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BSE-PES/Data/diatomics/N2/QZ/n2_n2-18.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 07:44:31 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 0.90000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.352441 0.000000 1.000000 0.000000
IC 6.352441 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79556.66 MHz ( 2.653724 cm-1)
@ Nuclear repulsion energy : 27.222222222222 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 3.87 seconds
Total CPU time used in HERMIT: 4.25 seconds
Total wall time used in HERMIT: 1.12 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
-15.739570 -1.408941 -0.438186
Huckel EHT eigenvalues for symmetry : 2
-0.678470
Huckel EHT eigenvalues for symmetry : 3
-0.678470
Huckel EHT eigenvalues for symmetry : 5
-15.712937 -0.799365 -0.178601
Huckel EHT eigenvalues for symmetry : 6
-0.338930
Huckel EHT eigenvalues for symmetry : 7
-0.338930
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:44:33 2020
Host name : nazare116
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.26 seconds
WALL time used in FORMSUP is 0.26 seconds
@ 1 -108.444564937 3.85D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.001471
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.909638496 8.75D-01 -4.65D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.980497
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.934431453 1.47D-01 -2.48D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.990116
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.936053495 3.26D-02 -1.62D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989573
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.936150352 4.15D-03 -9.69D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989815
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.936152308 4.26D-04 -1.96D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989805
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.936152325 5.70D-05 -1.67D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989810
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.936152325 9.20D-06 -3.89D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.989809
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.936152325 8.25D-07 -1.05D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.936152325332 8.25D-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 -15.62866584 -1.57650595 -0.64605523 0.29125283 0.39038539
0.76895686 1.07471726 1.23915183 1.64071647 2.53919277
2.62212361 3.04763378 3.05097785 3.42383187 4.93175402
6.67900788 6.84059697 7.13869011 7.34802746 8.86311797
8.92457332 9.06228922 9.15336987
2 B3u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
25.99037305
3 B2u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050
2.75936917 3.14033685 3.75542371 6.74833414 7.37269696
8.57682421 8.69457486 8.77139941 10.66206364 12.38688087
25.99037305
4 B1g 0.76895686 2.53919277 3.05097785 6.84059697 7.34802746
8.86311797 9.06228922 10.43485511
5 B1u -15.61895551 -0.72872661 0.28049573 0.60249520 0.97456771
1.16055278 1.37102239 1.80918033 2.65508052 3.05600671
3.41113010 3.59709957 3.95168318 4.64446331 6.43164722
7.22277647 7.49772909 8.28819390 8.77446123 9.69365733
9.82932955 11.25137554
6 B2g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
27.09963840
7 B3g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817
3.03034599 3.47970813 5.27650548 7.76582703 8.56814473
8.87621838 9.05185941 10.17006179 13.72196856 19.37176893
27.09963840
8 Au 1.16055278 3.05600671 3.95168318 7.49772909 8.28819390
9.69365733 11.25137554 12.70227522
E(LUMO) : 0.21967999 au (symmetry 6)
- E(HOMO) : -0.64605523 au (symmetry 1)
------------------------------------------
gap : 0.86573522 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.607 0.345
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.936152325332
@ Nuclear repulsion: 27.222222222222
@ Electronic energy: -136.158374547554
@ Final gradient norm: 0.000000824846
Date and time (Linux) : Fri Jan 24 07:44:33 2020
Host name : nazare116
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0157 0.0036 0.0919 0.0087 0.0000 0.1450
2 N :s 0.0113 0.6843 0.2201 0.1165 -0.0091 0.0000 0.9122
3 N :s 0.0001 0.0024 -0.0271 -0.8391 -0.4458 -0.0000 -2.2187
4 N :s -0.0041 -0.1272 0.0676 -0.1652 -0.2325 -0.0000 0.5672
5 N :s -0.0039 -0.1499 0.2212 3.1332 0.4997 -0.0000 3.1369
6 N :pz -0.0092 -0.4416 0.7246 -0.1835 0.1557 -0.0000 -0.1451
7 N :pz 0.0034 0.0070 -0.0020 0.2381 -0.4100 0.0000 -0.0532
8 N :pz 0.0046 0.1599 -0.1389 -0.9953 2.0833 0.0000 1.1414
9 N :pz 0.0022 0.0969 -0.0795 0.1237 -2.1029 0.0000 -1.7129
10 N :dxx -0.0006 -0.0010 0.0015 -0.0311 -0.0077 -0.0795 -0.0655
11 N :dyy -0.0006 -0.0010 0.0015 -0.0311 -0.0077 0.0795 -0.0655
12 N :dzz -0.0005 0.0076 -0.0049 -0.0252 0.0053 -0.0000 0.0091
13 N :dxx -0.0004 -0.0079 0.0054 -0.0518 -0.0030 0.3485 -0.1014
14 N :dyy -0.0004 -0.0079 0.0054 -0.0518 -0.0030 -0.3485 -0.1014
15 N :dzz 0.0017 0.0135 -0.0148 -0.0986 -0.1199 0.0000 -0.4291
16 N :dxx 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 -0.3186 -1.2829
17 N :dyy 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 0.3186 -1.2829
18 N :dzz 0.0002 0.0050 -0.0133 -0.5819 0.1081 0.0000 -0.0029
19 N :fxxz -0.0000 0.0000 -0.0007 0.0077 -0.0144 0.0024 -0.0050
20 N :fyyz -0.0000 0.0000 -0.0007 0.0077 -0.0144 -0.0024 -0.0050
21 N :fzzz -0.0002 -0.0023 0.0015 0.0059 -0.0106 0.0000 -0.0049
22 N :fxxz -0.0001 -0.0052 0.0048 0.1094 -0.2070 -0.0015 -0.0599
23 N :fyyz -0.0001 -0.0052 0.0048 0.1094 -0.2070 0.0015 -0.0599
24 N :fzzz -0.0002 -0.0071 0.0059 0.1016 -0.2787 -0.0000 -0.2713
25 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 -0.0333 -0.0249
26 N :g500 -0.0001 0.0008 -0.0006 -0.0194 -0.0096 -0.0000 -0.0497
27 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 -0.0349 -0.0194
28 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 0.0333 -0.0249
29 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 0.0349 -0.0194
30 N :g500 -0.0002 0.0004 -0.0001 -0.0039 0.0085 -0.0000 0.0248
Orbital 8 9 10 11 12 13
1 N :s 0.1826 -0.0715 -0.0000 0.1922 0.3733 0.0000
2 N :s 1.0458 -0.3273 -0.0000 0.4792 0.8993 -0.0000
3 N :s -0.8797 -0.6179 0.0000 -5.1318 -3.2097 0.0000
4 N :s 2.4904 -4.3216 0.0000 5.1969 6.7193 -0.0000
5 N :s 1.8799 0.9661 0.0000 2.3104 1.9933 -0.0000
6 N :pz 0.5118 0.3634 0.0000 0.0617 -0.3494 -0.0000
7 N :pz 0.4704 4.0602 0.0000 -0.5027 0.1227 0.0000
8 N :pz -2.6555 -15.3304 -0.0000 3.9279 -1.7202 -0.0000
9 N :pz 1.2414 -0.6010 0.0000 -1.4468 0.7195 0.0000
10 N :dxx -0.0425 0.0035 0.1399 -0.0987 -0.1336 -0.1318
11 N :dyy -0.0425 0.0035 -0.1399 -0.0987 -0.1336 0.1318
12 N :dzz -0.0864 0.1163 0.0000 -0.0059 -0.1865 -0.0000
13 N :dxx -0.1024 0.1156 -0.9225 -0.1806 -0.3404 0.9268
14 N :dyy -0.1024 0.1156 0.9225 -0.1806 -0.3404 -0.9268
15 N :dzz 0.1289 -0.9049 -0.0000 -1.1559 0.2057 0.0000
16 N :dxx -0.4789 -0.6127 0.2317 -1.3154 -0.8429 -0.1669
17 N :dyy -0.4789 -0.6127 -0.2317 -1.3154 -0.8429 0.1669
18 N :dzz -1.7143 2.5845 -0.0000 0.0977 -1.8026 0.0000
19 N :fxxz 0.0204 0.0750 -0.0177 -0.0323 0.0269 -0.0318
20 N :fyyz 0.0204 0.0750 0.0177 -0.0323 0.0269 0.0318
21 N :fzzz 0.0150 0.0718 0.0000 -0.0193 0.0228 0.0000
22 N :fxxz 0.2642 1.6849 0.2030 -0.3920 0.2465 0.2711
23 N :fyyz 0.2642 1.6849 -0.2030 -0.3920 0.2465 -0.2711
24 N :fzzz 0.4378 1.3440 0.0000 -0.9634 0.5783 -0.0000
25 N :g500 -0.0101 -0.0092 0.0685 -0.0491 -0.0356 -0.0618
26 N :g500 -0.0202 -0.0184 0.0000 -0.0983 -0.0712 -0.0000
27 N :g500 -0.0383 0.0466 0.0742 -0.0309 -0.1049 -0.0568
28 N :g500 -0.0101 -0.0092 -0.0685 -0.0491 -0.0356 0.0618
29 N :g500 -0.0383 0.0466 -0.0742 -0.0309 -0.1049 0.0568
30 N :g500 -0.0430 0.1168 0.0000 0.0644 -0.1002 -0.0000
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
2 N :px -0.0140 0.7133 -0.5772 -2.0786 -0.0000 0.4608 1.9999
3 N :px -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
4 N :px -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
5 N :dxz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
6 N :dxz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
7 N :dxz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
8 N :fxxx 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
9 N :fxyy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
10 N :fxzz 0.0038 0.0191 -0.0058 -0.0625 0.0000 -0.0219 0.0885
11 N :fxxx -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
12 N :fxyy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
13 N :fxzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
14 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
15 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
Orbital 8 9 10 11
1 N :px 0.2545 -0.0000 -0.6072 -2.6624
2 N :px 0.7474 -0.0000 0.4593 0.7193
3 N :px -0.8422 0.0000 -1.3546 2.9895
4 N :px -0.0788 0.0000 0.2709 0.5246
5 N :dxz 0.0769 0.0000 -1.4696 0.7150
6 N :dxz -0.6062 -0.0000 6.1568 -3.8100
7 N :dxz 0.6930 0.0000 -0.7423 0.5930
8 N :fxxx -0.0082 0.0190 -0.0179 0.0189
9 N :fxyy -0.0082 -0.0570 -0.0179 0.0189
10 N :fxzz 0.0827 0.0000 0.0588 0.4938
11 N :fxxx 0.3057 -0.0277 0.1906 -0.1503
