860 -2.4278 -0.3403 0.2382 0.4654
24 N :fzzz -0.2234 -1.5698 0.0000 0.3303 -0.3080
25 N :g500 0.0301 0.0042 -0.0568 0.0686 -0.0033
26 N :g500 0.0601 0.0084 -0.0000 0.1371 -0.0066
27 N :g500 0.0374 -0.0025 -0.0864 0.0994 0.0222
28 N :g500 0.0301 0.0042 0.0568 0.0686 -0.0033
29 N :g500 0.0374 -0.0025 0.0864 0.0994 0.0222
30 N :g500 -0.0082 -0.0846 -0.0000 0.0410 0.0419
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
2 N :px 0.1612 -0.8843 0.3280 -3.8420 -0.8599 -0.0000 3.4019
3 N :px -0.6540 3.6092 0.5378 17.4318 0.5046 0.0000 -16.5510
4 N :px 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
5 N :dxz 0.0010 0.0227 -0.0866 -0.0437 0.1116 0.0000 0.0556
6 N :dxz 0.0284 -0.0781 0.2630 0.0778 -0.5634 -0.0000 -0.1989
7 N :dxz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
8 N :fxxx 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
9 N :fxyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
10 N :fxzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
11 N :fxxx 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
12 N :fxyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
13 N :fxzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 -0.0000 1.1360
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
Orbital 8 9 10
1 N :px -0.1877 -1.8140 0.0000
2 N :px -0.4141 0.0112 -0.0000
3 N :px -1.5746 0.7235 -0.0000
4 N :px -0.6998 -0.1964 0.0000
5 N :dxz 0.2983 0.4114 -0.0000
6 N :dxz 0.3144 -1.0250 0.0000
7 N :dxz 2.1338 1.4940 -0.0000
8 N :fxxx -0.0210 0.0053 -0.0024
9 N :fxyy -0.0210 0.0053 0.0071
10 N :fxzz 0.0041 -0.0161 -0.0000
11 N :fxxx -0.0384 -0.1505 -0.0413
12 N :fxyy -0.0384 -0.1505 0.1238
13 N :fxzz -1.3966 -1.0541 0.0000
14 N :g500 0.1696 0.0495 0.1743
15 N :g500 0.1696 0.0495 -0.5230
16 N :g500 0.2280 0.5655 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5848 0.5252 0.5556 -0.5365 0.4181 0.0000 -0.5956
2 N :py 0.1612 -0.8843 0.3280 -3.8420 -0.8599 0.0000 3.4019
3 N :py -0.6540 3.6092 0.5378 17.4318 0.5046 -0.0000 -16.5510
4 N :py 0.8463 -2.4744 1.9036 -0.5872 -1.5778 0.0000 0.6352
5 N :dyz 0.0010 0.0227 -0.0866 -0.0437 0.1116 -0.0000 0.0556
6 N :dyz 0.0284 -0.0781 0.2630 0.0778 -0.5634 0.0000 -0.1989
7 N :dyz -0.0496 0.3884 -2.9636 -2.8085 2.7947 -0.0000 2.3594
8 N :fxxy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 -0.0504 0.0944
9 N :fyyy 0.0051 -0.0226 0.0140 -0.0825 -0.0368 0.0168 0.0944
10 N :fyzz 0.0027 -0.0181 0.0097 -0.0579 -0.0366 -0.0000 0.0856
11 N :fxxy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 0.5305 1.9709
12 N :fyyy 0.0767 -0.3900 0.1250 -1.7026 -0.3651 -0.1768 1.9709
13 N :fyzz 0.0879 -0.4604 0.5673 -1.3195 -1.5114 0.0000 1.1360
14 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 -0.0008 0.0255
15 N :g500 -0.0017 0.0107 -0.0380 -0.0123 0.0704 0.0003 0.0255
16 N :g500 -0.0024 0.0125 -0.0818 -0.0761 0.1634 -0.0000 0.0943
Orbital 8 9 10
1 N :py -0.1877 -1.8140 0.0000
2 N :py -0.4141 0.0112 0.0000
3 N :py -1.5746 0.7235 -0.0000
4 N :py -0.6998 -0.1964 0.0000
5 N :dyz 0.2983 0.4114 -0.0000
6 N :dyz 0.3144 -1.0250 0.0000
7 N :dyz 2.1338 1.4940 -0.0000
8 N :fxxy -0.0210 0.0053 0.0071
9 N :fyyy -0.0210 0.0053 -0.0024
10 N :fyzz 0.0041 -0.0161 -0.0000
11 N :fxxy -0.0384 -0.1505 0.1238
12 N :fyyy -0.0384 -0.1505 -0.0413
13 N :fyzz -1.3966 -1.0541 0.0000
14 N :g500 0.1696 0.0495 -0.5230
15 N :g500 0.1696 0.0495 0.1743
16 N :g500 0.2280 0.5655 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1559 -0.2480 0.0659 0.0000 1.0525 0.8171 -0.1667
2 N :dxy -0.7102 1.8997 -0.8554 -0.0000 -3.6371 -1.1619 3.0518
3 N :dxy 1.1915 -1.0816 -0.3900 0.0000 0.8363 0.0660 -0.2465
4 N :fxyz 0.0104 -0.0462 -0.0872 -0.0000 0.3941 -0.6010 0.5315
5 N :fxyz -0.0824 0.6806 1.2932 0.0000 -0.9464 0.5026 0.3748
6 N :g500 0.0621 -0.1136 0.0248 0.2103 0.3134 0.0536 -0.3329
7 N :g500 0.0621 -0.1136 0.0248 -0.2103 0.3134 0.0536 -0.3329
8 N :g500 0.0757 -0.1728 -0.0023 0.0000 0.9331 0.0802 -0.9405
Orbital 8
1 N :dxy -3.6331
2 N :dxy 18.4769
3 N :dxy -1.1629
5 N :fxyz -0.5948
6 N :g500 -1.9802
7 N :g500 -1.9802
8 N :g500 -1.6601
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Fri Jan 24 07:45:25 2020
Host name : nazare121
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6685
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6639
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3856317590606437
Iter. 1: Coupled cluster CC2 energy : -109.3853869125569105
Iter. 2: Coupled cluster CC2 energy : -109.3906897402374625
Iter. 3: Coupled cluster CC2 energy : -109.3915488271671137
Iter. 4: Coupled cluster CC2 energy : -109.3914774413993172
Iter. 5: Coupled cluster CC2 energy : -109.3914744525494882
Iter. 6: Coupled cluster CC2 energy : -109.3914766977095212
Iter. 7: Coupled cluster CC2 energy : -109.3914766580330564
Iter. 8: Coupled cluster CC2 energy : -109.3914766104661140
Iter. 9: Coupled cluster CC2 energy : -109.3914766057696966
CC2 energy converged to within 0.10D-07 is -109.391476605770
Final 2-norm of the CC vector function: 4.93036987D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total MP2 energy: -109.3856317591
Total CC2 energy: -109.3914766058
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5883373475 16.0094736071
2 0.6830032799 18.5854646670
3 0.7046509887 19.1745287877
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.803139258298486
@@ 1 2 -108.708473325834419
@@ 1 3 -108.686825617059071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6272 %
Double Excitation Contribution : 5.3728 %
||T1||/||T2|| : 4.1967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.957283 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.049324 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095839 |
| 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.046642 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095839 |
| 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.046642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194553
Printed all double excitations greater than 0.046359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0211 %
Double Excitation Contribution : 3.9789 %
||T1||/||T2|| : 4.9125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.776830 |
| 2 2 | 1 1 | 55 | | -0.331462 |
| 3 3 | 1 1 | 70 | | -0.331462 |
| 5 5 | 1 1 | 85 | | 0.346780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050562 |
| 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.041086 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.066524 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.066524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.195981
Printed all double excitations greater than 0.039894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2715 %
Double Excitation Contribution : 2.7285 %
||T1||/||T2|| : 5.9708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.694139 |
| 3 3 | 1 1 | 70 | | 0.694139 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | 0.041687 |
| 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | -0.041687 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.038028 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.038028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197253
Printed all double excitations greater than 0.033036
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 70
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5490043988 14.9391696286
2 0.6624858377 18.0271566629
3 0.6841692914 18.6171934528
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.842472206975103
@@ 1 2 -108.728990768084216
@@ 1 3 -108.707307314375768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4343 %
Double Excitation Contribution (+/-): 0.5395 % / 1.0261 %
||T1||/||T2|| : 7.9291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.964067 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.032212 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.032212 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043928 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6955 %
Double Excitation Contribution (+/-): 0.3972 % / 0.9073 %
||T1||/||T2|| : 8.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.805544 |
| 5 5 | 1 1 | 85 | | -0.533023 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030664 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9166 %
Double Excitation Contribution (+/-): 0.3978 % / 0.6856 %
||T1||/||T2|| : 9.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.305116 |
| 2 2 | 1 1 | 55 | | 0.645931 |
| 3 3 | 1 1 | 70 | | 0.645931 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.027160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020817
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5264767854 14.3261620857
2 0.6322152042 17.2034508251
3 0.6478756438 17.6295930642
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.864999820348189
@@ 2 2 -108.759261401562426
@@ 2 3 -108.743600961950648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2582 %
Double Excitation Contribution : 6.7418 %
||T1||/||T2|| : 3.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.941629 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.108820 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.136971 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.055220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1946 %
Double Excitation Contribution : 4.8054 %
||T1||/||T2|| : 4.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.324548 |
| 2 1 | 1 2 | 16 | | 0.914280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086128 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5555 %
Double Excitation Contribution : 3.4445 %
||T1||/||T2|| : 5.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.923370 |
| 2 1 | 1 2 | 16 | | -0.304035 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064920 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.048478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037119
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4322904776 11.7632222772
2 0.6142849714 16.7155443721
3 0.6437358756 17.5169442404
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.959186128136636
@@ 2 2 -108.777191634335352
@@ 2 3 -108.747740730179146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5676 %
Double Excitation Contribution (+/-): 0.3697 % / 1.0628 %
||T1||/||T2|| : 8.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.955764 |
| 6 5 | 2 1 | 67 | | 0.247460 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.035175 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048310 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6394 %
Double Excitation Contribution (+/-): 0.4554 % / 0.9052 %
||T1||/||T2|| : 8.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.630003 |
| 2 1 | 1 2 | 16 | | 0.748802 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.032714 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.025064 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.034687 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.3752 % / 0.9985 %
||T1||/||T2|| : 8.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.741545 |
| 2 1 | 1 2 | 16 | | -0.639551 |
+-----------------------------------------------------------------------------+
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.029864 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5264767854 14.3261620857
2 0.6322152042 17.2034508251
3 0.6478756438 17.6295930642
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.864999820348203
@@ 3 2 -108.759261401562625
@@ 3 3 -108.743600961950648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2582 %
Double Excitation Contribution : 6.7418 %
||T1||/||T2|| : 3.7193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.941629 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.136971 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.055220 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.108820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193141
Printed all double excitations greater than 0.051930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1946 %
Double Excitation Contribution : 4.8054 %
||T1||/||T2|| : 4.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.324548 |
| 3 1 | 1 2 | 16 | | 0.914280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.059489 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084623 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5555 %
Double Excitation Contribution : 3.4445 %
||T1||/||T2|| : 5.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.923370 |
| 3 1 | 1 2 | 16 | | -0.304035 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.048478 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196525
Printed all double excitations greater than 0.037119
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4322904776 11.7632222772
2 0.6142849714 16.7155443721
3 0.6437358756 17.5169442404
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.959186128136650
@@ 3 2 -108.777191634335452
@@ 3 3 -108.747740730179231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5676 %
Double Excitation Contribution (+/-): 0.3697 % / 1.0628 %
||T1||/||T2|| : 8.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.955764 |
| 7 5 | 2 1 | 67 | | 0.247460 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035247 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048310 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.035175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198562
Printed all double excitations greater than 0.023937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6394 %
Double Excitation Contribution (+/-): 0.4554 % / 0.9052 %
||T1||/||T2|| : 8.5146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.630003 |
| 3 1 | 1 2 | 16 | | 0.748802 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.032714 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.025064 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035843 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.034687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198635
Printed all double excitations greater than 0.023329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6263 %
Double Excitation Contribution (+/-): 0.3752 % / 0.9985 %
||T1||/||T2|| : 8.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.741545 |
| 3 1 | 1 2 | 16 | | -0.639551 |
+-----------------------------------------------------------------------------+
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028209 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.029864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023441
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7046511475 19.1745331096
2 0.7095887685 19.3088926097
3 0.9713353134 26.4313784106
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.686825458234765
@@ 4 2 -108.681887837308167
@@ 4 3 -108.420141292334691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8506 %
Double Excitation Contribution : 3.1494 %
||T1||/||T2|| : 5.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.692635 |
| 3 2 | 1 1 | 17 | | 0.692635 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042462 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040736 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040736 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0203 %
Double Excitation Contribution : 2.9797 %
||T1||/||T2|| : 5.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.693309 |
| 3 2 | 1 1 | 17 | | -0.693309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037820 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037820 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037820 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196998
Printed all double excitations greater than 0.034524
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0928 %
Double Excitation Contribution : 4.9072 %
||T1||/||T2|| : 4.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.973987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.045949 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.049629 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.085835 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.085835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044304
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 9
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6973765462 18.9765811387
2 0.7101902820 19.3252606245
3 0.9643397702 26.2410199964
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.694100059530612
@@ 4 2 -108.681286323812046
@@ 4 3 -108.427136835550343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1024 %
Double Excitation Contribution (+/-): 0.2253 % / 0.6722 %
||T1||/||T2|| : 10.5077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.699682 |
| 3 2 | 1 1 | 17 | | 0.699682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003936 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003936 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006154 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.003791 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004803 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006686 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.004725 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.003962 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004842 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009706 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004965 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008770 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004803 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006686 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.003962 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.004725 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006154 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.003791 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004510 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007794 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009057 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007794 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004510 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006658 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009881 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004842 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009706 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008770 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004965 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006658 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009881 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004055 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.003898 |
| 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005163 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006731 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004428 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017321 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.005246 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008477 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016450 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010640 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009047 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008957 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.013134 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009133 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009982 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007588 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008772 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008874 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011887 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004306 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004723 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004509 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.008077 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004662 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004146 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004055 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.003898 |
| 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005163 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006731 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004428 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016450 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009047 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008957 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.013134 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009133 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009982 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017321 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.005246 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008477 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007588 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008772 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008874 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011887 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004306 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004723 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004509 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.008077 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004662 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004146 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010640 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.004882 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008934 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004232 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.004882 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008934 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004232 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.003823 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008376 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.003916 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013236 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005328 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004885 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004339 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010852 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004625 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004022 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010852 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004625 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004022 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.003823 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.003916 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.008376 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.013236 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005328 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004885 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.003790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0086 %
Double Excitation Contribution (+/-): 0.2353 % / 0.7561 %
||T1||/||T2|| : 9.9934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.700431 |
| 3 2 | 1 1 | 17 | | -0.700431 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019993 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199006
Printed all double excitations greater than 0.019914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4567 %
Double Excitation Contribution (+/-): 0.4596 % / 1.0838 %
||T1||/||T2|| : 7.9871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.988858 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.031907 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.031907 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.042851 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.042851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024846
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4293854794 11.6841732537
2 0.5842579299 15.8984670078
3 0.6072137603 16.5231269278
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.962091126384095
@@ 5 2 -108.807218675884457
@@ 5 3 -108.784262845517233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7480 %
Double Excitation Contribution : 2.2520 %
||T1||/||T2|| : 6.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.679354 |
| 7 3 | 1 1 | 73 | | -0.679354 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.032587 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.032587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3467 %
Double Excitation Contribution : 3.6533 %
||T1||/||T2|| : 5.1354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.326077 |
| 5 1 | 1 2 | 29 | | 0.602050 |
| 6 2 | 1 1 | 57 | | 0.485584 |
| 7 3 | 1 1 | 73 | | 0.485584 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.040351 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.042345 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.042345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.196313
Printed all double excitations greater than 0.038227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8153 %
Double Excitation Contribution : 5.1847 %
||T1||/||T2|| : 4.2764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.319833 |
| 5 1 | 1 2 | 29 | | 0.710731 |
| 6 2 | 1 1 | 57 | | -0.392454 |
| 7 3 | 1 1 | 73 | | -0.392454 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.083235 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.049296 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.049296 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.083235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045540
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3333398397 9.0706384518
2 0.3736918029 10.1686712236
3 0.5781122816 15.7312354120
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.058136766025939
@@ 5 2 -109.017784802914932
@@ 5 3 -108.813364324138448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5040 %
Double Excitation Contribution (+/-): 0.1553 % / 0.3408 %
||T1||/||T2|| : 14.1634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.668690 |
| 6 2 | 2 1 | 58 | | 0.210499 |
| 7 3 | 1 1 | 73 | | 0.668690 |
| 7 3 | 2 1 | 74 | | 0.210499 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.002865 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003266 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.002865 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003266 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010485 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002884 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007129 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008558 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003259 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006467 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003062 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002899 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003865 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003157 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002936 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004991 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003296 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002829 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.002960 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003157 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.002936 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003296 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004991 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002829 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008558 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008554 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003259 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003125 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006467 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006141 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002899 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005448 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003589 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003233 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.002824 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003129 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005618 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010485 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.002884 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007129 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.002960 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003062 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003865 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003131 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.002993 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003131 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.002993 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003017 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003260 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003106 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003568 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005374 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003145 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005374 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003145 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007398 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004515 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003315 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007398 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.004515 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003315 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004155 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003239 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.003830 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003762 |
| 6 1 1 2 | 12 6 2 1 | 28 36 | (+) 15813 | 0.002833 |
| 6 1 1 2 | 15 6 2 1 | 31 36 | (+) 15816 | 0.002898 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004338 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006927 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003015 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007293 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005209 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007293 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005209 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006241 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003649 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.002956 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003118 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003017 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003260 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003106 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003568 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007398 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004515 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003145 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005374 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003145 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003315 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007398 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004515 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003315 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004155 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003239 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005374 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007293 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005209 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003762 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006241 |
| 7 1 1 3 | 12 6 1 1 | 12 44 | (+) 23184 | 0.002833 |
| 7 1 1 3 | 15 6 1 1 | 15 44 | (+) 23187 | 0.002898 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003649 |
| 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | -0.002956 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004338 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006927 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003015 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007293 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005209 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003830 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003118 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003157 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003157 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008554 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003125 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005618 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006141 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005448 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003589 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003233 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.002824 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.002817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.1280 % / 0.3971 %
||T1||/||T2|| : 13.7640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675365 |
| 7 3 | 1 1 | 73 | | -0.675365 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003102 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003189 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003102 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003189 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010832 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.002992 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007308 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010331 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003329 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006567 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003889 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007338 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003141 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006282 |
| 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003021 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003569 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004186 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003726 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003333 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003845 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003249 |
| 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.002979 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003161 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004482 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003740 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.002939 |
| 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003180 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003249 |
| 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.002979 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003740 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003161 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004482 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.002939 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007758 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004490 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010331 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006742 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.003329 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007338 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003451 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003141 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006282 |
| 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003021 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004186 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003726 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003333 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003845 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006567 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010832 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.002992 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007308 |
| 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003180 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003889 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003569 |
| 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003082 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003339 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003147 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003627 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005085 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003099 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007380 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004613 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003309 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003956 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003270 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004315 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003410 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004506 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003947 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004133 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004529 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007526 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003245 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.002978 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006974 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005088 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003066 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003098 |
| 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003082 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003339 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003147 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003627 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003956 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003270 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005085 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003099 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007380 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004613 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003309 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004315 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003410 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003066 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003947 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004133 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.002978 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004529 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007526 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003245 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006974 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005088 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004506 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003098 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003972 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003617 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.002905 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.002913 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003937 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003588 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003769 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002900 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003972 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003617 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.002905 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.002913 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007758 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004490 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006742 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003937 |
| 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003451 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003588 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003769 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4289 %
Double Excitation Contribution (+/-): 0.5161 % / 1.0550 %
||T1||/||T2|| : 7.9153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.956093 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043214 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043214 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.029928 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.029928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025068
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3705925842 10.0843371934
2 0.6867962841 18.6886775606
3 0.7430560864 20.2195846567
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.020884021591257
@@ 6 2 -108.704680321671106
@@ 6 3 -108.648420519366297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3915 %
Double Excitation Contribution : 4.6085 %
||T1||/||T2|| : 4.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.948691 |
| 6 1 | 2 2 | 18 | | 0.214120 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.105149 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.083880 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.045426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4751 %
Double Excitation Contribution : 3.5249 %
||T1||/||T2|| : 5.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.972916 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039690 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054518 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053257 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.037954 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046895 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8801 %
Double Excitation Contribution : 6.1199 %
||T1||/||T2|| : 3.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.954465 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.104701 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.105574 |
| 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.055408 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193783
Printed all double excitations greater than 0.049477
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3230665717 8.7910886080
2 0.6765702160 18.4104120927
3 0.7370193676 20.0553171808
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.068410034067142
@@ 6 2 -108.714906389767378
@@ 6 3 -108.654457238212188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8517 %
Double Excitation Contribution (+/-): 0.3347 % / 0.8136 %
||T1||/||T2|| : 9.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.960043 |
| 6 1 | 2 2 | 18 | | 0.245806 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029644 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040471 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.029518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.3481 % / 0.7990 %
||T1||/||T2|| : 9.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026474 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022776 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029325 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1551 %
Double Excitation Contribution (+/-): 0.5099 % / 1.3349 %
||T1||/||T2|| : 7.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.924310 |
| 6 1 | 2 2 | 18 | | -0.271851 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038741 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.046789 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.034612 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.048178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027165
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3705925842 10.0843371934
2 0.6867962841 18.6886775606
3 0.7430560864 20.2195846567
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.020884021591272
@@ 7 2 -108.704680321671091
@@ 7 3 -108.648420519366510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3915 %
Double Excitation Contribution : 4.6085 %
||T1||/||T2|| : 4.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.948691 |
| 7 1 | 2 2 | 18 | | 0.214120 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.083880 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.105149 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.045426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195337
Printed all double excitations greater than 0.042935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4751 %
Double Excitation Contribution : 3.5249 %