12 N :fxyy 0.3057 0.0830 0.1906 -0.1503
13 N :fxzz -0.7017 -0.0000 0.3236 -0.7315
14 N :g500 0.0211 -0.1242 -0.4921 0.3268
15 N :g500 0.0211 0.3726 -0.4921 0.3268
16 N :g500 0.0523 0.0000 -0.7874 0.5034
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863
2 N :py -0.0140 0.7133 -0.5772 -2.0786 0.0000 0.4608 1.9999
3 N :py -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760
4 N :py -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674
5 N :dyz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276
6 N :dyz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370
7 N :dyz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403
8 N :fxxy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719
9 N :fyyy 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719
10 N :fyzz 0.0038 0.0191 -0.0058 -0.0625 -0.0000 -0.0219 0.0885
11 N :fxxy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184
12 N :fyyy -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184
13 N :fyzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325
14 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109
15 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109
16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160
Orbital 8 9 10 11
1 N :py 0.2545 -0.0000 -0.6072 -2.6624
2 N :py 0.7474 0.0000 0.4593 0.7193
3 N :py -0.8422 0.0000 -1.3546 2.9895
4 N :py -0.0788 0.0000 0.2709 0.5246
5 N :dyz 0.0769 0.0000 -1.4696 0.7150
6 N :dyz -0.6062 -0.0000 6.1568 -3.8100
7 N :dyz 0.6930 0.0000 -0.7423 0.5930
8 N :fxxy -0.0082 -0.0570 -0.0179 0.0189
9 N :fyyy -0.0082 0.0190 -0.0179 0.0189
10 N :fyzz 0.0827 0.0000 0.0588 0.4938
11 N :fxxy 0.3057 0.0830 0.1906 -0.1503
12 N :fyyy 0.3057 -0.0277 0.1906 -0.1503
13 N :fyzz -0.7017 -0.0000 0.3236 -0.7315
14 N :g500 0.0211 0.3726 -0.4921 0.3268
15 N :g500 0.0211 -0.1242 -0.4921 0.3268
16 N :g500 0.0523 0.0000 -0.7874 0.5034
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1591 -0.2797 -0.2637 0.0000 0.7239 2.4128 -0.7861
2 N :dxy -0.6970 1.8450 1.8535 -0.0000 -3.1323 -9.2636 3.0202
3 N :dxy 0.6372 -0.4634 -0.3338 0.0000 0.2885 0.6579 -0.1967
4 N :fxyz -0.0048 0.0354 -0.0637 0.0000 -0.3554 0.3244 0.6810
5 N :fxyz 0.0030 -0.4060 0.5422 -0.0000 0.1545 -0.2202 -0.3266
6 N :g500 0.0666 -0.1369 -0.1235 0.1947 0.2578 0.9501 -0.3871
7 N :g500 0.0666 -0.1369 -0.1235 -0.1947 0.2578 0.9501 -0.3871
8 N :g500 0.0697 -0.1484 -0.1136 0.0000 0.6178 0.9354 0.0047
Orbital 8
1 N :dxy -1.9853
2 N :dxy 12.6949
3 N :dxy -0.6379
4 N :fxyz -0.0761
5 N :fxyz 0.0594
6 N :g500 -1.4277
7 N :g500 -1.4277
8 N :g500 -1.3911
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7092 -0.0029 0.0129 0.0957 -0.0202 0.0000 0.1324
2 N :s 0.0091 0.5993 0.2665 0.2621 0.2945 0.0000 0.6162
3 N :s 0.0010 0.0046 0.0788 -1.4571 -0.0814 -0.0000 -2.4233
4 N :s -0.0010 0.0472 7.6387 -5.6821 -17.4808 -0.0000 -13.3967
5 N :s -0.0045 0.0094 12.0859 33.4030 -14.8546 -0.0000 21.6526
6 N :pz -0.0072 0.3612 0.0851 -0.1187 -0.0288 -0.0000 0.7154
7 N :pz 0.0040 0.0024 0.6925 -0.4240 -1.4972 -0.0000 -1.4556
8 N :pz -0.0005 -0.0732 -8.4435 3.0270 18.8594 0.0000 14.3205
9 N :pz 0.0019 -0.0120 -5.1207 -8.2549 5.4241 0.0000 -4.1951
10 N :dxx -0.0006 0.0019 -0.0031 -0.0389 0.0161 0.0743 -0.0605
11 N :dyy -0.0006 0.0019 -0.0031 -0.0389 0.0161 -0.0743 -0.0605
12 N :dzz -0.0005 0.0008 -0.0165 -0.0188 0.0259 -0.0000 0.0064
13 N :dxx -0.0000 0.0007 -0.0378 -0.0633 0.1026 -0.3347 -0.0699
14 N :dyy -0.0000 0.0007 -0.0378 -0.0633 0.1026 0.3347 -0.0699
15 N :dzz 0.0006 -0.0004 0.4036 -0.3676 -0.8920 -0.0000 -1.0390
16 N :dxx 0.0003 0.0094 0.0447 -1.7844 -0.0144 0.6645 -2.5261
17 N :dyy 0.0003 0.0094 0.0447 -1.7844 -0.0144 -0.6645 -2.5261
18 N :dzz 0.0006 0.0077 1.4994 -1.8818 -3.4989 -0.0000 -3.7876
19 N :fxxz -0.0000 0.0005 0.0153 -0.0097 -0.0332 0.0057 -0.0349
20 N :fyyz -0.0000 0.0005 0.0153 -0.0097 -0.0332 -0.0057 -0.0349
21 N :fzzz -0.0001 0.0001 -0.0129 0.0100 0.0277 0.0000 0.0297
22 N :fxxz 0.0003 0.0053 0.4477 -0.2237 -0.9788 -0.0755 -0.8670
23 N :fyyz 0.0003 0.0053 0.4477 -0.2237 -0.9788 0.0755 -0.8670
24 N :fzzz 0.0003 0.0044 0.2924 -0.1828 -0.6277 -0.0000 -0.6326
25 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 0.0295 -0.0219
26 N :g500 -0.0001 0.0006 -0.0034 -0.0297 0.0111 0.0000 -0.0439
27 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 0.0412 -0.0065
28 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 -0.0295 -0.0219
29 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 -0.0412 -0.0065
Orbital 8 9 10 11 12
1 N :s -0.1863 -0.0599 0.0000 -0.3407 -0.0376
2 N :s -1.3176 -0.1905 0.0000 -0.6097 -0.1951
3 N :s 2.3097 2.6217 -0.0000 7.6081 1.8165
4 N :s -19.9333 35.1637 0.0000 -20.0202 -1.3636
5 N :s -26.1979 -0.3146 0.0000 -24.4837 4.8347
6 N :pz 0.5902 0.9351 0.0000 -0.4012 -0.0682
7 N :pz -1.1500 4.6496 0.0000 0.3072 0.2329
8 N :pz 18.9668 -45.7449 -0.0000 7.0322 -4.2192
9 N :pz 6.8503 -1.9324 -0.0000 5.5204 -1.2035
10 N :dxx 0.0591 0.0301 -0.1100 0.1774 -0.0098
11 N :dyy 0.0591 0.0301 0.1100 0.1774 -0.0098
12 N :dzz 0.0766 -0.0509 -0.0000 0.1172 0.0859
13 N :dxx 0.2155 -0.1145 0.8066 0.5511 0.2655
14 N :dyy 0.2155 -0.1145 -0.8066 0.5511 0.2655
15 N :dzz -0.4642 2.6470 0.0000 0.7886 0.0335
16 N :dxx 1.7733 1.8535 -0.6361 3.0391 -0.3027
17 N :dyy 1.7733 1.8535 0.6361 3.0391 -0.3027
18 N :dzz -2.0145 7.0629 0.0000 0.8153 0.5044
19 N :fxxz -0.0241 0.0996 -0.0214 0.0062 -0.0059
20 N :fyyz -0.0241 0.0996 0.0214 0.0062 -0.0059
21 N :fzzz 0.0169 -0.0802 -0.0000 -0.0019 0.0363
22 N :fxxz -0.8106 2.8110 0.4908 0.1169 1.1044
23 N :fyyz -0.8106 2.8110 -0.4908 0.1169 1.1044
24 N :fzzz -0.4824 1.9420 0.0000 0.2321 0.1517
25 N :g500 0.0272 0.0110 -0.0514 0.0720 -0.0047
26 N :g500 0.0544 0.0220 -0.0000 0.1439 -0.0095
27 N :g500 0.0515 -0.0365 -0.0997 0.0940 0.0074
28 N :g500 0.0272 0.0110 0.0514 0.0720 -0.0047
29 N :g500 0.0515 -0.0365 0.0997 0.0940 0.0074
30 N :g500 0.0049 0.0136 -0.0000 0.0247 0.0502
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
2 N :px 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
3 N :px -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
4 N :px 1.1803 -2.6326 2.1455 0.4565 -1.7934 -0.0000 -0.5223
5 N :dxz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
6 N :dxz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 -0.0000 -0.2433
7 N :dxz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
8 N :fxxx 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
9 N :fxyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
10 N :fxzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
11 N :fxxx 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
12 N :fxyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
13 N :fxzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
Orbital 8 9 10
1 N :px -0.4704 1.9256 -0.0000
2 N :px -1.1315 0.4430 -0.0000
3 N :px -0.7383 -1.0471 0.0000
4 N :px -0.8738 0.1296 -0.0000
5 N :dxz 0.3515 -0.0716 -0.0000
6 N :dxz 0.6742 -1.0619 -0.0000
7 N :dxz 2.3175 -1.2805 -0.0000
8 N :fxxx -0.0339 -0.0055 0.0496
9 N :fxyy -0.0339 -0.0055 -0.1487
10 N :fxzz -0.0574 0.1831 0.0000
11 N :fxxx -0.2597 0.2345 -0.0878
12 N :fxyy -0.2597 0.2345 0.2633
13 N :fxzz -1.6477 1.1037 -0.0000
14 N :g500 0.1955 0.1322 0.1839
15 N :g500 0.1955 0.1322 -0.5517
16 N :g500 0.2748 -0.4067 -0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887
2 N :py 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326
3 N :py -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788
4 N :py 1.1803 -2.6326 2.1455 0.4565 -1.7934 0.0000 -0.5223
5 N :dyz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397
6 N :dyz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 0.0000 -0.2433
7 N :dyz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357
8 N :fxxy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998
9 N :fyyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998
10 N :fyzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538
11 N :fxxy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444
12 N :fyyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444
13 N :fyzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800
14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149
15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149
16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917
Orbital 8 9 10
1 N :py -0.4704 1.9256 -0.0000
2 N :py -1.1315 0.4430 -0.0000
3 N :py -0.7383 -1.0471 0.0000
4 N :py -0.8738 0.1296 -0.0000
5 N :dyz 0.3515 -0.0716 -0.0000
6 N :dyz 0.6742 -1.0619 0.0000
7 N :dyz 2.3175 -1.2805 -0.0000
8 N :fxxy -0.0339 -0.0055 -0.1487
9 N :fyyy -0.0339 -0.0055 0.0496
10 N :fyzz -0.0574 0.1831 0.0000
11 N :fxxy -0.2597 0.2345 0.2633
12 N :fyyy -0.2597 0.2345 -0.0878
13 N :fyzz -1.6477 1.1037 -0.0000
14 N :g500 0.1955 0.1322 -0.5517
15 N :g500 0.1955 0.1322 0.1839
16 N :g500 0.2748 -0.4067 -0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1487 -0.2199 0.0490 0.0000 -0.8740 0.6779 -0.6780
2 N :dxy -0.6694 1.6132 -1.0157 -0.0000 2.9512 0.2084 4.3586
3 N :dxy 1.3289 -1.2722 -0.4829 0.0000 -0.9297 -0.0356 -0.4266
4 N :fxyz 0.0113 -0.0429 -0.0697 -0.0000 -0.3126 -0.3611 0.8703