||T1||/||T2|| : 5.2316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.972916 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039690 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.037954 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046895 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054518 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061578 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.196443
Printed all double excitations greater than 0.037550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8801 %
Double Excitation Contribution : 6.1199 %
||T1||/||T2|| : 3.9167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.954465 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.055408 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.105574 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.104701 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.050732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193783
Printed all double excitations greater than 0.049477
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 69
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3230665717 8.7910886080
2 0.6765702160 18.4104120927
3 0.7370193676 20.0553171808
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.068410034067156
@@ 7 2 -108.714906389767350
@@ 7 3 -108.654457238212345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8517 %
Double Excitation Contribution (+/-): 0.3347 % / 0.8136 %
||T1||/||T2|| : 9.2784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.960043 |
| 7 1 | 2 2 | 18 | | 0.245806 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.029518 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040471 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8529 %
Double Excitation Contribution (+/-): 0.3481 % / 0.7990 %
||T1||/||T2|| : 9.2833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.960163 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022776 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024845 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026474 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198850
Printed all double excitations greater than 0.021420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1551 %
Double Excitation Contribution (+/-): 0.5099 % / 1.3349 %
||T1||/||T2|| : 7.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.924310 |
| 7 1 | 2 2 | 18 | | -0.271851 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.034612 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.048178 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038741 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.046789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.198147
Printed all double excitations greater than 0.027165
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4103560613 11.1663564476
2 0.4293854753 11.6841731424
3 0.8628379633 23.4790153305
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.981120544446213
@@ 8 2 -108.962091130475457
@@ 8 3 -108.528638642463577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0832 %
Double Excitation Contribution : 1.9168 %
||T1||/||T2|| : 7.1533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.676536 |
| 7 2 | 1 1 | 17 | | -0.676536 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006414 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006414 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006340 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006340 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007353 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.005851 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.005990 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.011693 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013055 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010361 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007966 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008055 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007003 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007500 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007691 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006074 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007209 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.017657 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.010809 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007966 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009806 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007703 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.005850 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008385 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006056 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007691 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.011693 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013055 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010361 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007966 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008055 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007703 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.005850 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007003 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007500 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007690 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006074 |
| 5 2 1 3 | 27 11 2 1 | 55 42 | 4770 | -0.005547 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008386 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006056 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007691 |
| 6 2 2 3 | 14 11 1 1 | 70 42 | 4785 | 0.005547 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007353 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.005851 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.005990 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007209 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.017657 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.010809 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007966 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009806 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006312 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006827 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006545 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007467 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015691 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.009449 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006436 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.011415 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006435 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.006841 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015691 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.009449 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.006841 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009015 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007223 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005860 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011415 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008256 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.008256 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.015275 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.015275 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.010561 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.010561 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006428 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006312 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006827 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006545 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007467 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.011415 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006436 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011415 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006435 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015691 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.009449 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.006841 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015691 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.009449 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.006841 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009015 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007223 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005860 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.015275 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.008256 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008256 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.015275 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.010561 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.010561 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006428 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007353 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.005851 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007966 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006910 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.008431 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006550 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006480 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010135 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006480 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005821 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.007996 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.005990 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.005664 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007966 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008084 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007703 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009480 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006239 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007664 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.005850 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012915 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.011152 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.008752 |
| 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005601 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007353 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.005851 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007966 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012916 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.011152 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006480 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.008752 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006480 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.007996 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.005990 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.005664 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007966 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006910 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008084 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007703 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009480 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006239 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007664 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.005850 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.008431 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006550 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010134 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005821 |
| 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198074
Printed all double excitations greater than 0.005538
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7481 %
Double Excitation Contribution : 2.2519 %
||T1||/||T2|| : 6.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.679355 |
| 7 2 | 1 1 | 17 | | 0.679353 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032587 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030013
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.4790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1965 %
Double Excitation Contribution : 3.8035 %
||T1||/||T2|| : 5.0291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.671916 |
| 7 2 | 2 1 | 18 | | 0.671648 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.032503 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010237 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009001 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.038581 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012246 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007958 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.007947 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032509 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010242 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.008997 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007953 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.038571 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012241 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.007955 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.011550 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012570 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.015108 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012966 |
| 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.009183 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | -0.009956 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.015301 |
| 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.013702 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.017208 |
| 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.015246 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.017927 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.008058 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011286 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | 0.009104 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012963 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.015099 |
| 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.009177 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | -0.009956 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.015310 |
| 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.013702 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011547 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.017203 |
| 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.015245 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.012564 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008063 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.011292 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | 0.009108 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | 0.017931 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.014930 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.038326 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.016909 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011611 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.027468 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.008935 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.011000 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.026599 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.020203 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.016049 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.023714 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008729 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.013857 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019234 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.019874 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.014652 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.020537 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | -0.015498 |
| 6 1 3 1 | 1 7 1 2 | 33 34 | 21537 | -0.007807 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034958 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.031516 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011651 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016914 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034981 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.014935 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.011001 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.031534 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011656 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.011612 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.026615 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.020212 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.016055 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.023722 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008734 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.013863 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019243 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.019887 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.014655 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.020551 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.015503 |
| 6 2 3 2 | 1 12 1 1 | 33 66 | 23329 | -0.007810 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.038343 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.027485 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196160
Printed all double excitations greater than 0.007801
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3736915125 10.1686633229
2 0.4096594429 11.1474004957
3 0.8540874210 23.2409009607
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.017785093259803
@@ 8 2 -108.981817162881882
@@ 8 3 -108.537389184806784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4749 %
Double Excitation Contribution (+/-): 0.1280 % / 0.3971 %
||T1||/||T2|| : 13.7639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675370 |
| 7 2 | 1 1 | 17 | | 0.675360 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003102 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003103 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003189 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003189 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003249 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004901 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006060 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004942 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003608 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004015 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003357 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003949 |
| 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.002921 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005908 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007262 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005697 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004416 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.002947 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.002964 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003185 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004901 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006061 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004942 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003608 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004015 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003451 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003356 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003949 |
| 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.002921 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.002948 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.002964 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003185 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003249 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007756 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005907 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004489 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007261 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006743 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005696 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004416 |
| 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003082 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003339 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003148 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003627 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007381 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004613 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.003099 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003309 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003957 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003270 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004315 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003411 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005084 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004506 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003947 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004133 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003066 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004529 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007526 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003245 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003588 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | 0.002978 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006974 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005088 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003098 |
| 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003082 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003339 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003148 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003627 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005084 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.003099 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.003956 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003270 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007381 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.004613 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003309 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004315 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003411 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006974 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003947 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004133 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | -0.002978 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004529 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007526 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003245 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003066 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003588 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005088 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004506 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003098 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003973 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003618 |
| 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.002980 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.002905 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003839 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003146 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004744 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003093 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003739 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.002913 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003937 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003889 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003769 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003161 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004483 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.002940 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003570 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002900 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007013 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004193 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.002971 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003973 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003618 |
| 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.002980 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.002905 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006743 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003937 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007013 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004193 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003093 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.002970 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003738 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.002913 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003889 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003769 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003161 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004482 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.002940 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003569 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002900 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007756 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003838 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004489 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003147 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004743 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3036 %
Double Excitation Contribution (+/-): 0.1592 % / 0.5372 %
||T1||/||T2|| : 11.9412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.680657 |
| 7 2 | 1 1 | 17 | | -0.680623 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004193 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003698 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007627 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004701 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004123 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005306 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003452 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004633 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006867 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007819 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005960 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004871 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003807 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003874 |
| 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003368 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007627 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004702 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004122 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003807 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003874 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005307 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.004044 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003452 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004633 |
| 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003368 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004193 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003698 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007866 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.006873 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.005586 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.007820 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007359 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005959 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004871 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003434 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003756 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004166 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003403 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.004865 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004165 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003403 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015956 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.004902 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009067 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.013560 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005657 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004801 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004567 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003996 |
| 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005638 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004574 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007715 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003807 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003571 |
| 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005638 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003433 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003755 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.004865 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004165 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003403 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015955 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004901 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004165 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.003403 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.013560 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005657 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004800 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003996 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003571 |
| 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005638 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004574 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007715 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003807 |
| 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005638 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004563 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004193 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003698 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004547 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006179 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004019 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003491 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004016 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003410 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004063 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003874 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003407 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004766 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003851 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.007473 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004354 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004193 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003699 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007360 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003410 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007473 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004354 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004020 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004017 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004062 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003874 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003407 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004766 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003852 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007862 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005586 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004547 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006179 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.004044 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.003338
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8143 %
Double Excitation Contribution (+/-): 0.3042 % / 0.8816 %
||T1||/||T2|| : 9.1288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.671534 |
| 7 2 | 2 1 | 18 | | 0.671492 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.012894 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006884 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.015879 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004781 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006426 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.012895 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018428 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006883 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009220 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006426 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.015878 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004781 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | -0.004390 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006332 |
| 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | 0.004523 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005864 |
| 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009650 |
| 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005880 |
| 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009667 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005274 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006231 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005275 |
| 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010222 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007111 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009432 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005969 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005798 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005284 |
| 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005878 |
| 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009650 |
| 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009667 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006232 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006331 |
| 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | 0.004523 |
| 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010221 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005865 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006275 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006076 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005971 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005799 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005285 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007112 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009432 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006704 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016596 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007682 |
| 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005497 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006721 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.014635 |
| 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004415 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006456 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.007198 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.013358 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007227 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010525 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.006448 |
| 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.008302 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.012132 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004360 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.007295 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009790 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009968 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008179 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010139 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007319 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007552 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010563 |
| 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007913 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015145 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016553 |
| 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005767 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007682 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | 0.004390 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015144 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006704 |
| 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005498 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009222 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006457 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016554 |
| 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005768 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006723 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.007196 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.013355 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007228 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010527 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.006448 |
| 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.008303 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.012134 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004361 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.007295 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009791 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009970 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008179 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010139 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007321 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007554 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010564 |
| 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007914 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016596 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018430 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.014637 |
| 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198811
Printed all double excitations greater than 0.004356
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3914766057696966
Iter. 1: Coupled cluster CCSD energy : -109.3717351091632253
Iter. 2: Coupled cluster CCSD energy : -109.3804634373350240
Iter. 3: Coupled cluster CCSD energy : -109.3821081212904005
Iter. 4: Coupled cluster CCSD energy : -109.3825363673472140
Iter. 5: Coupled cluster CCSD energy : -109.3825962162955392
Iter. 6: Coupled cluster CCSD energy : -109.3826089407920534
Iter. 7: Coupled cluster CCSD energy : -109.3826114342166136
Iter. 8: Coupled cluster CCSD energy : -109.3826116959053394
Iter. 9: Coupled cluster CCSD energy : -109.3826116470578995
Iter. 10: Coupled cluster CCSD energy : -109.3826116625587872
Iter. 11: Coupled cluster CCSD energy : -109.3826116610142236
CCSD energy converged to within 0.10D-07 is -109.382611661014
Final 2-norm of the CC vector function: 1.56959505D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.3914766058
Total CCSD energy: -109.3826116610
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5948874942 16.1877121676
2 0.6797777287 18.4976929518
3 0.6919424775 18.8287126067
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.787724166770673
@@ 1 2 -108.702833932359184
@@ 1 3 -108.690669183505165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0067 %
Double Excitation Contribution : 5.9933 %
||T1||/||T2|| : 3.9605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.951139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.055453 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.049492 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.049492 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089060 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193914
Printed all double excitations greater than 0.048962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1694 %
Double Excitation Contribution : 5.8306 %
||T1||/||T2|| : 4.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.690351 |
| 2 2 | 1 1 | 55 | | -0.364316 |
| 3 3 | 1 1 | 70 | | -0.364316 |
| 5 5 | 1 1 | 85 | | 0.430693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.050925 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.056084 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.056084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7619 %
Double Excitation Contribution : 4.2381 %
||T1||/||T2|| : 4.7534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.688320 |
| 3 3 | 1 1 | 70 | | 0.688320 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.060196 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.060196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195716
Printed all double excitations greater than 0.041174
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5529723975 15.0471443653
2 0.6623092962 18.0223527244
3 0.6756119032 18.3843350736
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829639263535000
@@ 1 2 -108.720302364827077
@@ 1 3 -108.706999757860032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5058 %
Double Excitation Contribution (+/-): 0.3620 % / 1.1322 %
||T1||/||T2|| : 8.1193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.955507 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042093 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4848 %
Double Excitation Contribution (+/-): 0.2766 % / 1.2386 %
||T1||/||T2|| : 8.0622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.777591 |
| 5 5 | 1 1 | 85 | | -0.536005 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030485 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8617 %
Double Excitation Contribution (+/-): 0.3218 % / 0.8165 %
||T1||/||T2|| : 9.3193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.270270 |
| 2 2 | 1 1 | 55 | | 0.660760 |
| 3 3 | 1 1 | 70 | | 0.660760 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021338
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5152412288 14.0204270364
2 0.6342856740 17.2597911754
3 0.6419007600 17.4670082042
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.867370432261836
@@ 2 2 -108.748325986965156
@@ 2 3 -108.740710901044565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9903 %
Double Excitation Contribution : 12.0097 %
||T1||/||T2|| : 2.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.911799 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.123430 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.218512 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.072366 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.093156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.187606
Printed all double excitations greater than 0.069310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5641 %
Double Excitation Contribution : 4.4359 %
||T1||/||T2|| : 4.6415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.777797 |
| 2 1 | 1 2 | 16 | | 0.577031 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 |
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.054105 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.049587 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.045511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7830 %
Double Excitation Contribution : 5.2170 %
||T1||/||T2|| : 4.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.642109 |
| 2 1 | 1 2 | 16 | | -0.719258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 |
| 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.050637 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.065788 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.067198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045682
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4273156046 11.6278490946
2 0.6127365133 16.6734086836
3 0.6382761218 17.3683767830
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.955296056452880
@@ 2 2 -108.769875147686534
@@ 2 3 -108.744335539189422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1884 %
Double Excitation Contribution (+/-): 0.2400 % / 1.5716 %
||T1||/||T2|| : 7.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.951783 |
| 6 5 | 2 1 | 67 | | 0.253559 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.029662 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.064240 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.027098 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.035637 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.031733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7856 %
Double Excitation Contribution (+/-): 0.2971 % / 0.9173 %
||T1||/||T2|| : 9.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.785412 |
| 2 1 | 1 2 | 16 | | 0.576565 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.022255 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.024509 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.027846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1313 %
Double Excitation Contribution (+/-): 0.2902 % / 1.5785 %
||T1||/||T2|| : 7.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.559362 |
| 2 1 | 1 2 | 16 | | -0.803168 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.030540 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.036508 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.033867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027340
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5152412288 14.0204270364
2 0.6342856740 17.2597911754
3 0.6419007600 17.4670082042
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.867370432261822
@@ 3 2 -108.748325986965114
@@ 3 3 -108.740710901044523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9903 %
Double Excitation Contribution : 12.0097 %
||T1||/||T2|| : 2.7068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.911799 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.218512 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.072366 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.123430 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.093156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.187606
Printed all double excitations greater than 0.069310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5641 %
Double Excitation Contribution : 4.4359 %
||T1||/||T2|| : 4.6415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.777797 |
| 3 1 | 1 2 | 16 | | 0.577031 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.044430 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.054105 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.045511 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.049587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7830 %
Double Excitation Contribution : 5.2170 %
||T1||/||T2|| : 4.2624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.642109 |
| 3 1 | 1 2 | 16 | | -0.719258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.050670 |
| 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.050711 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.050637 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.067198 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.065788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194713
Printed all double excitations greater than 0.045682
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4273156046 11.6278490946
2 0.6127365133 16.6734086836
3 0.6382761218 17.3683767830
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.955296056452866
@@ 3 2 -108.769875147686491
@@ 3 3 -108.744335539189365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1884 %
Double Excitation Contribution (+/-): 0.2400 % / 1.5716 %
||T1||/||T2|| : 7.3621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.951783 |
| 7 5 | 2 1 | 67 | | 0.253559 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.035637 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.064240 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.027098 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.029662 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198180
Printed all double excitations greater than 0.026919
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7856 %
Double Excitation Contribution (+/-): 0.2971 % / 0.9173 %
||T1||/||T2|| : 9.0190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.785412 |
| 3 1 | 1 2 | 16 | | 0.576565 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.022255 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023224 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.027846 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.024509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1313 %
Double Excitation Contribution (+/-): 0.2902 % / 1.5785 %
||T1||/||T2|| : 7.2467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.559362 |
| 3 1 | 1 2 | 16 | | -0.803168 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.030540 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.033867 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.036508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198123
Printed all double excitations greater than 0.027340
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6919424877 18.8287128849
2 0.6976053189 18.9828063601
3 0.8523106377 23.1925522279
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.690669173282657
@@ 4 2 -108.685006342092208
@@ 4 3 -108.530301023342986
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1271 %
Double Excitation Contribution : 4.8729 %
||T1||/||T2|| : 4.4183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.686035 |
| 3 2 | 1 1 | 17 | | 0.686035 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.011459 |
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.009074 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009909 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.009909 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009074 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013099 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.010155 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.010433 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009262 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.011520 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.008924 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.022924 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.013101 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.027097 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.013055 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.011520 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.008924 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010433 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013099 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009262 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010155 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015316 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | 3109 | -0.018731 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | 3110 | 0.010478 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | 3190 | 0.010478 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | 3273 | -0.011440 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | 2488 | -0.010872 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015316 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.027711 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022924 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.027097 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013101 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.013055 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.027711 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010492 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040156 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.012145 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | 0.014891 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.039127 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | 0.017507 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.030067 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | -0.018999 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.018871 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.026543 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.009636 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018806 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.009105 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.010492 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.039127 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017507 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.030067 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018999 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040156 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012145 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014891 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018871 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026543 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009636 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018806 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009105 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.013627 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009725 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014063 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.029722 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014174 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013627 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009725 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010208 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.014063 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.029722 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.014174 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010208 |
| 3 2 5 5 | 1 1 1 1 | 69 69 | 18322 | -0.010127 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.009911 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.009911 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.037814 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.025657 |
| 8 5 1 1 | 3 7 2 2 | 11 35 | 21413 | 0.010180 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.041144 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.019528 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.014712 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | -0.008849 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | -0.012095 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.028544 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021231 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.031949 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.016503 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.011191 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.028544 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.021231 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.031949 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016503 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011191 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.037814 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.025657 |
| 6 6 3 2 | 11 11 1 1 | 43 67 | 23237 | 0.010180 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.041144 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.019528 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.014712 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008849 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.012095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.008830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6879 %
Double Excitation Contribution : 4.3121 %
||T1||/||T2|| : 4.7107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.688211 |
| 3 2 | 1 1 | 17 | | -0.688211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009236 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010439 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010439 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009236 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013740 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010295 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.009437 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.009707 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013740 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010295 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009707 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.024498 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.013609 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029236 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.012850 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013740 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009707 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010295 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.009437 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013740 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.009707 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010295 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015812 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015812 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015812 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015812 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.028120 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.024498 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029236 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.013609 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.012850 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.028120 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009666 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035845 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012266 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.014238 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035845 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.017244 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.029225 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019503 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018898 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.026516 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009328 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.018997 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009056 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009666 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035845 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.017244 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.029225 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019503 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035845 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012266 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.014238 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018898 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.026516 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009328 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.018997 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009056 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.012983 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.009541 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.014916 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009157 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031531 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.014152 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012983 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.009541 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010241 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.014916 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009157 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031531 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.014152 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010241 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010654 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010654 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.025190 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.015231 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.033213 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014722 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.011904 |
| 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.008818 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010043 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | 0.008819 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.009687 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.025190 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.017730 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.030714 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014722 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.011093 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010043 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.025190 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.017730 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.030714 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014722 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.011093 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | -0.008819 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.025190 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.015231 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.033213 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014722 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.011904 |
| 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.008818 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.009687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.195640
Printed all double excitations greater than 0.008306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.4519 %
Double Excitation Contribution : 94.5481 %
||T1||/||T2|| : 0.2401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.227976 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.389942 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.820676 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.204351 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.204351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.046699
Printed all double excitations greater than 0.194472
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6858138685 18.6619446724
2 0.6975739469 18.9819526839
3 0.8354490394 22.7337247986
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.696797792510111
@@ 4 2 -108.685037714115325
@@ 4 3 -108.547162621626029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7736 %
Double Excitation Contribution (+/-): 0.2156 % / 1.0108 %
||T1||/||T2|| : 8.9745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.698287 |
| 3 2 | 1 1 | 17 | | 0.698287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004630 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005025 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005025 |
| 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004630 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005850 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006915 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005168 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004845 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004616 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011726 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.006680 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013804 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.006196 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006915 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004845 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005168 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005850 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008121 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008005 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008121 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009502 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014577 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004616 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011726 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013804 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006680 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006196 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009502 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014577 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.005064 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006300 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016328 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006531 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007265 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016075 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.008828 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008645 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010055 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.015254 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008632 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009889 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007645 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.009671 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.009361 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.013606 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004925 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.004496 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.009608 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004824 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004635 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005064 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006300 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016075 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008645 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010055 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015254 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008632 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009889 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016328 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006531 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007265 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007645 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009671 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009361 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013606 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004925 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.004496 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009608 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004824 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004635 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.008828 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.007399 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004876 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007467 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004561 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015454 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.006967 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007399 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004876 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005858 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.007467 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004561 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015454 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.006967 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.005858 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005202 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005202 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.018451 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007870 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.008840 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.019358 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007666 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006771 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005842 |
| 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005589 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005414 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.010838 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004556 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005842 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010838 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004556 |
| 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005589 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.018451 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008840 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007870 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019358 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007666 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006771 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.004430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5844 %
Double Excitation Contribution (+/-): 0.2314 % / 1.1842 %
||T1||/||T2|| : 8.3452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.698583 |
| 3 2 | 1 1 | 17 | | -0.698583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005996 |
| 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.005215 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.005215 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006086 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006086 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005102 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.012452 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.006931 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014510 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.006795 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006086 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006086 |
| 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009785 |
| 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005528 |
| 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005528 |
| 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005863 |
| 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006591 |
| 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005863 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010994 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014656 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005102 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.012452 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014510 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.006931 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.006795 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.010994 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.014656 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.005458 |
| 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006428 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.018401 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006607 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.007394 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.017623 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010069 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008643 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.010014 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.015531 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008388 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009728 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007566 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009644 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009243 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.013654 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004949 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009678 |
| 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004796 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.005458 |
| 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006428 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.017623 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008643 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010014 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015531 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008388 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009728 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.018401 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006607 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007394 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007566 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.009644 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.009243 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.013654 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.004949 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.009678 |
| 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004796 |
| 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010069 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007110 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | 0.004916 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.007277 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015701 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.007389 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007110 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004916 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005924 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.007277 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.015701 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.007389 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005924 |
| 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | -0.005487 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005238 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005238 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.023251 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009373 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.013732 |
| 8 5 1 1 | 3 7 2 2 | 11 35 | (-) 21413 | 0.005349 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.022157 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009599 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.007854 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005071 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.006328 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.010923 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.005158 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005071 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.010923 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.005158 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.023251 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.013732 |
| 6 6 3 2 | 11 11 1 1 | 43 67 | (-) 23237 | -0.005349 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.009373 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.022157 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009599 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.007854 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.006328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198579
Printed all double excitations greater than 0.004759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.7337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0819 %
Double Excitation Contribution (+/-): 0.1235 % / 98.7946 %
||T1||/||T2|| : 0.1046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.064114 |
| 3 2 | 1 1 | 17 | | 0.064114 |
| 4 1 | 1 2 | 9 | | 0.035251 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.464478 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.432160 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.432160 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.020803
Printed all double excitations greater than 0.198915
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4154138172 11.3039849865
2 0.5830130189 15.8645912578
3 0.6169212944 16.7872823694
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.967197843795788
@@ 5 2 -108.799598642074699
@@ 5 3 -108.765690366607771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4691 %
Double Excitation Contribution : 3.5309 %
||T1||/||T2|| : 5.2270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673824 |
| 7 3 | 1 1 | 73 | | -0.673824 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056601 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5429 %
Double Excitation Contribution : 4.4571 %
||T1||/||T2|| : 4.6299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.386471 |
| 5 1 | 1 2 | 29 | | 0.487331 |
| 6 2 | 1 1 | 57 | | 0.519510 |
| 7 3 | 1 1 | 73 | | 0.519510 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.045000 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.045000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195492
Printed all double excitations greater than 0.042224
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3443 %
Double Excitation Contribution : 5.6557 %
||T1||/||T2|| : 4.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | -0.224893 |
| 5 1 | 1 2 | 29 | | 0.802532 |
| 6 2 | 1 1 | 57 | | -0.321637 |
| 7 3 | 1 1 | 73 | | -0.321637 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053663 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080413 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047563
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165534229 8.6138568137
2 0.3609325835 9.8214752045
3 0.5826288648 15.8541378917
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.066058238108994
@@ 5 2 -109.021679077477842
@@ 5 3 -108.799982796219552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4120 %
Double Excitation Contribution (+/-): 0.1524 % / 0.4355 %
||T1||/||T2|| : 13.0029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.667518 |
| 6 2 | 2 1 | 58 | | 0.213207 |
| 7 3 | 1 1 | 73 | | 0.667518 |
| 7 3 | 2 1 | 74 | | 0.213207 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003322 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003322 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009464 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005484 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006748 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004699 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003611 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004407 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003344 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003225 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005791 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003163 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003241 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003344 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003163 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003225 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005791 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003241 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006748 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008901 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003476 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004699 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.005671 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005332 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003525 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003190 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005656 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009464 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005484 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003611 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004407 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003181 |
| 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003244 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003181 |
| 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003244 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003648 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003475 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004042 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003337 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007544 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003205 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004060 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007544 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004060 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008672 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005198 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003808 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008672 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005198 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003808 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003337 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004828 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004137 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003869 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003296 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003763 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006987 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003862 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003796 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003618 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009723 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004361 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003372 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006241 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003372 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006241 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006171 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003599 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004013 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003648 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003475 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004042 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008672 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005198 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003337 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004060 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003296 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003763 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007544 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003205 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004060 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003808 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003337 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008672 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005198 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003808 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004828 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004137 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003869 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007544 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003372 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006241 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003796 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006171 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003599 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003618 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009723 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004361 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003372 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006241 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006987 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003862 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004013 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003344 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003344 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008901 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003476 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005656 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.005671 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005332 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003525 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199411
Printed all double excitations greater than 0.003067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3671 %
Double Excitation Contribution (+/-): 0.1051 % / 0.5278 %
||T1||/||T2|| : 12.5300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.674186 |
| 7 3 | 1 1 | 73 | | -0.674186 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003193 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003263 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003193 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003263 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009495 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005308 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011579 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004890 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007317 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004459 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.007982 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003740 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006889 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004021 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004619 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003977 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003577 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003960 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003197 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003351 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005386 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003869 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003430 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003314 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003197 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003869 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003430 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003351 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005386 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003314 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004569 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003238 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011579 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004571 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004890 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.007982 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003740 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006889 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004619 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003977 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003577 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003960 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007317 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009495 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005308 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004459 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004021 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003784 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003438 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004148 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003368 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007479 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003287 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004062 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008864 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005478 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003829 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004211 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003683 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004745 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004332 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004073 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003926 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003784 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007503 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004015 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003869 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004872 |