5 N :fxyz -0.1509 0.9816 1.4393 -0.0000 1.1995 0.5344 0.4216
6 N :g500 0.0590 -0.1027 0.0107 0.2151 -0.2724 -0.1104 -0.4719
7 N :g500 0.0590 -0.1027 0.0107 -0.2151 -0.2724 -0.1104 -0.4719
8 N :g500 0.0824 -0.1994 -0.0470 0.0000 -0.9909 -0.1743 -1.1659
Orbital 8
1 N :dxy -3.8025
2 N :dxy 19.1309
3 N :dxy -1.0657
4 N :fxyz -0.0868
5 N :fxyz -0.9222
6 N :g500 -2.0169
7 N :g500 -2.0169
8 N :g500 -1.6044
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Fri Jan 24 07:44:33 2020
Host name : nazare116
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3822218897937404
Iter. 1: Coupled cluster CC2 energy : -109.3820636980204455
Iter. 2: Coupled cluster CC2 energy : -109.3857966857291899
Iter. 3: Coupled cluster CC2 energy : -109.3863112813664458
Iter. 4: Coupled cluster CC2 energy : -109.3862492366956474
Iter. 5: Coupled cluster CC2 energy : -109.3862462828085853
Iter. 6: Coupled cluster CC2 energy : -109.3862483338955087
Iter. 7: Coupled cluster CC2 energy : -109.3862482380176147
Iter. 8: Coupled cluster CC2 energy : -109.3862481816408376
Iter. 9: Coupled cluster CC2 energy : -109.3862481841786121
CC2 energy converged to within 0.10D-07 is -109.386248184179
Final 2-norm of the CC vector function: 4.58007149D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total MP2 energy: -109.3822218898
Total CC2 energy: -109.3862481842
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6072139292 16.5231315247
2 0.6846542466 18.6303897547
3 0.7138764964 19.4255676230
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.779034254992823
@@ 1 2 -108.701593937598531
@@ 1 3 -108.672371687742555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0776 %
Double Excitation Contribution : 4.9224 %
||T1||/||T2|| : 4.3949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.956472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052186 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.083142 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052250 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.083142 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052250 |
| 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.195016
Printed all double excitations greater than 0.044373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1256 %
Double Excitation Contribution : 3.8744 %
||T1||/||T2|| : 4.9810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.586541 |
| 2 2 | 1 1 | 82 | | 0.254977 |
| 3 3 | 1 1 | 97 | | 0.254977 |
| 5 5 | 1 2 | 140 | | 0.680027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.040970 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.046589 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.044450 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.048687 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.048686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.196087
Printed all double excitations greater than 0.039367
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5598 %
Double Excitation Contribution : 6.4402 %
||T1||/||T2|| : 3.8115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.714907 |
| 5 5 | 1 2 | 140 | | 0.640988 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.083947 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.083948 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.075485 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.075485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.193453
Printed all double excitations greater than 0.050755
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.140
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5621266177 15.2962433691
2 0.6571356604 17.8815709340
3 0.7060856289 19.2135673342
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.824121566470865
@@ 1 2 -108.729112523748228
@@ 1 3 -108.680162555239164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6985 %
Double Excitation Contribution (+/-): 0.4396 % / 0.8619 %
||T1||/||T2|| : 8.7084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.953937 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.025872 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.025872 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036349 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.023620 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036349 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.023620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.198694
Printed all double excitations greater than 0.022816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6863 %
Double Excitation Contribution (+/-): 0.3764 % / 0.9373 %
||T1||/||T2|| : 8.6673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.666218 |
| 5 5 | 1 2 | 140 | | 0.709535 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.026319 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.026319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198682
Printed all double excitations greater than 0.022923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9211 %
Double Excitation Contribution (+/-): 0.6972 % / 1.3817 %
||T1||/||T2|| : 6.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.643029 |
| 2 2 | 1 1 | 82 | | -0.353597 |
| 3 3 | 1 1 | 97 | | -0.353522 |
| 5 5 | 1 2 | 140 | | 0.515343 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.037981 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.037982 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032123 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5541310161 15.0786719825
2 0.6360423954 17.3075939960
3 0.6904277233 18.7874940476
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.832117168050218
@@ 2 2 -108.750205788745319
@@ 2 3 -108.695820460890573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6613 %
Double Excitation Contribution : 5.3387 %
||T1||/||T2|| : 4.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942974 |
| 6 5 | 2 2 | 98 | | 0.197724 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.110965 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.058190 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.087381 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | 0.053748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3520 %
Double Excitation Contribution : 4.6480 %
||T1||/||T2|| : 4.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965527 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077744 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049839 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.078535 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.049706 |
| 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8215 %
Double Excitation Contribution : 3.1785 %
||T1||/||T2|| : 5.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.966553 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.037242 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.066624 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035657
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4595308470 12.5044704337
2 0.6240195751 16.9804364138
3 0.6810747347 18.5329862814
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.926717337191477
@@ 2 2 -108.762228609032405
@@ 2 3 -108.705173449486949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.3018 % / 0.8655 %
||T1||/||T2|| : 9.2013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.942422 |
| 6 5 | 2 2 | 98 | | 0.298939 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.027715 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.021745 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.027729 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.038763 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.024377 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.4509 % / 1.0086 %
||T1||/||T2|| : 8.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.273276 |
| 2 1 | 1 3 | 31 | | 0.943446 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.030458 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.026529 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038082 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9227 %
Double Excitation Contribution (+/-): 0.3053 % / 0.7720 %
||T1||/||T2|| : 9.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.933135 |
| 2 1 | 1 3 | 31 | | -0.279820 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.023186 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020758
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5541310161 15.0786719825
2 0.6360423954 17.3075939960
3 0.6904277233 18.7874940476
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.832117168050189
@@ 3 2 -108.750205788745291
@@ 3 3 -108.695820460890573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6613 %
Double Excitation Contribution : 5.3387 %
||T1||/||T2|| : 4.2108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942974 |
| 7 5 | 2 2 | 98 | | 0.197724 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.087381 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.053748 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.110965 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.058190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194588