| 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003242 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003981 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010063 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004405 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009072 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003298 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006184 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003999 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003784 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003438 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004148 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004211 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003683 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003926 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007479 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003287 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004062 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003368 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008864 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005478 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003829 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004745 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004332 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003869 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004872 |
| 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003242 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003981 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010063 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004405 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009072 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003298 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006184 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007503 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004015 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003999 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004796 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003724 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004629 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004405 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005508 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003731 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005576 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004000 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004796 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003724 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004629 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004569 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004405 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003238 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004571 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005508 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003731 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005576 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5158 %
Double Excitation Contribution (+/-): 0.2986 % / 1.1856 %
||T1||/||T2|| : 8.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.256332 |
| 5 1 | 1 2 | 29 | | 0.933054 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038014 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024365
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3694257480 10.0525859657
2 0.6792607152 18.4836243008
3 0.7454281843 20.2841327233
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.013185913020237
@@ 6 2 -108.703350945785914
@@ 6 3 -108.637183476737420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2411 %
Double Excitation Contribution : 5.7589 %
||T1||/||T2|| : 4.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.941668 |
| 6 1 | 2 2 | 18 | | 0.218826 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131290 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.082667 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.049855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6434 %
Double Excitation Contribution : 4.3566 %
||T1||/||T2|| : 4.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.968117 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.046564 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046173 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058276 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | -0.042537 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044725 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043510 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.052841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3313 %
Double Excitation Contribution : 7.6687 %
||T1||/||T2|| : 3.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.918286 |
| 6 1 | 2 2 | 18 | | -0.261232 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.097610 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.104707 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.068266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055385
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3200099917 8.7079148362
2 0.6696232047 18.2213742984
3 0.7336031041 19.9623559238
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.062601669275608
@@ 6 2 -108.712988456335808
@@ 6 3 -108.649008556893577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7461 %
Double Excitation Contribution (+/-): 0.2409 % / 1.0130 %
||T1||/||T2|| : 8.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.957284 |
| 6 1 | 2 2 | 18 | | 0.252817 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028040 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.046698 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.2770 % / 0.9998 %
||T1||/||T2|| : 8.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.965644 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.023041 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024259 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6811 %
Double Excitation Contribution (+/-): 0.2251 % / 2.0938 %
||T1||/||T2|| : 6.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.882873 |
| 6 1 | 2 2 | 18 | | -0.386232 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.044184 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047671 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.050158 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.037459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030456
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3694257480 10.0525859657
2 0.6792607152 18.4836243008
3 0.7454281843 20.2841327233
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.013185913020223
@@ 7 2 -108.703350945785900
@@ 7 3 -108.637183476737349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2411 %
Double Excitation Contribution : 5.7589 %
||T1||/||T2|| : 4.0453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.941668 |
| 7 1 | 2 2 | 18 | | 0.218826 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.082667 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131290 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.049855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.194156
Printed all double excitations greater than 0.047995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6434 %
Double Excitation Contribution : 4.3566 %
||T1||/||T2|| : 4.6855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.968117 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.046564 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044725 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043510 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | -0.042537 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046173 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.052841 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195595
Printed all double excitations greater than 0.041745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3313 %
Double Excitation Contribution : 7.6687 %
||T1||/||T2|| : 3.4699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.918286 |
| 7 1 | 2 2 | 18 | | -0.261232 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.104707 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.097610 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.068266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192178
Printed all double excitations greater than 0.055385
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3200099917 8.7079148362
2 0.6696232047 18.2213742984
3 0.7336031041 19.9623559238
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.062601669275594
@@ 7 2 -108.712988456335808
@@ 7 3 -108.649008556893520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7461 %
Double Excitation Contribution (+/-): 0.2409 % / 1.0130 %
||T1||/||T2|| : 8.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.957284 |
| 7 1 | 2 2 | 18 | | 0.252817 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025703 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.046698 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7233 %
Double Excitation Contribution (+/-): 0.2770 % / 0.9998 %
||T1||/||T2|| : 8.7935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.965644 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024259 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.023041 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198719
Printed all double excitations greater than 0.022599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6811 %
Double Excitation Contribution (+/-): 0.2251 % / 2.0938 %
||T1||/||T2|| : 6.4903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.882873 |
| 7 1 | 2 2 | 18 | | -0.386232 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047671 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.044184 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.037459 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197668
Printed all double excitations greater than 0.030456
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3999285296 10.8826088750
2 0.4154140673 11.3039917928
3 0.8511925828 23.1621284077
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.982683131431159
@@ 8 2 -108.967197593665972
@@ 8 3 -108.531419078197956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4858 %
Double Excitation Contribution : 2.5142 %
||T1||/||T2|| : 6.2268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673742 |
| 7 2 | 1 1 | 17 | | -0.673742 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006370 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006370 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009533 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007485 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009531 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014987 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011736 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010517 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010789 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007408 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007636 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007660 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008136 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007697 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018323 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011249 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010789 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010070 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011271 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008077 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010803 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008223 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014987 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011736 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010517 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010789 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007408 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011271 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008077 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007636 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007660 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008136 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010803 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008223 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009533 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007485 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009531 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007697 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018323 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011249 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010789 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010070 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007770 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.006649 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008240 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017566 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010812 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008114 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015266 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008114 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007460 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017566 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010812 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007460 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009022 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008835 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008269 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015266 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.009732 |
| 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | 0.006461 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.009732 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | -0.006461 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018847 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.006778 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018847 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.006778 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012582 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012582 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008651 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007770 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.006649 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008240 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015266 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008114 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015266 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008114 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017566 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010812 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007460 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017566 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010812 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007460 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009022 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008835 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008269 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018847 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.006778 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.009732 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | -0.006461 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.009732 |
| 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | -0.006461 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018847 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.006778 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012582 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012582 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008651 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009533 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007485 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010789 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010287 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009937 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008428 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.012469 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008515 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006915 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008611 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009531 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.006997 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010789 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007625 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.009197 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011271 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010818 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006782 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008122 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008077 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.008559 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016524 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009302 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009533 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007485 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010789 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007625 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.008559 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016524 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008515 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009302 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008428 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008611 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009531 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.006997 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010789 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010287 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.009197 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011271 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010818 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006782 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008122 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008077 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009937 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.012469 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.197470
Printed all double excitations greater than 0.006343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4692 %
Double Excitation Contribution : 3.5308 %
||T1||/||T2|| : 5.2271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673818 |
| 7 2 | 1 1 | 17 | | 0.673818 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056592 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.1621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9478 %
Double Excitation Contribution : 6.0522 %
||T1||/||T2|| : 3.9399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.662143 |
| 7 2 | 2 1 | 18 | | 0.661898 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.052872 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.052858 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.059435 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.050442 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.050458 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.059451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9457
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049202
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3609326580 9.8214772297
2 0.3943079051 10.7296639040
3 0.8425404408 22.9266916462
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.021679003052000
@@ 8 2 -108.988303755867349
@@ 8 3 -108.540071220244613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3671 %
Double Excitation Contribution (+/-): 0.1051 % / 0.5278 %
||T1||/||T2|| : 12.5303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.674179 |
| 7 2 | 1 1 | 17 | | 0.674179 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003192 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003192 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003263 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003263 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003197 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004312 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004253 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005042 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003280 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004239 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007283 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006987 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.005945 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004209 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004312 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004253 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005042 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003280 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004239 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003197 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004572 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007283 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003237 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006987 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004570 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.005945 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004209 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003783 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003438 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004147 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008865 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005478 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003369 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004062 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003928 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003780 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003287 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003829 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004210 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003682 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004745 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004331 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004075 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007477 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007500 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004014 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.003869 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004873 |
| 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003242 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003981 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010063 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004406 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003730 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009072 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003298 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006184 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003998 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003783 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003438 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004147 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003287 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007477 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004062 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004210 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003682 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008865 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005478 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003829 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004745 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004331 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003369 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004075 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003928 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003780 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009072 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003298 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.003869 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004873 |
| 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003242 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003981 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010063 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004406 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003730 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006184 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007500 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004014 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003998 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004094 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004797 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003724 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003732 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004461 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005825 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003989 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003391 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003868 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.004630 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005508 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003544 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004457 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005577 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003352 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005387 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003314 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004021 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004000 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006611 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006035 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004094 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004797 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003724 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004570 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005508 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003544 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006611 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006035 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003989 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003868 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.004630 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003732 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004457 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005577 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003352 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005387 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003314 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004021 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004000 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004572 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003237 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004461 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005825 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.199366
Printed all double excitations greater than 0.003182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9894 %
Double Excitation Contribution (+/-): 0.1297 % / 0.8809 %
||T1||/||T2|| : 9.8970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.678392 |
| 7 2 | 1 1 | 17 | | -0.678392 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028533 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020106
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2701 %
Double Excitation Contribution (+/-): 0.2434 % / 1.4866 %
||T1||/||T2|| : 7.5369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.667401 |
| 7 2 | 2 1 | 18 | | 0.667384 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027088 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.198263
Printed all double excitations greater than 0.026305
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3826116610142236
Iter. 1: Coupled cluster CC3 energy : -109.4033817196699232
Iter. 2: Coupled cluster CC3 energy : -109.4018340898984434
Iter. 3: Coupled cluster CC3 energy : -109.4024292477130018
Iter. 4: Coupled cluster CC3 energy : -109.4024671343998989
Iter. 5: Coupled cluster CC3 energy : -109.4024715937517698
Iter. 6: Coupled cluster CC3 energy : -109.4024745756249359
Iter. 7: Coupled cluster CC3 energy : -109.4024760699691967
Iter. 8: Coupled cluster CC3 energy : -109.4024762117934415
Iter. 9: Coupled cluster CC3 energy : -109.4024762632296586
Iter. 10: Coupled cluster CC3 energy : -109.4024762752412272
Iter. 11: Coupled cluster CC3 energy : -109.4024762831418798
CC3 energy converged to within 0.10D-07 is -109.402476283142
Final 2-norm of the CC vector function: 6.76164472D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.3826116610
Total CC3 energy: -109.4024762831
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.691942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5894758314 16.0404533313
2 0.6729100158 18.3108129789
3 0.6821573571 18.5624459362
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.813000451721052
@@ 1 2 -108.729566267332302
@@ 1 3 -108.720318926022273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9340 %
Double Excitation Contribution : 8.0660 %
||T1||/||T2|| : 3.3761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.940515 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068999 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059412 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059412 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105228 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191764
Printed all double excitations greater than 0.056801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2006 %
Double Excitation Contribution : 8.7994 %
||T1||/||T2|| : 3.2194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.657494 |
| 2 2 | 1 1 | 55 | | -0.380349 |
| 3 3 | 1 1 | 70 | | -0.380349 |
| 5 5 | 1 1 | 85 | | 0.423415 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061660 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061660 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190998
Printed all double excitations greater than 0.059327
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4663 %
Double Excitation Contribution : 5.5337 %
||T1||/||T2|| : 4.1317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.683714 |
| 3 3 | 1 1 | 70 | | 0.683714 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069787 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.194388
Printed all double excitations greater than 0.047048
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589493 16.040915
2 0.672942 18.311672
3 0.682204 18.563728
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.720271795089218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9414 %
Double Excitation Contribution : 8.0586 %
||T1||/||T2|| : 3.3777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.940556 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068939 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059388 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059388 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105170 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191772
Printed all double excitations greater than 0.056776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2060 %
Double Excitation Contribution : 8.7940 %
||T1||/||T2|| : 3.2205
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.657510 |
| 2 2 | 1 1 | 55 | | -0.380350 |
| 3 3 | 1 1 | 70 | | -0.380350 |
| 5 5 | 1 1 | 85 | | 0.423439 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061633 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061633 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.191004
Printed all double excitations greater than 0.059309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4695 %
Double Excitation Contribution : 5.5305 %
||T1||/||T2|| : 4.1330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.683726 |
| 3 3 | 1 1 | 70 | | 0.683726 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.069774 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.069774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.194391
Printed all double excitations greater than 0.047034
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.672942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589508 16.041337
2 0.672971 18.312461
Converged root to diff. -0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.729505719357988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9504 %
Double Excitation Contribution : 8.0496 %
||T1||/||T2|| : 3.3798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.940617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068869 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059350 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059350 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105100 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.191782
Printed all double excitations greater than 0.056743
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2295 %
Double Excitation Contribution : 8.7705 %
||T1||/||T2|| : 3.2252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.657800 |
| 2 2 | 1 1 | 55 | | -0.380177 |
| 3 3 | 1 1 | 70 | | -0.380177 |
| 5 5 | 1 1 | 85 | | 0.423557 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.061627 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.061627 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.083318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191028
Printed all double excitations greater than 0.059230
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589633 16.044723
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.589633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.589633 16.044723
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.812843526579030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0286 %
Double Excitation Contribution : 7.9714 %
||T1||/||T2|| : 3.3978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.941081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.068310 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.059008 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.059008 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.104504 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.104504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191863
Printed all double excitations greater than 0.056467
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.675612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5483732689 14.9219957104
2 0.6579080554 17.9025888704
3 0.6675294233 18.1643996079
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.854103014247627
@@ 1 2 -108.744568227737872
@@ 1 3 -108.734946859878733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0668 %
Double Excitation Contribution (+/-): 0.4703 % / 1.4629 %
||T1||/||T2|| : 7.1223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952811 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048916 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0572 %
Double Excitation Contribution (+/-): 0.3699 % / 1.5729 %
||T1||/||T2|| : 7.1043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.742708 |
| 2 2 | 1 1 | 55 | | -0.248218 |
| 3 3 | 1 1 | 70 | | -0.248218 |
| 5 5 | 1 1 | 85 | | -0.519820 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028447 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028447 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033209 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027877
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4844 %
Double Excitation Contribution (+/-): 0.4227 % / 1.0929 %
||T1||/||T2|| : 8.0611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.334328 |
| 2 2 | 1 1 | 55 | | 0.642318 |
| 3 3 | 1 1 | 70 | | 0.642318 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024622
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548362 14.921676
2 0.657903 17.902464
3 0.667547 18.164868
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.734929631536062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0667 %
Double Excitation Contribution (+/-): 0.4703 % / 1.4630 %
||T1||/||T2|| : 7.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952827 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048918 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0569 %
Double Excitation Contribution (+/-): 0.3698 % / 1.5733 %
||T1||/||T2|| : 7.1039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.742985 |
| 2 2 | 1 1 | 55 | | -0.247710 |
| 3 3 | 1 1 | 70 | | -0.247710 |
| 5 5 | 1 1 | 85 | | -0.519952 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028444 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028444 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033220 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198047
Printed all double excitations greater than 0.027879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4848 %
Double Excitation Contribution (+/-): 0.4229 % / 1.0924 %
||T1||/||T2|| : 8.0621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.333649 |
| 2 2 | 1 1 | 55 | | 0.642533 |
| 3 3 | 1 1 | 70 | | 0.642533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.031707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024619
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.657903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548395 14.922577
2 0.657941 17.903488
Converged root to diff. -0.000038 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.744535196101310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0693 %
Double Excitation Contribution (+/-): 0.4696 % / 1.4611 %
||T1||/||T2|| : 7.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.952849 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048878 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.198060
Printed all double excitations greater than 0.027790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0596 %
Double Excitation Contribution (+/-): 0.3692 % / 1.5712 %
||T1||/||T2|| : 7.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | -0.742990 |
| 2 2 | 1 1 | 55 | | -0.247692 |
| 3 3 | 1 1 | 70 | | -0.247692 |
| 5 5 | 1 1 | 85 | | -0.519976 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.028417 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.028417 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.033201 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.033201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198050
Printed all double excitations greater than 0.027860
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548553 14.926885
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.548553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.548553 14.926891
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.853923133361008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0882 %
Double Excitation Contribution (+/-): 0.4648 % / 1.4470 %
||T1||/||T2|| : 7.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.953030 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.048568 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.048568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198079
Printed all double excitations greater than 0.027654
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.641901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5071781158 13.8010185720
2 0.6258627928 17.0305929181
3 0.6350187063 17.2797379988
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.895298167337288
@@ 2 2 -108.776613490324564
@@ 2 3 -108.767457576800069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3153 %
Double Excitation Contribution : 18.6847 %
||T1||/||T2|| : 2.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.875203 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160137 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285741 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088659 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.132037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180350
Printed all double excitations greater than 0.086451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9497 %
Double Excitation Contribution : 5.0503 %
||T1||/||T2|| : 4.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.915965 |
| 2 1 | 1 2 | 16 | | 0.299383 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072665 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053546 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049563 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2727 %
Double Excitation Contribution : 7.7273 %
||T1||/||T2|| : 3.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.296184 |
| 2 1 | 1 2 | 16 | | -0.904377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057500 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096493 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192117
Printed all double excitations greater than 0.055596
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507204 13.801729
2 0.625894 17.031452
3 0.635035 17.280189
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.767441018760991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3323 %
Double Excitation Contribution : 18.6677 %
||T1||/||T2|| : 2.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.875302 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160039 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285590 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088631 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180369
Printed all double excitations greater than 0.086412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9511 %
Double Excitation Contribution : 5.0489 %
||T1||/||T2|| : 4.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.915653 |
| 2 1 | 1 2 | 16 | | 0.300368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072613 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053503 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049547 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2792 %
Double Excitation Contribution : 7.7208 %
||T1||/||T2|| : 3.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.297337 |
| 2 1 | 1 2 | 16 | | -0.904037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 |
| 1 5 2 5 | 15 7 1 1 | 45 91 | 7335 | -0.057504 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096422 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.095322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055573
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507239 13.802678
2 0.625936 17.032583
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.776540364408177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3595 %
Double Excitation Contribution : 18.6405 %
||T1||/||T2|| : 2.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.875456 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.159892 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.285333 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088588 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.180399
Printed all double excitations greater than 0.086349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9549 %
Double Excitation Contribution : 5.0451 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.915661 |
| 2 1 | 1 2 | 16 | | 0.300404 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072577 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.053467 |
| 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.049519 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507678 13.814622
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507677 13.814584
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.894799654802810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6778 %
Double Excitation Contribution : 18.3222 %
||T1||/||T2|| : 2.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.877254 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.158240 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282372 |
| 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088044 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.130158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.180752
Printed all double excitations greater than 0.085609
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.638276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4254019484 11.5757758624
2 0.6055249894 16.4771731364
3 0.6313470495 17.1798271329
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.977074334710693
@@ 2 2 -108.796951293702577
@@ 2 3 -108.771129233674401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4263 %
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
||T1||/||T2|| : 6.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.947822 |
| 6 5 | 2 1 | 67 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036611 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084487 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033461 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041768 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4803 %
Double Excitation Contribution (+/-): 0.3723 % / 1.1474 %
||T1||/||T2|| : 8.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845688 |
| 2 1 | 1 2 | 16 | | 0.479235 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024702 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9878 %
Double Excitation Contribution (+/-): 0.4220 % / 2.5903 %
||T1||/||T2|| : 5.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.488267 |
| 2 1 | 1 2 | 16 | | -0.842536 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035865 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057436 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045285 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041696 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034712
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425392 11.575498
2 0.605535 16.477435
3 0.631341 17.179661
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.771135352705599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4262 %
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
||T1||/||T2|| : 6.1525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.947823 |
| 6 5 | 2 1 | 67 | | 0.253757 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036610 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084488 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033462 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041771 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.032086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4797 %
Double Excitation Contribution (+/-): 0.3724 % / 1.1479 %
||T1||/||T2|| : 8.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845371 |
| 2 1 | 1 2 | 16 | | 0.479801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024692 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9883 %
Double Excitation Contribution (+/-): 0.4219 % / 2.5898 %
||T1||/||T2|| : 5.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.488720 |
| 2 1 | 1 2 | 16 | | -0.842270 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | -0.035866 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.057426 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045272 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.041679 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034709
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425456 11.577241
2 0.605646 16.480456
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425456 11.577245
2 0.605645 16.480452
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.796830795558009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4356 %
Double Excitation Contribution (+/-): 0.3123 % / 2.2521 %
||T1||/||T2|| : 6.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.947880 |
| 6 5 | 2 1 | 67 | | 0.253726 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036510 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084264 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033406 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041667 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.044611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4847 %
Double Excitation Contribution (+/-): 0.3714 % / 1.1439 %
||T1||/||T2|| : 8.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844791 |
| 2 1 | 1 2 | 16 | | 0.480881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024624 |
| 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.028062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425766 11.585674
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425766 11.585684
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.976710208245748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4869 %
Double Excitation Contribution (+/-): 0.3080 % / 2.2051 %
||T1||/||T2|| : 6.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.948199 |
| 6 5 | 2 1 | 67 | | 0.253521 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.036096 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.082961 |
| 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.033071 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041226 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031705
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.641901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5071781158 13.8010185720
2 0.6258627928 17.0305929181
3 0.6350187063 17.2797379988
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.895298167337302
@@ 3 2 -108.776613490324522
@@ 3 3 -108.767457576799828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3153 %
Double Excitation Contribution : 18.6847 %
||T1||/||T2|| : 2.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.875203 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285741 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088659 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160137 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.132037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180350
Printed all double excitations greater than 0.086451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9497 %
Double Excitation Contribution : 5.0503 %
||T1||/||T2|| : 4.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.915965 |
| 3 1 | 1 2 | 16 | | 0.299383 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053546 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072665 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049563 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194884
Printed all double excitations greater than 0.044946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2727 %
Double Excitation Contribution : 7.7273 %
||T1||/||T2|| : 3.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.296184 |
| 3 1 | 1 2 | 16 | | -0.904377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080785 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057500 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095390 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192117
Printed all double excitations greater than 0.055596
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.635019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507204 13.801729
2 0.625894 17.031452
3 0.635035 17.280189
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.767441018760749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3323 %
Double Excitation Contribution : 18.6677 %
||T1||/||T2|| : 2.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.875302 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285590 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088631 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160039 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.180369
Printed all double excitations greater than 0.086412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9511 %
Double Excitation Contribution : 5.0489 %
||T1||/||T2|| : 4.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.915653 |
| 3 1 | 1 2 | 16 | | 0.300368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053503 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072613 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049547 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194886
Printed all double excitations greater than 0.044940
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2792 %
Double Excitation Contribution : 7.7208 %
||T1||/||T2|| : 3.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.297337 |
| 3 1 | 1 2 | 16 | | -0.904037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.080706 |
| 1 5 3 5 | 22 7 1 1 | 60 91 | 7350 | -0.057504 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.095322 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192124
Printed all double excitations greater than 0.055573
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.625894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507239 13.802678
2 0.625936 17.032583
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.776540364408149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3595 %
Double Excitation Contribution : 18.6405 %
||T1||/||T2|| : 2.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.875456 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.285333 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088588 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.159892 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.180399
Printed all double excitations greater than 0.086349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9549 %
Double Excitation Contribution : 5.0451 %
||T1||/||T2|| : 4.3383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.915661 |
| 3 1 | 1 2 | 16 | | 0.300404 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.053467 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072577 |
| 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.049519 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.049692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044923
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507678 13.814622
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.507678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.507677 13.814584
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.894799654802824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6778 %
Double Excitation Contribution : 18.3222 %
||T1||/||T2|| : 2.1114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.877254 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282372 |
| 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088044 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.158240 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.130158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.180752
Printed all double excitations greater than 0.085609
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.638276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4254019484 11.5757758624
2 0.6055249894 16.4771731364
3 0.6313470495 17.1798271329
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.977074334710707
@@ 3 2 -108.796951293702520
@@ 3 3 -108.771129233674202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4263 %
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
||T1||/||T2|| : 6.1526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.947822 |
| 7 5 | 2 1 | 67 | | 0.253760 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041768 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084487 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033461 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036611 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4803 %
Double Excitation Contribution (+/-): 0.3723 % / 1.1474 %
||T1||/||T2|| : 8.0499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.845688 |
| 3 1 | 1 2 | 16 | | 0.479235 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024702 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029112 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9878 %
Double Excitation Contribution (+/-): 0.4220 % / 2.5903 %
||T1||/||T2|| : 5.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.488267 |
| 3 1 | 1 2 | 16 | | -0.842536 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035865 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057436 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041696 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045285 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034712
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.631347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425392 11.575498
2 0.605535 16.477435
3 0.631341 17.179661
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.771135352705400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4262 %
Double Excitation Contribution (+/-): 0.3133 % / 2.2604 %
||T1||/||T2|| : 6.1525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.947823 |
| 7 5 | 2 1 | 67 | | 0.253757 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041771 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084488 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033462 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036610 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197409
Printed all double excitations greater than 0.032086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4797 %
Double Excitation Contribution (+/-): 0.3724 % / 1.1479 %
||T1||/||T2|| : 8.0485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.845371 |
| 3 1 | 1 2 | 16 | | 0.479801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024692 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029108 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9883 %
Double Excitation Contribution (+/-): 0.4219 % / 2.5898 %
||T1||/||T2|| : 5.6748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.488720 |
| 3 1 | 1 2 | 16 | | -0.842270 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | -0.035866 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.057426 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.041679 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045272 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034709
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425456 11.577241
2 0.605646 16.480456
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425456 11.577245
2 0.605645 16.480452
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.796830795557952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4356 %
Double Excitation Contribution (+/-): 0.3123 % / 2.2521 %
||T1||/||T2|| : 6.1640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.947880 |
| 7 5 | 2 1 | 67 | | 0.253726 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041667 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084264 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033406 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036510 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.044611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197419
Printed all double excitations greater than 0.032028
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4847 %
Double Excitation Contribution (+/-): 0.3714 % / 1.1439 %
||T1||/||T2|| : 8.0618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.844791 |
| 3 1 | 1 2 | 16 | | 0.480881 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024624 |
| 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029008 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.028062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198479
Printed all double excitations greater than 0.024620
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425766 11.585674
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425766 11.585684
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.976710208245748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4869 %
Double Excitation Contribution (+/-): 0.3080 % / 2.2051 %
||T1||/||T2|| : 6.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.948199 |
| 7 5 | 2 1 | 67 | | 0.253521 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041226 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.082961 |
| 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.033071 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.036096 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.043785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197471
Printed all double excitations greater than 0.031705
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.852311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6813493374 18.5404586012
2 0.6866878766 18.6857276415
3 0.7363201497 20.0362904937
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.721126945739854
@@ 4 2 -108.715788406579307
@@ 4 3 -108.666156133490134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3900 %
Double Excitation Contribution : 6.6100 %
||T1||/||T2|| : 3.7588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.679813 |
| 3 2 | 1 1 | 17 | | 0.679813 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.052341 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.052341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193277
Printed all double excitations greater than 0.051420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0491 %
Double Excitation Contribution : 5.9509 %
||T1||/||T2|| : 3.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682368 |
| 3 2 | 1 1 | 17 | | -0.682368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010511 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010511 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014684 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011087 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010259 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014684 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010259 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026809 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014636 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036118 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015510 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014684 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010259 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011087 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014684 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010259 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017274 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017274 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017274 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017274 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035392 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010098 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026809 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036118 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014636 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015510 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035392 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010098 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009975 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043312 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016713 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043312 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020060 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034212 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023463 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020371 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030282 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009980 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020995 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009789 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009975 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043312 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020060 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034212 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023463 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043312 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016713 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020371 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030282 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009980 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020995 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009789 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016485 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010876 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016300 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009880 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.039378 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.017152 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016485 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010876 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010857 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016300 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009880 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.039378 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.017152 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010857 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010690 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010690 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039336 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018957 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040639 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016104 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013518 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012726 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010715 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039336 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.023175 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036420 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016104 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012230 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012726 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039336 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.023175 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036420 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016104 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012230 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039336 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018957 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040639 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016104 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013518 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.009758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3556 %
Double Excitation Contribution : 98.6444 %
||T1||/||T2|| : 0.1172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.106371 |
| 8 5 | 1 1 | 47 | | 0.026536 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.336491 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.863723 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214529 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.023286
Printed all double excitations greater than 0.198640
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.736320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681944 18.556632
2 0.687302 18.702432
3 0.740481 20.149517
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740481
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681926 18.556151
2 0.687283 18.701933
3 0.740337 20.145608
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.740337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.681927 18.556168
2 0.687284 18.701950
3 0.740342 20.145742
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.662133853651525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4724 %
Double Excitation Contribution : 6.5276 %
||T1||/||T2|| : 3.7841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680110 |
| 3 2 | 1 1 | 17 | | 0.680110 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051850 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193362
Printed all double excitations greater than 0.051099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1252 %
Double Excitation Contribution : 5.8748 %
||T1||/||T2|| : 4.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682641 |
| 3 2 | 1 1 | 17 | | -0.682641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010509 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010509 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014656 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010467 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011012 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010237 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014656 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010467 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010237 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026723 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014607 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035678 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015369 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014656 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010237 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010467 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011012 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014656 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010237 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010467 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017229 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017229 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017229 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017229 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.035032 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.010020 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026723 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035678 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014607 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015369 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.035032 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.010020 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009962 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043009 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012247 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016640 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043009 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019980 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033965 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023288 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020331 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030114 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009963 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020927 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009774 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009962 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043009 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019980 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033965 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023288 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043009 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012247 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016640 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020331 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030114 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009963 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020927 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009774 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016325 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010829 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016249 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009860 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038885 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016991 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016325 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010829 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010842 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016249 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009860 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038885 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016991 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010842 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010696 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010696 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038755 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018850 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040377 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016089 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013472 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012584 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010687 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038755 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022988 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036239 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016089 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012204 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012584 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038755 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022988 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036239 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016089 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012204 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038755 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018850 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040377 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016089 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013472 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194036
Printed all double excitations greater than 0.009695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4049 %
Double Excitation Contribution : 98.5951 %
||T1||/||T2|| : 0.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | -0.108788 |
| 8 5 | 1 1 | 47 | | 0.027082 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.340687 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.861617 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.214895 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.214895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.023706
Printed all double excitations greater than 0.198590
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682180 18.563065
2 0.687547 18.709101
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682179 18.563036
2 0.687546 18.709071
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.714930567195310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5053 %
Double Excitation Contribution : 6.4947 %
||T1||/||T2|| : 3.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680229 |
| 3 2 | 1 1 | 17 | | 0.680229 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193396
Printed all double excitations greater than 0.050969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1550 %
Double Excitation Contribution : 5.8450 %
||T1||/||T2|| : 4.0136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682747 |
| 3 2 | 1 1 | 17 | | -0.682747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010508 |
| 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010508 |
| 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014644 |
| 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.010466 |
| 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.010981 |
| 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.010230 |
| 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014644 |
| 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.010466 |
| 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.010230 |
| 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.026689 |
| 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | -0.014595 |
| 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035503 |
| 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | -0.015310 |
| 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014644 |
| 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.010230 |
| 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.010466 |
| 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.010981 |
| 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014644 |
| 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.010230 |
| 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.010466 |
| 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.017212 |
| 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.017212 |
| 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.017212 |
| 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.017212 |
| 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.034892 |
| 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | -0.009989 |
| 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.026689 |
| 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035503 |
| 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | 0.014595 |
| 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | 0.015310 |
| 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.034892 |
| 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | 0.009989 |
| 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.009957 |
| 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042889 |
| 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.012246 |
| 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016610 |
| 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042889 |
| 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019947 |
| 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.033866 |
| 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023218 |
| 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020314 |
| 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.030045 |
| 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | 0.009958 |
| 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020898 |
| 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.009766 |
| 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.009957 |
| 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042889 |
| 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019947 |
| 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.033866 |
| 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023218 |
| 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042889 |
| 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.012246 |
| 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016610 |
| 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020314 |
| 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.030045 |
| 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | -0.009958 |
| 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020898 |
| 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.009766 |
| 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.016271 |
| 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | 0.010813 |
| 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016228 |
| 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | 0.009851 |
| 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.038695 |
| 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | 0.016926 |
| 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.016271 |
| 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | -0.010813 |
| 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.010835 |
| 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016228 |
| 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | -0.009851 |
| 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.038695 |
| 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | -0.016926 |
| 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.010835 |
| 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010695 |
| 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010695 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.038525 |
| 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | -0.018808 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.040273 |
| 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.016082 |
| 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013454 |
| 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.012541 |
| 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010675 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.038525 |
| 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | -0.022914 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | -0.036166 |
| 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.016082 |
| 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012193 |
| 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.012541 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.038525 |
| 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | 0.022914 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | 0.036166 |
| 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.016082 |
| 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012193 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.038525 |
| 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | 0.018808 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.040273 |
| 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.016082 |
| 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013454 |
| 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194067
Printed all double excitations greater than 0.009671
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682201 18.563634
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.720275279930618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5053 %
Double Excitation Contribution : 6.4947 %
||T1||/||T2|| : 3.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680229 |
| 3 2 | 1 1 | 17 | | 0.680229 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.051590 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.051590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.193396
Printed all double excitations greater than 0.050969
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.835449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6755744749 18.3833165979
2 0.6869133397 18.6918628056
3 0.7111671561 19.3518427228
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.726901808281681
@@ 4 2 -108.715562943438840
@@ 4 3 -108.691309127018613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1190 %
Double Excitation Contribution (+/-): 0.2814 % / 1.5996 %
||T1||/||T2|| : 7.2224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696110 |
| 3 2 | 1 1 | 17 | | 0.696110 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038215 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198110
Printed all double excitations greater than 0.027430
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9369 %
Double Excitation Contribution (+/-): 0.3072 % / 1.7559 %
||T1||/||T2|| : 6.8899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696358 |
| 3 2 | 1 1 | 17 | | -0.696358 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.039166 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.039166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3268 %
Double Excitation Contribution (+/-): 0.7942 % / 98.8790 %
||T1||/||T2|| : 0.0573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.040064 |
| 3 2 | 1 1 | 17 | | -0.040064 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.326447 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.857401 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228296 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.011433
Printed all double excitations greater than 0.199673
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.711167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676210 18.400599
2 0.687565 18.709587
3 0.715759 19.476799
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676197 18.400252
2 0.687552 18.709246
3 0.715597 19.472383
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.715597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676197 18.400265
2 0.687553 18.709258
3 0.715603 19.472539
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.686873606996457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1635 %
Double Excitation Contribution (+/-): 0.2783 % / 1.5582 %
||T1||/||T2|| : 7.3110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696261 |
| 3 2 | 1 1 | 17 | | 0.696261 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036922 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198155
Printed all double excitations greater than 0.027104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9773 %
Double Excitation Contribution (+/-): 0.3036 % / 1.7191 %
||T1||/||T2|| : 6.9599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696500 |
| 3 2 | 1 1 | 17 | | -0.696500 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038256 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1945 %
Double Excitation Contribution (+/-): 0.7943 % / 99.0113 %
||T1||/||T2|| : 0.0441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.030802 |
| 3 2 | 1 1 | 17 | | -0.030802 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.331374 |
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.856272 |
| 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.228742 |
| 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.228742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.008820
Printed all double excitations greater than 0.199805
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676320 18.403614
2 0.687681 18.712759
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.687681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676320 18.403604
2 0.687681 18.712750
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.714795345672982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1666 %
Double Excitation Contribution (+/-): 0.2777 % / 1.5557 %
||T1||/||T2|| : 7.3173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696272 |
| 3 2 | 1 1 | 17 | | 0.696272 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036901 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198158
Printed all double excitations greater than 0.027081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9809 %
Double Excitation Contribution (+/-): 0.3030 % / 1.7161 %
||T1||/||T2|| : 6.9661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696512 |
| 3 2 | 1 1 | 17 | | -0.696512 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.038230 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.038230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197971
Printed all double excitations greater than 0.028419
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.676320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.676370 18.404972
Converged root to diff. -0.000050 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.726106000363941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1727 %
Double Excitation Contribution (+/-): 0.2775 % / 1.5498 %
||T1||/||T2|| : 7.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696292 |
| 3 2 | 1 1 | 17 | | 0.696292 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.036700 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.036700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198164
Printed all double excitations greater than 0.027036
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.616921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4094064274 11.1405155938
2 0.5675524002 15.4438864215
3 0.6078598457 16.5407078073
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.993069855748985
@@ 5 2 -108.834923882927285
@@ 5 3 -108.794616437436090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9129 %
Double Excitation Contribution : 4.0871 %
||T1||/||T2|| : 4.8443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673126 |
| 7 3 | 1 1 | 73 | | -0.673126 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9746 %
Double Excitation Contribution : 5.0254 %
||T1||/||T2|| : 4.3473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.353516 |
| 5 1 | 1 2 | 29 | | 0.355594 |
| 6 2 | 1 1 | 57 | | 0.577712 |