Printed all double excitations greater than 0.046211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3520 %
Double Excitation Contribution : 4.6480 %
||T1||/||T2|| : 4.5293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965527 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.067202 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.078535 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.049706 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.077744 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.049839 |
| 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.043677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195297
Printed all double excitations greater than 0.043119
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8215 %
Double Excitation Contribution : 3.1785 %
||T1||/||T2|| : 5.5192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.966553 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.037242 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050588 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.066624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035657
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4595308470 12.5044704337
2 0.6240195751 16.9804364138
3 0.6810747347 18.5329862814
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.926717337191448
@@ 3 2 -108.762228609032377
@@ 3 3 -108.705173449486963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8327 %
Double Excitation Contribution (+/-): 0.3018 % / 0.8655 %
||T1||/||T2|| : 9.2013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.942422 |
| 7 5 | 2 2 | 98 | | 0.298939 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038763 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.024377 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.027715 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | -0.021745 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.022049 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.027729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198829
Printed all double excitations greater than 0.021609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5405 %
Double Excitation Contribution (+/-): 0.4509 % / 1.0086 %
||T1||/||T2|| : 8.2169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.273276 |
| 3 1 | 1 3 | 31 | | 0.943446 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.030458 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.026529 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037720 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198535
Printed all double excitations greater than 0.024162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9227 %
Double Excitation Contribution (+/-): 0.3053 % / 0.7720 %
||T1||/||T2|| : 9.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.933135 |
| 3 1 | 1 3 | 31 | | -0.279820 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024096 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.023186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198920
Printed all double excitations greater than 0.020758
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7358199202 20.0226785590
2 0.7404964116 20.1499323615
3 0.9828623159 26.7450441033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.650428263937016
@@ 4 2 -108.645751772603901
@@ 4 3 -108.403385868282811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 20.0227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9883 %
Double Excitation Contribution : 3.0117 %
||T1||/||T2|| : 5.6749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.693001 |
| 3 2 | 1 1 | 25 | | 0.693001 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043084 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040965 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040965 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.043084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.196965
Printed all double excitations greater than 0.034708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1109 %
Double Excitation Contribution : 2.8891 %
||T1||/||T2|| : 5.7977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.693562 |
| 3 2 | 1 1 | 25 | | 0.693562 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.038236 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.038236 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.038236 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.038236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197090
Printed all double excitations greater than 0.033994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5506 %
Double Excitation Contribution : 4.4494 %
||T1||/||T2|| : 4.6341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.975855 |
+-----------------------------------------------------------------------------+
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.048510 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.074323 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | 0.047559 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.074323 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | 0.047559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042187
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7280047622 19.8100172897
2 0.7412691140 20.1709586645
3 0.9729593553 26.4755708388
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.658243422021485
@@ 4 2 -108.644979070161412
@@ 4 3 -108.413288828840479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1101 %
Double Excitation Contribution (+/-): 0.2356 % / 0.6543 %
||T1||/||T2|| : 10.5531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.699292 |
| 3 2 | 1 1 | 25 | | 0.699292 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006118 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.004363 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004685 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006586 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005311 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.004506 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004879 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008772 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.005664 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008980 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.004708 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004685 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006586 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.004506 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005311 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006118 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.004363 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004246 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007138 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008554 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007138 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004246 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006977 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.009247 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004879 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.008772 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008980 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.005664 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.004708 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006977 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009247 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.010250 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.014900 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008960 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009740 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008201 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.009373 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.009866 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.012918 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004795 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005655 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005860 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.008910 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004588 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.004619 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017617 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006007 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009217 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005247 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006929 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004715 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016549 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | -0.004262 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004061 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011032 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009733 |