| 7 3 | 1 1 | 73 | | 0.577712 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058091 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194910
Printed all double excitations greater than 0.044835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5498 %
Double Excitation Contribution : 7.4502 %
||T1||/||T2|| : 3.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.874022 |
| 6 2 | 1 1 | 57 | | -0.239210 |
| 7 3 | 1 1 | 73 | | -0.239210 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057994 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074338 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098579 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054590
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409453 11.141772
2 0.567629 15.445975
3 0.607890 16.541520
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.794586579268042
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9129 %
Double Excitation Contribution : 4.0871 %
||T1||/||T2|| : 4.8443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673126 |
| 7 3 | 1 1 | 73 | | -0.673126 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.069026 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040544 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.069026 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195870
Printed all double excitations greater than 0.040433
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9762 %
Double Excitation Contribution : 5.0238 %
||T1||/||T2|| : 4.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.353530 |
| 5 1 | 1 2 | 29 | | 0.356202 |
| 6 2 | 1 1 | 57 | | 0.577529 |
| 7 3 | 1 1 | 73 | | 0.577529 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.058065 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.058065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044828
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5567 %
Double Excitation Contribution : 7.4433 %
||T1||/||T2|| : 3.5263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.873792 |
| 6 2 | 1 1 | 57 | | -0.239611 |
| 7 3 | 1 1 | 73 | | -0.239611 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057948 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.074261 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.098520 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.098520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.192413
Printed all double excitations greater than 0.054565
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409667 11.147615
2 0.567958 15.454928
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409666 11.147571
2 0.567956 15.454862
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.834520539841151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9233 %
Double Excitation Contribution : 4.0767 %
||T1||/||T2|| : 4.8508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673152 |
| 7 3 | 1 1 | 73 | | -0.673152 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.068767 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040487 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.068767 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195881
Printed all double excitations greater than 0.040382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9814 %
Double Excitation Contribution : 5.0186 %
||T1||/||T2|| : 4.3504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.354395 |
| 5 1 | 1 2 | 29 | | 0.358789 |
| 6 2 | 1 1 | 57 | | 0.576505 |
| 7 3 | 1 1 | 73 | | 0.576505 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057819 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044804
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410445 11.168790
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410442 11.168696
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.992034241856473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9556 %
Double Excitation Contribution : 4.0444 %
||T1||/||T2|| : 4.8709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.673221 |
| 7 3 | 1 1 | 73 | | -0.673221 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.067973 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.040339 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.067973 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.040339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040222
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.582629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3165836921 8.6146804806
2 0.3589519739 9.7675800740
3 0.5776061323 15.7174623868
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.085892591032959
@@ 5 2 -109.043524309268051
@@ 5 3 -108.824870150888813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3343 %
Double Excitation Contribution (+/-): 0.1651 % / 0.5006 %
||T1||/||T2|| : 12.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.669042 |
| 6 2 | 2 1 | 58 | | 0.208869 |
| 7 3 | 1 1 | 73 | | 0.669042 |
| 7 3 | 2 1 | 74 | | 0.208869 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004103 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004738 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004103 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004738 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003269 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003269 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004754 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004754 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2951 %
Double Excitation Contribution (+/-): 0.1215 % / 0.5835 %
||T1||/||T2|| : 11.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675415 |
| 7 3 | 1 1 | 73 | | -0.675415 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0513 %
Double Excitation Contribution (+/-): 0.3904 % / 1.5584 %
||T1||/||T2|| : 7.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.256918 |
| 5 1 | 1 2 | 29 | | 0.930285 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027919
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.577606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316593 8.614944
2 0.358967 9.767991
3 0.577600 15.717306
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.824875898245338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3343 %
Double Excitation Contribution (+/-): 0.1651 % / 0.5006 %
||T1||/||T2|| : 12.2157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.669042 |
| 6 2 | 2 1 | 58 | | 0.208870 |
| 7 3 | 1 1 | 73 | | 0.669042 |
| 7 3 | 2 1 | 74 | | 0.208870 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003372 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003372 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011243 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006230 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008466 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005507 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004102 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004739 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003542 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003694 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006548 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003821 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003537 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003435 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003542 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003821 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003537 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003694 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006548 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003435 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008466 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009082 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005507 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006056 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005570 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003711 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003356 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003285 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005496 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011243 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006230 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004102 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004739 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003270 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003270 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003760 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003687 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004146 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003533 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008307 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003398 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004120 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008307 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004120 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009343 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005380 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003932 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009343 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005380 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003932 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003533 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005393 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004561 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004049 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003817 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004389 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007989 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004326 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003969 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004271 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010684 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004753 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009882 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003578 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006422 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009882 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003578 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006422 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006529 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003684 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003760 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003687 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004146 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009343 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005380 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003533 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004120 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003817 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004389 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008307 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003398 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004120 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003932 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003533 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009343 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005380 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003932 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005393 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004561 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004049 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008307 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009882 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003578 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006422 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003969 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006529 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003684 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004271 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010684 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004753 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009882 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003578 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006422 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007989 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004326 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003542 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003542 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009082 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005496 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006056 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005570 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003711 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003356 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2951 %
Double Excitation Contribution (+/-): 0.1215 % / 0.5835 %
||T1||/||T2|| : 11.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675415 |
| 7 3 | 1 1 | 73 | | -0.675415 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003368 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003368 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011298 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006068 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011719 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004105 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007070 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005031 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008404 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003709 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007056 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004350 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004795 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004108 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003785 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004188 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003361 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003860 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006062 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004887 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003770 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003467 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003361 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004887 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003770 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003860 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006062 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003467 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006130 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003667 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011719 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005422 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004105 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008404 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003709 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007056 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004795 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004108 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003785 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004188 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007070 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011298 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006068 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005031 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004350 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003882 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003602 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004232 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003523 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008193 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003463 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004114 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009485 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005635 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003955 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004458 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003760 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005090 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004704 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004244 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004497 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004326 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008452 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004439 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004033 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005125 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004629 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011027 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004789 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009736 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003495 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006362 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004231 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003882 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003602 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004232 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004458 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003760 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004497 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004326 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008193 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003463 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004114 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003523 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009485 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005635 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003955 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005090 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004704 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004244 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004033 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005125 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004629 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011027 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004789 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009736 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003495 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006362 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008452 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004439 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004231 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004414 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005155 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003836 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (+) 27199 | 0.003362 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005137 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004993 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005609 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004058 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006009 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004127 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004414 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005155 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003836 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (+) 28063 | -0.003362 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005137 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006130 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004993 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003667 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005422 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005609 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004058 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006009 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0513 %
Double Excitation Contribution (+/-): 0.3904 % / 1.5584 %
||T1||/||T2|| : 7.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 1 | 89 | | 0.256918 |
| 5 1 | 1 2 | 29 | | 0.930285 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.029365 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.044061 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.044061 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.028380 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.028380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027919
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317104 8.628842
2 0.359688 9.787607
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317103 8.628810
2 0.359686 9.787557
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.042790185554537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3386 %
Double Excitation Contribution (+/-): 0.1643 % / 0.4971 %
||T1||/||T2|| : 12.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.668945 |
| 6 2 | 2 1 | 58 | | 0.209129 |
| 7 3 | 1 1 | 73 | | 0.668945 |
| 7 3 | 2 1 | 74 | | 0.209129 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003371 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003371 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011146 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006198 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008374 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005474 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004073 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004716 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003533 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003656 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006495 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003766 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003515 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003422 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003533 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003766 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003515 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003656 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006495 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003422 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008374 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009069 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005474 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006017 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005551 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003699 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003347 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003274 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005507 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011146 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006198 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004073 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004716 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003267 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003267 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003678 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003527 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008263 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003390 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008263 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009313 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005375 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003928 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009313 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005375 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003928 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003527 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005365 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004538 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004038 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003790 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004349 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007922 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004298 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003963 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004230 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010632 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004735 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009851 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003571 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006416 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009851 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003571 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006416 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006510 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003681 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003678 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009313 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005375 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003527 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003790 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004349 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008263 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003390 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003928 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003527 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009313 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005375 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003928 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005365 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004538 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004038 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008263 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009851 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003571 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006416 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003963 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006510 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003681 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004230 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010632 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004735 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009851 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003571 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006416 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007922 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004298 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004219 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003533 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003533 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009069 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005507 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006017 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005551 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003699 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003347 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2991 %
Double Excitation Contribution (+/-): 0.1205 % / 0.5804 %
||T1||/||T2|| : 11.9028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.675358 |
| 7 3 | 1 1 | 73 | | -0.675358 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003361 |
| 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003361 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011194 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006034 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011727 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004143 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007096 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005001 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008358 |
| 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003715 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007043 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004322 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004782 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004101 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003772 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003352 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003819 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006012 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004827 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003752 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003457 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003352 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004827 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003752 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003819 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006012 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003457 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006040 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003645 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011727 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005383 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004143 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008358 |
| 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003715 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007043 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004782 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004101 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003772 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007096 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011194 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006034 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005001 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004322 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003879 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003595 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004231 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003516 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008148 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003457 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004113 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009453 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005630 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003950 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004447 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003759 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005067 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004683 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004233 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004469 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004291 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008392 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004415 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004028 |
| 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005112 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004586 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010978 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004771 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009699 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003486 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006355 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004219 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003879 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003595 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004231 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004447 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003759 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004469 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004291 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008148 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003457 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004113 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003516 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009453 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005630 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003950 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005067 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004683 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004233 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004028 |
| 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005112 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004586 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010978 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004771 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009699 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003486 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006355 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008392 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004415 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004219 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004399 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005138 |
| 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | -0.003833 |
| 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005108 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004958 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005606 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004041 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005988 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004122 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004399 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005138 |
| 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | 0.003833 |
| 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005108 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006040 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004958 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003645 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005383 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005606 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004041 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005988 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.003349
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317198 8.631393
Converged root to diff. -0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.085278407710661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3394 %
Double Excitation Contribution (+/-): 0.1641 % / 0.4965 %
||T1||/||T2|| : 12.2626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.668943 |
| 6 2 | 2 1 | 58 | | 0.209136 |
| 7 3 | 1 1 | 73 | | 0.668943 |
| 7 3 | 2 1 | 74 | | 0.209136 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003370 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003370 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011129 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006192 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008358 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005468 |
| 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004070 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004710 |
| 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003531 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003650 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006486 |
| 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003757 |
| 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003512 |
| 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | -0.003420 |
| 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003531 |
| 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.003757 |
| 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003512 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003650 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006486 |
| 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003420 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008358 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009065 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005468 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006005 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005546 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003695 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003344 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003271 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005510 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011129 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006192 |
| 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004070 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004710 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003264 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003264 |
| 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003756 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003676 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004143 |
| 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003525 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008257 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003389 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.004119 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008257 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.004119 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.009307 |
| 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005374 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.003927 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009307 |
| 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.005374 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.003927 |
| 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003525 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005360 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004535 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004035 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003786 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004344 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007915 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004295 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003961 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004224 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010626 |
| 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004732 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009845 |
| 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003569 |
| 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006415 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009845 |
| 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003569 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006415 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006504 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003680 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004217 |
| 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003756 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003676 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004143 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009307 |
| 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.005374 |
| 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003525 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.004119 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003786 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004344 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008257 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003389 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004119 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.003927 |
| 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003525 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009307 |
| 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005374 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003927 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005360 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004535 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004035 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008257 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009845 |
| 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003569 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006415 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.003961 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006504 |
| 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003680 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004224 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010626 |
| 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004732 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009845 |
| 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003569 |
| 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006415 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007915 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004295 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004217 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003531 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003531 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009065 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005510 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006005 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005546 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003695 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003344 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003251
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.745428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3665309964 9.9738157674
2 0.6679476867 18.1757811356
3 0.7414589509 20.1761243880
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.035945286759286
@@ 6 2 -108.734528596419011
@@ 6 3 -108.661017332271896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5352 %
Double Excitation Contribution : 7.4648 %
||T1||/||T2|| : 3.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.933460 |
| 6 1 | 2 2 | 18 | | 0.215189 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154328 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098789 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056949 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192390
Printed all double excitations greater than 0.054644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3458 %
Double Excitation Contribution : 5.6542 %
||T1||/||T2|| : 4.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053946 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055451 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6272 %
Double Excitation Contribution : 11.3728 %
||T1||/||T2|| : 2.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.899575 |
| 6 1 | 2 2 | 18 | | -0.254712 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123846 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.135000 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071664 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068029 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188284
Printed all double excitations greater than 0.067447
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366537 9.973976
2 0.667965 18.176259
3 0.741469 20.176392
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.661007497013870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5358 %
Double Excitation Contribution : 7.4642 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.933462 |
| 6 1 | 2 2 | 18 | | 0.215196 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154322 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098785 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056947 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3458 %
Double Excitation Contribution : 5.6542 %