| 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.003820 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016549 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004061 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009733 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.009866 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.012918 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004795 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005655 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.005860 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.008910 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004588 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.004619 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005247 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006929 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004715 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017617 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006007 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009217 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.010250 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.014900 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008960 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009740 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008201 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.009373 |
| 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | 0.003820 |
| 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.004262 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011032 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.003919 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008683 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.004564 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.003919 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008683 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.004564 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006842 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007763 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004391 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.009540 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005184 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.004079 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.007763 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004391 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006842 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.009540 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005184 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.004079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.003773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0259 %
Double Excitation Contribution (+/-): 0.2461 % / 0.7280 %
||T1||/||T2|| : 10.0828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.700428 |
| 3 2 | 1 1 | 25 | | 0.700428 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020399 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.020399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199024
Printed all double excitations greater than 0.019739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6365 %
Double Excitation Contribution (+/-): 0.3870 % / 0.9764 %
||T1||/||T2|| : 8.5054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.988717 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.026719 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.026719 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.036926 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.023793 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.036926 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.023793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023354
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5176344687 14.0855504079
2 0.6027998607 16.4030186119
3 0.6405104533 17.4291760357
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.868613715486134
@@ 5 2 -108.783448323452859
@@ 5 3 -108.745737730862089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7872 %
Double Excitation Contribution : 2.2128 %
||T1||/||T2|| : 6.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.670345 |
| 7 3 | 1 1 | 101 | | -0.670345 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032033 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7038 %
Double Excitation Contribution : 4.2962 %
||T1||/||T2|| : 4.7198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.271835 |
| 5 1 | 1 3 | 57 | | 0.864751 |
| 6 2 | 1 1 | 85 | | -0.241925 |
| 7 3 | 1 1 | 101 | | -0.241925 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.059003 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.056057 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.061126 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.046429 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.061126 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.046429 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | -0.046805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195657
Printed all double excitations greater than 0.041454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8184 %
Double Excitation Contribution : 5.1816 %
||T1||/||T2|| : 4.2777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.699405 |
| 5 1 | 1 3 | 57 | | -0.387980 |
| 6 2 | 1 1 | 85 | | -0.375195 |
| 7 3 | 1 1 | 101 | | -0.375195 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.055221 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.066579 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.051344 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.055221 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.066579 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.051344 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.072042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194749
Printed all double excitations greater than 0.045526
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4263542813 11.6016901580
2 0.4659732551 12.6797772759
3 0.5861882241 15.9509929854
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.959893902879244
@@ 5 2 -108.920274929084172
@@ 5 3 -108.800059960075203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5078 %
Double Excitation Contribution (+/-): 0.1515 % / 0.3406 %
||T1||/||T2|| : 14.2188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.651199 |
| 6 2 | 2 1 | 86 | | 0.254117 |
| 7 3 | 1 1 | 101 | | 0.651199 |
| 7 3 | 2 1 | 102 | | 0.254117 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007281 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008344 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006542 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003565 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.002977 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004250 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003220 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003483 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | -0.003917 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.002963 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004365 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003336 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | 0.002982 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | -0.003020 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010265 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005786 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003026 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003220 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003483 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003565 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004250 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | -0.003917 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.002963 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004365 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003336 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.002982 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003020 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005786 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003378 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003084 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008344 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007758 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006542 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005319 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010265 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007281 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.005112 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.002947 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.002977 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005024 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (+) 16953 | -0.002921 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003026 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003095 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003196 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003037 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003196 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003037 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003338 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.006917 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004953 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.006917 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004953 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.002853 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.002853 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005642 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.002929 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004121 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003796 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.003027 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003248 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005642 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.002929 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003458 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.002973 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.005459 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.002984 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.006785 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.002858 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003142 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.002892 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.003115 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.004699 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005997 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003483 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.006785 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.002858 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.004699 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003009 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003338 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.006917 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004953 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006917 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004953 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.002853 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.002853 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004121 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003796 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003027 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003248 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005642 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.002929 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005642 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002929 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.006785 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.002858 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.004699 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005997 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003483 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003458 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.002973 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005459 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002984 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006785 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.002858 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003142 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.002892 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003115 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004699 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003009 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003220 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003220 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007758 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005319 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.005112 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.002947 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005024 |
| 8 2 1 3 | 3 2 3 1 | 19 41 | (+) 56825 | 0.002921 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003378 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003095 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199507
Printed all double excitations greater than 0.002806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.1302 % / 0.3898 %
||T1||/||T2|| : 13.8305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.662002 |
| 6 2 | 2 1 | 86 | | -0.233173 |
| 7 3 | 1 1 | 101 | | 0.662002 |
| 7 3 | 2 1 | 102 | | 0.233173 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007551 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003739 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.009481 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006246 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003612 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004315 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006132 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.003390 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.005777 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003395 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003616 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003935 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003530 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003258 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003774 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003320 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003568 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003469 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.004803 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003421 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (+) 14087 | -0.003287 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003420 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010704 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003361 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004809 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.003301 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003320 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003568 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003612 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004315 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003616 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003469 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004803 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003421 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (+) 16759 | 0.003287 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003420 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003361 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004809 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003935 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003258 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003774 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007579 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003739 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003022 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.009481 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006857 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006246 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010704 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007551 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006132 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | 0.003656 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.003390 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.005777 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003395 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | -0.003301 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003530 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003396 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.006924 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005069 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004129 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003735 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004282 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003980 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003113 