||T1||/||T2|| : 4.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053945 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057497 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.066104 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055450 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051934 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6322 %
Double Excitation Contribution : 11.3678 %
||T1||/||T2|| : 2.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.899607 |
| 6 1 | 2 2 | 18 | | -0.254693 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.123809 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.134963 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | 11162 | 0.071653 |
| 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.068001 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.093823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067432
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366671 9.977620
2 0.668357 18.186922
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366670 9.977606
2 0.668355 18.186877
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.734120813720281
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.933720 |
| 6 1 | 2 2 | 18 | | 0.215209 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.153693 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098310 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056798 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3852 %
Double Excitation Contribution : 5.6148 %
||T1||/||T2|| : 4.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.961969 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053764 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057156 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065864 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055014 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051676 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367202 9.992086
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367202 9.992069
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.035274494298648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7528 %
Double Excitation Contribution : 7.2472 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.934609 |
| 6 1 | 2 2 | 18 | | 0.215272 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.151486 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096742 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.056237 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.055569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192616
Printed all double excitations greater than 0.053841
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.733603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3173775200 8.6362816367
2 0.6593444289 17.9416745821
3 0.7288888393 19.8340742527
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.085098763126680
@@ 6 2 -108.743131854219953
@@ 6 3 -108.673587443837874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4189 %
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
||T1||/||T2|| : 7.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.956048 |
| 6 1 | 2 2 | 18 | | 0.250978 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031427 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055725 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3059 %
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
||T1||/||T2|| : 7.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967751 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030172 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4527 %
Double Excitation Contribution (+/-): 0.2834 % / 3.2639 %
||T1||/||T2|| : 5.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.876160 |
| 6 1 | 2 2 | 18 | | -0.394677 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044038 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055267 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060550 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067342 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037669
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317379 8.636312
2 0.659356 17.941993
3 0.728896 19.834279
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.673579920201504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4189 %
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
||T1||/||T2|| : 7.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.956049 |
| 6 1 | 2 2 | 18 | | 0.250979 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031426 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055724 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3059 %
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
||T1||/||T2|| : 7.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967747 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028759 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030171 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026665 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031403 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4542 %
Double Excitation Contribution (+/-): 0.2833 % / 3.2625 %
||T1||/||T2|| : 5.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.876176 |
| 6 1 | 2 2 | 18 | | -0.394652 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.044027 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.055250 |
| 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.060531 |
| 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.067325 |
| 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.051801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037661
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317525 8.640305
2 0.659711 17.951642
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317525 8.640304
2 0.659710 17.951619
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.742766392609582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4271 %
Double Excitation Contribution (+/-): 0.3004 % / 1.2725 %
||T1||/||T2|| : 7.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.956100 |
| 6 1 | 2 2 | 18 | | 0.250956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031331 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055520 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.3663 % / 1.3150 %
||T1||/||T2|| : 7.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.967716 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028597 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029932 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026536 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031231 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318176 8.658005
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318176 8.658001
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.084300574353804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4612 %
Double Excitation Contribution (+/-): 0.2945 % / 1.2442 %
||T1||/||T2|| : 7.9991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.956308 |
| 6 1 | 2 2 | 18 | | 0.250872 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030954 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054614 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.745428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3665309964 9.9738157674
2 0.6679476867 18.1757811356
3 0.7414589509 20.1761243880
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.035945286759301
@@ 7 2 -108.734528596418997
@@ 7 3 -108.661017332271641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5352 %
Double Excitation Contribution : 7.4648 %
||T1||/||T2|| : 3.5208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.933460 |
| 7 1 | 2 2 | 18 | | 0.215189 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098789 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154328 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056949 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192390
Printed all double excitations greater than 0.054644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3458 %
Double Excitation Contribution : 5.6542 %
||T1||/||T2|| : 4.0848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050759 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053946 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055451 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6272 %
Double Excitation Contribution : 11.3728 %
||T1||/||T2|| : 2.7916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.899575 |
| 7 1 | 2 2 | 18 | | -0.254712 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.135000 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123846 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093840 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071664 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188284
Printed all double excitations greater than 0.067447
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.741459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366537 9.973976
2 0.667965 18.176259
3 0.741469 20.176392
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.661007497013614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5358 %
Double Excitation Contribution : 7.4642 %
||T1||/||T2|| : 3.5210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.933462 |
| 7 1 | 2 2 | 18 | | 0.215196 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098785 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154322 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056947 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192391
Printed all double excitations greater than 0.054641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3458 %
Double Excitation Contribution : 5.6542 %
||T1||/||T2|| : 4.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.961779 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050758 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053945 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055450 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051934 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057497 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063667 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.066104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194264
Printed all double excitations greater than 0.047557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6322 %
Double Excitation Contribution : 11.3678 %
||T1||/||T2|| : 2.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.899607 |
| 7 1 | 2 2 | 18 | | -0.254693 |
+-----------------------------------------------------------------------------+
| 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.134963 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.123809 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.093823 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | 15659 | 0.071653 |
| 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.068001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.188289
Printed all double excitations greater than 0.067432
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.667965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366671 9.977620
2 0.668357 18.186922
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.668357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366670 9.977606
2 0.668355 18.186877
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.734120813720295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.933720 |
| 7 1 | 2 2 | 18 | | 0.215209 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098310 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.153693 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056798 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3852 %
Double Excitation Contribution : 5.6148 %
||T1||/||T2|| : 4.1000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.961969 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050357 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053764 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055014 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051676 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057156 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063339 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194304
Printed all double excitations greater than 0.047391
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367202 9.992086
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367202 9.992069
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.035274494298648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7528 %
Double Excitation Contribution : 7.2472 %
||T1||/||T2|| : 3.5775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.934609 |
| 7 1 | 2 2 | 18 | | 0.215272 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096742 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.151486 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.056237 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.055569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.192616
Printed all double excitations greater than 0.053841
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.733603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3173775200 8.6362816367
2 0.6593444289 17.9416745821
3 0.7288888393 19.8340742527
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.085098763126695
@@ 7 2 -108.743131854219925
@@ 7 3 -108.673587443837661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4189 %
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
||T1||/||T2|| : 7.8897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.956048 |
| 7 1 | 2 2 | 18 | | 0.250978 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055725 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3059 %
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
||T1||/||T2|| : 7.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967751 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030172 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4527 %
Double Excitation Contribution (+/-): 0.2834 % / 3.2639 %
||T1||/||T2|| : 5.2144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.876160 |
| 7 1 | 2 2 | 18 | | -0.394677 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044038 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060550 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055267 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051814 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196421
Printed all double excitations greater than 0.037669
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.728889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317379 8.636312
2 0.659356 17.941993
3 0.728896 19.834279
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.673579920201277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4189 %
Double Excitation Contribution (+/-): 0.3019 % / 1.2791 %
||T1||/||T2|| : 7.8898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.956049 |
| 7 1 | 2 2 | 18 | | 0.250979 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030722 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055724 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3059 %
Double Excitation Contribution (+/-): 0.3689 % / 1.3252 %
||T1||/||T2|| : 7.6177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967747 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030171 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026665 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026923 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028759 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198299
Printed all double excitations greater than 0.026031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4542 %
Double Excitation Contribution (+/-): 0.2833 % / 3.2625 %
||T1||/||T2|| : 5.2156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.876176 |
| 7 1 | 2 2 | 18 | | -0.394652 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.044027 |
| 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.060531 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.055250 |
| 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.051801 |
| 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.067325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196422
Printed all double excitations greater than 0.037661
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317525 8.640305
2 0.659711 17.951642
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.659711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317525 8.640304
2 0.659710 17.951619
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.742766392609582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4271 %
Double Excitation Contribution (+/-): 0.3004 % / 1.2725 %
||T1||/||T2|| : 7.9105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.956100 |
| 7 1 | 2 2 | 18 | | 0.250956 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030596 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055520 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.3663 % / 1.3150 %
||T1||/||T2|| : 7.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.967716 |
+-----------------------------------------------------------------------------+
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029932 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026536 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026757 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028597 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318176 8.658005
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318176 8.658001
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.084300574353819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4612 %
Double Excitation Contribution (+/-): 0.2945 % / 1.2442 %
||T1||/||T2|| : 7.9991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.956308 |
| 7 1 | 2 2 | 18 | | 0.250872 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030071 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054614 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198455
Printed all double excitations greater than 0.024810
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.851193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3941866694 10.7263649112
2 0.4080143416 11.1026350111
3 0.8392649522 22.8375610676
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.008289613751259
@@ 8 2 -108.994461941591055
@@ 8 3 -108.563211330967860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2821 %
Double Excitation Contribution : 2.7179 %
||T1||/||T2|| : 5.9828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.674443 |
| 7 2 | 1 1 | 17 | | -0.674443 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006688 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006688 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010093 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010466 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011686 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009960 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007104 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007812 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007805 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008210 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019023 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009974 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011959 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008303 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011049 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008194 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011686 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009960 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007104 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011959 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008303 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007812 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007805 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008210 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011049 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008194 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010093 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010466 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007416 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019023 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009974 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007049 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018693 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011088 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008201 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016741 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008201 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018693 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011088 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009829 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009697 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016741 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020093 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020093 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012890 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012890 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009137 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007049 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016741 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008201 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016741 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008201 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018693 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011088 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018693 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011088 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009829 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009697 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020093 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020094 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012890 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012890 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009137 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010093 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009858 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009444 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008647 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013242 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008631 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011178 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010466 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007789 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006988 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010727 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011959 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012287 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007104 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008745 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008303 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012339 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016782 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010004 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010093 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006988 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012339 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016782 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008631 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010004 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008647 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011178 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010466 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007788 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009858 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010727 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011959 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012287 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007104 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008745 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008303 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009444 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013241 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197263
Printed all double excitations greater than 0.006594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8544 %
Double Excitation Contribution : 4.1456 %
||T1||/||T2|| : 4.8085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673001 |
| 7 2 | 1 1 | 17 | | 0.673001 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070509 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040798 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070509 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1874 %
Double Excitation Contribution : 8.8126 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.653477 |
| 7 2 | 2 1 | 18 | | 0.653285 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063773 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063759 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.077066 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065410 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062515 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062531 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065432 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.077083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059372
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.839265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394252 10.728150
2 0.408093 11.104767
3 0.839338 22.839543
Converged root to diff. -0.000073 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.563138508079845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2828 %
Double Excitation Contribution : 2.7172 %
||T1||/||T2|| : 5.9835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.674444 |
| 7 2 | 1 1 | 17 | | -0.674444 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006687 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006687 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010092 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007665 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010462 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014790 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011688 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.009961 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010965 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007106 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007810 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007806 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008209 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007417 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019024 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011049 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010965 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009976 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011957 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008302 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011047 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008193 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014790 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011688 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.009961 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010965 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007106 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011957 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008302 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007810 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007806 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008209 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011047 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008193 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010092 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007665 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010462 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007417 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019024 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011049 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010965 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009976 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007934 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007048 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008401 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018691 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011087 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008202 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016737 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008202 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007663 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018691 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011087 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007663 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009827 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009695 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008769 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016737 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010166 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010166 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020091 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007127 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020091 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007127 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012889 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012889 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009134 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007934 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007048 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008401 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016737 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008202 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016737 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008202 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018691 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011087 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007663 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018691 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011087 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007663 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009827 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009695 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008769 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020091 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007127 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010166 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010166 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020091 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007127 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012889 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012889 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009134 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010092 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007665 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010965 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009862 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009447 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008646 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013237 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008629 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007160 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011168 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010462 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007786 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010965 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006992 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010724 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011957 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012278 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007102 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008741 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008302 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.012324 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016783 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010000 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010092 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007665 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010965 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006992 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.012324 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016783 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008629 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010000 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008646 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011168 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010462 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007786 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010965 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009862 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010724 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011957 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012278 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007102 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008741 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008302 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009447 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013237 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.006594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8573 %
Double Excitation Contribution : 4.1427 %
||T1||/||T2|| : 4.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673006 |
| 7 2 | 1 1 | 17 | | 0.673007 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.070444 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040779 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.070444 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2027 %
Double Excitation Contribution : 8.7973 %
||T1||/||T2|| : 3.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.653528 |
| 7 2 | 2 1 | 18 | | 0.653340 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.063732 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.063718 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.076973 |
| 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.065295 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.062455 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.062471 |
| 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.065315 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.076990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.191000
Printed all double excitations greater than 0.059320
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396278 10.783274
2 0.410453 11.169002
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396269 10.783033
2 0.410443 11.168719
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.992033400375561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3033 %
Double Excitation Contribution : 2.6967 %
||T1||/||T2|| : 6.0068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.674376 |
| 7 2 | 1 1 | 17 | | -0.674376 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006664 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006664 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010041 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014791 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011773 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010947 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007185 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007824 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007445 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019021 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010947 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010031 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011017 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008206 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014791 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011773 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010947 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007185 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007824 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011017 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008206 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010041 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007445 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019021 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010947 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010031 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007016 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018589 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008199 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016562 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008199 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018589 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009737 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009603 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008703 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016562 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010130 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010130 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019972 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007102 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019972 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007102 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012870 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012870 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007016 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016562 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008199 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016562 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008199 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018589 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018589 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009737 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009603 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008703 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019972 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007102 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010130 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010130 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019972 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007102 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012870 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012870 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010041 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010947 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009951 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009564 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008613 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013080 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008606 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007125 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010844 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007697 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010947 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007105 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010550 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012045 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007058 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008632 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011877 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016812 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009853 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010041 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010947 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007105 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011877 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016812 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008606 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009853 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008613 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010844 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007697 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010947 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009951 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010550 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012045 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007058 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008632 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009564 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013080 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9560 %
Double Excitation Contribution : 4.0440 %
||T1||/||T2|| : 4.8711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.673223 |
| 7 2 | 1 1 | 17 | | 0.673223 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067962 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.040343 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067962 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.040343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040220
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.396325 10.784543
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.006151592320478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3037 %
Double Excitation Contribution : 2.6963 %
||T1||/||T2|| : 6.0073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.674375 |
| 7 2 | 1 1 | 17 | | -0.674375 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.006663 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.006663 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010040 |
| 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007654 |
| 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010353 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.014795 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.011771 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010049 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010948 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007187 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007790 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007825 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008212 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.007448 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019019 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.011104 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010948 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010033 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011888 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008283 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011016 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008205 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.014795 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.011771 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010049 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010948 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007187 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011888 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008283 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007790 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007825 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008212 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011016 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008205 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010040 |
| 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007654 |