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003341 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005343 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.002903 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003241 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.003797 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003044 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003308 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004657 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005972 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003232 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.006459 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003296 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.003318 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.004585 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.002947 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.002977 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003396 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004129 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003735 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.006924 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005069 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004282 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003980 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003113 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003341 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.005343 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.002903 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.002947 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003308 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003044 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003241 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.003797 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004657 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.005972 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003232 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.006459 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003296 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.003318 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.004585 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.002977 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003715 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003404 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003087 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.003249 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003752 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003269 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003577 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003715 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003404 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003087 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.003249 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007579 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003022 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006857 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003752 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003656 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003269 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7653 %
Double Excitation Contribution (+/-): 0.3802 % / 0.8545 %
||T1||/||T2|| : 8.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.309552 |
| 5 1 | 1 3 | 57 | | 0.917264 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034182 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198761
Printed all double excitations greater than 0.022224
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4348764555 11.8335903142
2 0.7130293260 19.4025149420
3 0.7277397773 19.8028066846
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.951371728688983
@@ 6 2 -108.673218858206852
@@ 6 3 -108.658508406892992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7636 %
Double Excitation Contribution : 4.2364 %
||T1||/||T2|| : 4.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.940834 |
| 6 1 | 2 3 | 34 | | 0.251030 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072598 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.046411 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050909 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9171 %
Double Excitation Contribution : 5.0829 %
||T1||/||T2|| : 4.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.960138 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.053376 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.086604 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.085548 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.053363 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.054562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4779 %
Double Excitation Contribution : 3.5221 %
||T1||/||T2|| : 5.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.970192 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.061394 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.054777 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.055537 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.043008 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.045696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037535
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3839778701 10.4485693519
2 0.7022518352 19.1092444995
3 0.7255963546 19.7444811854
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.002270314062031
@@ 6 2 -108.683996348988188
@@ 6 3 -108.660651829613471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.2939 % / 0.7420 %
||T1||/||T2|| : 9.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.945527 |
| 6 1 | 2 3 | 34 | | 0.296748 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034734 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.022308 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024544 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.024443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.4035 % / 1.0109 %
||T1||/||T2|| : 8.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.848504 |
| 5 2 | 1 1 | 49 | | -0.451688 |
| 6 1 | 2 3 | 34 | | -0.199853 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.025829 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036356 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.030203 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.037019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.3908 % / 0.9661 %
||T1||/||T2|| : 8.5265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.459698 |
| 5 2 | 1 1 | 49 | | 0.871866 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029490 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.024521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023297
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4348764555 11.8335903142
2 0.7130293260 19.4025149420
3 0.7277397773 19.8028066846
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.951371728688954
@@ 7 2 -108.673218858206823
@@ 7 3 -108.658508406893006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7636 %
Double Excitation Contribution : 4.2364 %
||T1||/||T2|| : 4.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.940834 |
| 7 1 | 2 3 | 34 | | 0.251030 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092677 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050909 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.046411 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9171 %
Double Excitation Contribution : 5.0829 %
||T1||/||T2|| : 4.3213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.960138 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.053363 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.085548 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.086604 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.053376 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058447 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.054562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194851
Printed all double excitations greater than 0.045091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4779 %
Double Excitation Contribution : 3.5221 %
||T1||/||T2|| : 5.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.970192 |
+-----------------------------------------------------------------------------+
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.055537 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.043008 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.045696 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.054777 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.061394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196446
Printed all double excitations greater than 0.037535
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no.100