| 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010353 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.007448 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019019 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.011104 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010948 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010033 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007925 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007014 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008398 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018586 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.011074 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008200 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016561 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008200 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007652 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018586 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011074 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007652 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009736 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009600 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008702 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016561 |
| 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010129 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | -0.010129 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019971 |
| 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.007103 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019971 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.007103 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012871 |
| 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.012871 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009083 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007925 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007014 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008398 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016561 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008200 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016561 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008200 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018586 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011074 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007652 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018586 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.011074 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007652 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009736 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009600 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008702 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019971 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.007103 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | -0.010129 |
| 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010129 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019971 |
| 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.007103 |
| 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.012871 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012871 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009083 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010040 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007654 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010948 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009953 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009562 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013073 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008604 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007124 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.010838 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010353 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007696 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010948 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007108 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010549 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011888 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012039 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007057 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008628 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008283 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.011869 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016810 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009847 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010040 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007654 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010948 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007108 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.011869 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016810 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008604 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009847 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.010838 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010353 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007696 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010948 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009953 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010549 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011888 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012039 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007057 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008628 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008283 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009562 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013073 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197285
Printed all double excitations greater than 0.006568
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.842540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3579348167 9.7399018200
2 0.3870185128 10.5313094487
3 0.7913225959 21.5329831909
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.044541466418522
@@ 8 2 -109.015457770322698
@@ 8 3 -108.611153687249100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2896 %
Double Excitation Contribution (+/-): 0.1228 % / 0.5876 %
||T1||/||T2|| : 11.8225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675505 |
| 7 2 | 1 1 | 17 | | 0.675505 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003378 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003378 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003372 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005648 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004125 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005416 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004381 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007848 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007266 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004173 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005648 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004125 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005416 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004381 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003372 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006254 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007848 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003695 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007266 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005475 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004173 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003885 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003611 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009527 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005641 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003531 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004546 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004371 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003960 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004473 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005118 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004732 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004259 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008257 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008535 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004470 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004040 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005139 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004686 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011090 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004811 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004080 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009784 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003507 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006372 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004246 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003885 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003611 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008257 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004473 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009527 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005641 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003960 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005118 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004732 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003531 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004259 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004546 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004371 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009784 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003507 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004040 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005139 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004686 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011090 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004811 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004080 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006372 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008535 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004470 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004246 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004433 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005176 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003840 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003538 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004379 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006296 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004121 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003558 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004975 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003385 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005176 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003795 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005073 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006037 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003922 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006136 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003480 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004390 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004133 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008630 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006114 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004433 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005176 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003840 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005475 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008630 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006114 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004121 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004975 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003385 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005176 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003795 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003538 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005073 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006037 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003922 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006136 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003480 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004390 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004133 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006254 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003695 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004379 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006296 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7706 %
Double Excitation Contribution (+/-): 0.1525 % / 1.0769 %
||T1||/||T2|| : 8.9632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.678977 |
| 7 2 | 1 1 | 17 | | -0.678977 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.036185 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7382 %
Double Excitation Contribution (+/-): 0.8686 % / 94.3933 %
||T1||/||T2|| : 0.2230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.140604 |
| 6 3 | 2 1 | 34 | | -0.052057 |
| 7 2 | 2 1 | 18 | | -0.052071 |
| 8 1 | 1 2 | 9 | | 0.136219 |
| 8 1 | 2 2 | 10 | | 0.045882 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643725 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.043535
Printed all double excitations greater than 0.195204
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.791323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358152 9.745811
2 0.387330 10.539789
3 0.792804 21.573286
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.792804
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358147 9.745668
2 0.387323 10.539604
3 0.792762 21.572146
Converged root to diff. 0.000042 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.609714493667155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2907 %
Double Excitation Contribution (+/-): 0.1225 % / 0.5868 %
||T1||/||T2|| : 11.8313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675486 |
| 7 2 | 1 1 | 17 | | 0.675486 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003375 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003375 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004117 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005651 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004127 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005411 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004379 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007842 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007264 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006036 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004176 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004117 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005651 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004127 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005411 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004379 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006230 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007842 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003691 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007264 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005464 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006036 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004176 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003884 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003609 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004234 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009519 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005640 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003530 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004116 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004545 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004365 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003471 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003959 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004469 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003762 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005112 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004726 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004256 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008246 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008523 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004466 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004038 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005136 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004674 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.011079 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004807 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004076 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009776 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003505 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006370 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004242 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003884 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003609 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004234 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003471 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008246 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004116 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004469 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003762 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009519 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005640 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003959 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005112 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004726 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003530 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004256 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004545 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004365 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009776 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003505 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004038 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005136 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004674 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.011079 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004807 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004076 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006370 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008523 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004466 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004242 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004429 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005172 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003839 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003543 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004381 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006280 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004117 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003555 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004960 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (+) 21478 | 0.003382 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005170 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003791 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005614 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005066 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006033 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003911 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006124 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003477 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004380 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004132 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008603 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006115 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004429 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005172 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003839 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005464 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005614 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008603 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006115 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004117 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004960 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (+) 23270 | -0.003382 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005170 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003791 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003543 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005066 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006033 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003911 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006124 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003477 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004380 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004132 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006230 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003691 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004381 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006280 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.003369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7752 %
Double Excitation Contribution (+/-): 0.1522 % / 1.0726 %
||T1||/||T2|| : 8.9802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.678973 |
| 7 2 | 1 1 | 17 | | -0.678973 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035993 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.5721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8181 %
Double Excitation Contribution (+/-): 0.8652 % / 94.3167 %
||T1||/||T2|| : 0.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | -0.141746 |
| 6 3 | 2 1 | 34 | | -0.053569 |
| 7 2 | 2 1 | 18 | | -0.053568 |
| 8 1 | 1 2 | 9 | | 0.136658 |
| 8 1 | 2 2 | 10 | | 0.045905 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.643391 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.643391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.043900
Printed all double excitations greater than 0.195122
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359604 9.785311
2 0.389416 10.596546
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359598 9.785161
2 0.389409 10.596355
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.013067407252592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2987 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5807 %
||T1||/||T2|| : 11.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675361 |
| 7 2 | 1 1 | 17 | | 0.675361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8062 %
Double Excitation Contribution (+/-): 0.1499 % / 1.0438 %
||T1||/||T2|| : 9.0977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.678951 |
| 7 2 | 1 1 | 17 | | -0.678951 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034746 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021852
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359676 9.787275
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.042800533024831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2987 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5807 %
||T1||/||T2|| : 11.8989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.675361 |
| 7 2 | 1 1 | 17 | | 0.675361 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003362 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.003362 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003353 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004126 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005676 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004141 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005373 |
| 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003353 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004369 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.007779 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007255 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006035 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004190 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004126 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005676 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004141 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005373 |
| 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003353 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004369 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003353 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006052 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.007779 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003648 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007255 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005388 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006035 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004190 |
| 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003879 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003596 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004231 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009456 |
| 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.005631 |
| 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003517 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | 0.004113 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004473 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004294 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003457 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.003951 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004449 |
| 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003759 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005069 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004685 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004234 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008151 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008398 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004417 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004029 |
| 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005115 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004592 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010984 |
| 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004774 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004043 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009703 |
| 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003487 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006356 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004220 |
| 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003879 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003596 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004231 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003457 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008151 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | 0.004113 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004449 |
| 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003759 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009456 |
| 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.005631 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.003951 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005069 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004685 |
| 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003517 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004234 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004473 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004294 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009703 |
| 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003487 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004029 |
| 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005115 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004592 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010984 |
| 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004774 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004043 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006356 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008398 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004417 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004220 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004401 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.005140 |
| 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003833 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003576 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004400 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006199 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004096 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003535 |
| 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004834 |
| 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005111 |
| 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003754 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005606 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003360 |
| 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005004 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005990 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003824 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006017 |
| 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.003457 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004325 |
| 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004123 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008389 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006119 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004401 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.005140 |
| 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003833 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005388 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005606 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003360 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008389 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006119 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004096 |
| 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004834 |
| 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005111 |
| 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003754 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003576 |
| 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005004 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005990 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003824 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006017 |
| 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.003457 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004325 |
| 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004123 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006052 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003648 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004400 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006199 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003350
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9946035315
Total MP2 energy: -109.3856317591
Total CC2 energy: -109.3914766058
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5883373 | 16.00947 | 129125.121 | 94.63 |
| ^1Ag | 2 | 0.6830033 | 18.58546 | 149901.892 | 96.02 |
| ^1Ag | 3 | 0.7046510 | 19.17453 | 154653.015 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5490044 | 14.93917 | 120492.537 | 98.43 |
| ^3Ag | 2 | 0.6624858 | 18.02716 | 145398.834 | 98.70 |
| ^3Ag | 3 | 0.6841693 | 18.61719 | 150157.802 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 |
| ^1B3u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 |
| ^1B3u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 |
| ^3B3u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 |
| ^3B3u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5264768 | 14.32616 | 115548.297 | 93.26 |
| ^1B2u | 2 | 0.6322152 | 17.20345 | 138755.198 | 95.19 |
| ^1B2u | 3 | 0.6478756 | 17.62959 | 142192.267 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4322905 | 11.76322 | 94876.792 | 98.57 |
| ^3B2u | 2 | 0.6142850 | 16.71554 | 134819.966 | 98.64 |
| ^3B2u | 3 | 0.6437359 | 17.51694 | 141283.693 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7046511 | 19.17453 | 154653.049 | 96.85 |
| ^1B1g | 2 | 0.7095888 | 19.30889 | 155736.732 | 97.02 |
| ^1B1g | 3 | 0.9713353 | 26.43138 | 213183.458 | 95.09 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6973765 | 18.97658 | 153056.459 | 99.10 |
| ^3B1g | 2 | 0.7101903 | 19.32526 | 155868.749 | 99.01 |
| ^3B1g | 3 | 0.9643398 | 26.24102 | 211648.114 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4293855 | 11.68417 | 94239.219 | 97.75 |
| ^1B1u | 2 | 0.5842579 | 15.89847 | 128229.793 | 96.35 |
| ^1B1u | 3 | 0.6072138 | 16.52313 | 133268.015 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3333398 | 9.07064 | 73159.638 | 99.50 |
| ^3B1u | 2 | 0.3736918 | 10.16867 | 82015.870 | 99.47 |
| ^3B1u | 3 | 0.5781123 | 15.73124 | 126880.979 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 |
| ^1B2g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 |
| ^1B2g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 |
| ^3B2g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 |
| ^3B2g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3705926 | 10.08434 | 81335.670 | 95.39 |
| ^1B3g | 2 | 0.6867963 | 18.68868 | 150734.360 | 96.48 |
| ^1B3g | 3 | 0.7430561 | 20.21958 | 163081.959 | 93.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3230666 | 8.79109 | 70904.916 | 98.85 |
| ^3B3g | 2 | 0.6765702 | 18.41041 | 148489.997 | 98.85 |
| ^3B3g | 3 | 0.7370194 | 20.05532 | 161757.053 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4103561 | 11.16636 | 90062.744 | 98.08 |
| ^1Au | 2 | 0.4293855 | 11.68417 | 94239.218 | 97.75 |
| ^1Au | 3 | 0.8628380 | 23.47902 | 189371.042 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3736915 | 10.16866 | 82015.806 | 99.47 |
| ^3Au | 2 | 0.4096594 | 11.14740 | 89909.854 | 99.30 |
| ^3Au | 3 | 0.8540874 | 23.24090 | 187450.520 | 98.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8031392583
2 ^1Ag -108.7084733258
3 ^1Ag -108.6868256171
1 ^3Ag -108.8424722070
2 ^3Ag -108.7289907681
3 ^3Ag -108.7073073144
1 ^1B3u -108.8649998203
2 ^1B3u -108.7592614016
3 ^1B3u -108.7436009620
1 ^3B3u -108.9591861281
2 ^3B3u -108.7771916343
3 ^3B3u -108.7477407302
1 ^1B2u -108.8649998203
2 ^1B2u -108.7592614016
3 ^1B2u -108.7436009620
1 ^3B2u -108.9591861281
2 ^3B2u -108.7771916343
3 ^3B2u -108.7477407302
1 ^1B1g -108.6868254582
2 ^1B1g -108.6818878373
3 ^1B1g -108.4201412923
1 ^3B1g -108.6941000595
2 ^3B1g -108.6812863238
3 ^3B1g -108.4271368356
1 ^1B1u -108.9620911264
2 ^1B1u -108.8072186759
3 ^1B1u -108.7842628455
1 ^3B1u -109.0581367660
2 ^3B1u -109.0177848029
3 ^3B1u -108.8133643241
1 ^1B2g -109.0208840216
2 ^1B2g -108.7046803217
3 ^1B2g -108.6484205194
1 ^3B2g -109.0684100341
2 ^3B2g -108.7149063898
3 ^3B2g -108.6544572382
1 ^1B3g -109.0208840216
2 ^1B3g -108.7046803217
3 ^1B3g -108.6484205194
1 ^3B3g -109.0684100341
2 ^3B3g -108.7149063898
3 ^3B3g -108.6544572382
1 ^1Au -108.9811205444
2 ^1Au -108.9620911305
3 ^1Au -108.5286386425
1 ^3Au -109.0177850933
2 ^3Au -108.9818171629
3 ^3Au -108.5373891848
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.3914766058
Total CCSD energy: -109.3826116610
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5948875 | 16.18771 | 130562.712 | 94.01 |
| ^1Ag | 2 | 0.6797777 | 18.49769 | 149193.965 | 94.17 |
| ^1Ag | 3 | 0.6919425 | 18.82871 | 151863.819 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5529724 | 15.04714 | 121363.412 | 98.51 |
| ^3Ag | 2 | 0.6623093 | 18.02235 | 145360.087 | 98.48 |
| ^3Ag | 3 | 0.6756119 | 18.38434 | 148279.672 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 |
| ^1B3u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 |
| ^1B3u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 |
| ^3B3u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 |
| ^3B3u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5152412 | 14.02043 | 113082.378 | 87.99 |
| ^1B2u | 2 | 0.6342857 | 17.25979 | 139209.613 | 95.56 |
| ^1B2u | 3 | 0.6419008 | 17.46701 | 140880.931 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4273156 | 11.62785 | 93784.934 | 98.19 |
| ^3B2u | 2 | 0.6127365 | 16.67341 | 134480.119 | 98.79 |
| ^3B2u | 3 | 0.6382761 | 17.36838 | 140085.415 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6919425 | 18.82871 | 151863.821 | 95.13 |
| ^1B1g | 2 | 0.6976053 | 18.98281 | 153106.669 | 95.69 |
| ^1B1g | 3 | 0.8523106 | 23.19255 | 187060.561 | 5.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6858139 | 18.66194 | 150518.745 | 98.77 |
| ^3B1g | 2 | 0.6975739 | 18.98195 | 153099.783 | 98.58 |
| ^3B1g | 3 | 0.8354490 | 22.73372 | 183359.868 | 1.08 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4154138 | 11.30398 | 91172.794 | 96.47 |
| ^1B1u | 2 | 0.5830130 | 15.86459 | 127956.566 | 95.54 |
| ^1B1u | 3 | 0.6169213 | 16.78728 | 135398.572 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3165534 | 8.61386 | 69475.445 | 99.41 |
| ^3B1u | 2 | 0.3609326 | 9.82148 | 79215.545 | 99.37 |
| ^3B1u | 3 | 0.5826289 | 15.85414 | 127872.254 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 |
| ^1B2g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 |
| ^1B2g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 |
| ^3B2g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 |
| ^3B2g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3694257 | 10.05259 | 81079.579 | 94.24 |
| ^1B3g | 2 | 0.6792607 | 18.48362 | 149080.494 | 95.64 |
| ^1B3g | 3 | 0.7454282 | 20.28413 | 163602.574 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3200100 | 8.70791 | 70234.074 | 98.75 |
| ^3B3g | 2 | 0.6696232 | 18.22137 | 146965.305 | 98.72 |
| ^3B3g | 3 | 0.7336031 | 19.96236 | 161007.269 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3999285 | 10.88261 | 87774.166 | 97.49 |
| ^1Au | 2 | 0.4154141 | 11.30399 | 91172.848 | 96.47 |
| ^1Au | 3 | 0.8511926 | 23.16213 | 186815.177 | 93.95 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3609327 | 9.82148 | 79215.561 | 99.37 |
| ^3Au | 2 | 0.3943079 | 10.72966 | 86540.581 | 98.99 |
| ^3Au | 3 | 0.8425404 | 22.92669 | 184916.251 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7877241668
2 ^1Ag -108.7028339324
3 ^1Ag -108.6906691835
1 ^3Ag -108.8296392635
2 ^3Ag -108.7203023648
3 ^3Ag -108.7069997579
1 ^1B3u -108.8673704323
2 ^1B3u -108.7483259870
3 ^1B3u -108.7407109010
1 ^3B3u -108.9552960565
2 ^3B3u -108.7698751477
3 ^3B3u -108.7443355392
1 ^1B2u -108.8673704323
2 ^1B2u -108.7483259870
3 ^1B2u -108.7407109010
1 ^3B2u -108.9552960565
2 ^3B2u -108.7698751477
3 ^3B2u -108.7443355392
1 ^1B1g -108.6906691733
2 ^1B1g -108.6850063421
3 ^1B1g -108.5303010233
1 ^3B1g -108.6967977925
2 ^3B1g -108.6850377141
3 ^3B1g -108.5471626216
1 ^1B1u -108.9671978438
2 ^1B1u -108.7995986421
3 ^1B1u -108.7656903666
1 ^3B1u -109.0660582381
2 ^3B1u -109.0216790775
3 ^3B1u -108.7999827962
1 ^1B2g -109.0131859130
2 ^1B2g -108.7033509458
3 ^1B2g -108.6371834767
1 ^3B2g -109.0626016693
2 ^3B2g -108.7129884563
3 ^3B2g -108.6490085569
1 ^1B3g -109.0131859130
2 ^1B3g -108.7033509458
3 ^1B3g -108.6371834767
1 ^3B3g -109.0626016693
2 ^3B3g -108.7129884563
3 ^3B3g -108.6490085569
1 ^1Au -108.9826831314
2 ^1Au -108.9671975937
3 ^1Au -108.5314190782
1 ^3Au -109.0216790031
2 ^3Au -108.9883037559
3 ^3Au -108.5400712202
Total SCF energy: -108.9946035315
Total RSTAR energy: -109.3826116610
Total CC3 energy: -109.4024762831
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5896328 | 16.04472 | 129409.431 | 92.03 |
| ^1Ag | 2 | 0.6729706 | 18.31246 | 147699.965 | 91.23 |
| ^1Ag | 3 | 0.6822045 | 18.56373 | 149726.577 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5485531 | 14.92689 | 120393.499 | 98.09 |
| ^3Ag | 2 | 0.6579411 | 17.90349 | 144401.376 | 98.06 |
| ^3Ag | 3 | 0.6675467 | 18.16487 | 146509.554 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 |
| ^1B3u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 |
| ^1B3u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 |
| ^3B3u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 |
| ^3B3u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5076766 | 13.81458 | 111422.140 | 81.68 |
| ^1B2u | 2 | 0.6259359 | 17.03258 | 137377.054 | 94.95 |
| ^1B2u | 3 | 0.6350353 | 17.28019 | 139374.129 | 92.28 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4257661 | 11.58568 | 93444.851 | 97.49 |
| ^3B2u | 2 | 0.6056455 | 16.48045 | 132923.819 | 98.48 |
| ^3B2u | 3 | 0.6313409 | 17.17966 | 138563.317 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6822010 | 18.56363 | 149725.812 | 93.51 |
| ^1B1g | 2 | 0.6875457 | 18.70907 | 150898.841 | 94.16 |
| ^1B1g | 3 | 0.7403424 | 20.14574 | 162486.380 | 1.40 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6763703 | 18.40497 | 148446.117 | 98.17 |
| ^3B1g | 2 | 0.6876809 | 18.71275 | 150928.519 | 97.98 |
| ^3B1g | 3 | 0.7156027 | 19.47254 | 157056.632 | 0.19 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4104420 | 11.16870 | 90081.615 | 95.96 |
| ^1B1u | 2 | 0.5679557 | 15.45486 | 124651.876 | 94.98 |
| ^1B1u | 3 | 0.6078897 | 16.54152 | 133416.367 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.3171979 | 8.63139 | 69616.886 | 99.34 |
| ^3B1u | 2 | 0.3596861 | 9.78756 | 78941.973 | 99.30 |
| ^3B1u | 3 | 0.5776004 | 15.71731 | 126768.630 | 98.05 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 |
| ^1B2g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 |
| ^1B2g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 |
| ^3B2g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 |
| ^3B2g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3672018 | 9.99207 | 80591.476 | 92.75 |
| ^1B3g | 2 | 0.6683555 | 18.18688 | 146687.069 | 94.39 |
| ^1B3g | 3 | 0.7414688 | 20.17639 | 162733.587 | 88.63 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3181757 | 8.65800 | 69831.496 | 98.46 |
| ^3B3g | 2 | 0.6597099 | 17.95162 | 144789.584 | 98.32 |
| ^3B3g | 3 | 0.7288964 | 19.83428 | 159974.259 | 96.45 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3963247 | 10.78454 | 86983.215 | 97.30 |
| ^1Au | 2 | 0.4104429 | 11.16872 | 90081.800 | 95.96 |
| ^1Au | 3 | 0.8393378 | 22.83954 | 184213.347 | 91.20 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3596758 | 9.78728 | 78939.702 | 99.30 |
| ^3Au | 2 | 0.3894089 | 10.59635 | 85465.369 | 98.81 |
| ^3Au | 3 | 0.7927618 | 21.57215 | 173991.100 | 4.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8128435266
2 ^1Ag -108.7295057194
3 ^1Ag -108.7202717951
1 ^3Ag -108.8539231334
2 ^3Ag -108.7445351961
3 ^3Ag -108.7349296315
1 ^1B3u -108.8947996548
2 ^1B3u -108.7765403644
3 ^1B3u -108.7674410188
1 ^3B3u -108.9767102082
2 ^3B3u -108.7968307956
3 ^3B3u -108.7711353527
1 ^1B2u -108.8947996548
2 ^1B2u -108.7765403644
3 ^1B2u -108.7674410188
1 ^3B2u -108.9767102082
2 ^3B2u -108.7968307956
3 ^3B2u -108.7711353527
1 ^1B1g -108.7202752799
2 ^1B1g -108.7149305672
3 ^1B1g -108.6621338537
1 ^3B1g -108.7261060004
2 ^3B1g -108.7147953457
3 ^3B1g -108.6868736070
1 ^1B1u -108.9920342419
2 ^1B1u -108.8345205398
3 ^1B1u -108.7945865793
1 ^3B1u -109.0852784077
2 ^3B1u -109.0427901856
3 ^3B1u -108.8248758982
1 ^1B2g -109.0352744943
2 ^1B2g -108.7341208137
3 ^1B2g -108.6610074970
1 ^3B2g -109.0843005744
2 ^3B2g -108.7427663926
3 ^3B2g -108.6735799202
1 ^1B3g -109.0352744943
2 ^1B3g -108.7341208137
3 ^1B3g -108.6610074970
1 ^3B3g -109.0843005744
2 ^3B3g -108.7427663926
3 ^3B3g -108.6735799202
1 ^1Au -109.0061515923
2 ^1Au -108.9920334004
3 ^1Au -108.5631385081
1 ^3Au -109.0428005330
2 ^3Au -109.0130674073
3 ^3Au -108.6097144937
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 42483.778 10664.793
Date and time (Linux) : Fri Jan 24 10:43:10 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 48 minutes 9 seconds
Total wall time used in DALTON: 2 hours 57 minutes 46 seconds
Date and time (Linux) : Fri Jan 24 10:43:10 2020
Host name : nazare121
Reference in New Issue Copy Permalink