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3839778701 10.4485693519
2 0.7022518352 19.1092444995
3 0.7255963546 19.7444811854
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.002270314062002
@@ 7 2 -108.683996348988160
@@ 7 3 -108.660651829613471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9640 %
Double Excitation Contribution (+/-): 0.2939 % / 0.7420 %
||T1||/||T2|| : 9.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.945527 |
| 7 1 | 2 3 | 34 | | 0.296748 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024544 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.022308 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.024443 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.1092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.4035 % / 1.0109 %
||T1||/||T2|| : 8.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.848504 |
| 5 3 | 1 1 | 57 | | -0.451688 |
| 7 1 | 2 3 | 34 | | -0.199853 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.030203 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.037019 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.025829 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023785
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.3908 % / 0.9661 %
||T1||/||T2|| : 8.5265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.459698 |
| 5 3 | 1 1 | 57 | | 0.871866 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.024521 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023297
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5015829292 13.6487657998
2 0.5176343816 14.0855480371
3 0.9185803187 24.9958419809
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.884665254972461
@@ 8 2 -108.868613802610852
@@ 8 3 -108.467667865441285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1033 %
Double Excitation Contribution : 1.8967 %
||T1||/||T2|| : 7.1919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.665912 |
| 6 3 | 2 1 | 42 | | 0.211902 |
| 7 2 | 1 1 | 25 | | -0.665910 |
| 7 2 | 2 1 | 26 | | -0.211901 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.007077 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | 0.006360 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007247 |
| 5 3 1 2 | 1 12 2 1 | 29 36 | 5979 | 0.005560 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008123 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007175 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006610 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.006929 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.006228 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006692 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.007380 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010687 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007957 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007601 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006632 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015107 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008237 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007601 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008670 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007330 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.006929 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.006228 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006692 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015107 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008237 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007601 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008670 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.007380 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010687 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007957 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007601 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006632 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007330 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008123 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007175 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006610 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.007077 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.006360 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007247 |
| 1 2 5 3 | 1 3 2 1 | 144 42 | 7114 | -0.005560 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007015 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.014737 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010407 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.014737 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.010407 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008950 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.008427 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005654 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006393 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006845 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.005801 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012055 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006017 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.012055 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.006017 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.006576 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006576 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.006140 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.006140 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.014252 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.005858 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.014252 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.005858 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.009529 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.009529 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006210 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007015 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.014737 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.010407 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.014737 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010407 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012055 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006017 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008950 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.008427 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005655 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006392 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006844 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.005801 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.012055 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.006017 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.014252 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.005858 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006576 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.006140 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.006576 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.006140 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.009529 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.014252 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.005858 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.009529 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006209 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.006929 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006228 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.012619 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.007274 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.006755 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.007601 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.005594 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007280 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.005722 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.009059 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.010274 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.006692 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.007024 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007409 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.005795 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007935 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.009105 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007330 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.005668 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010231 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005694 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017296 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.011694 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006475 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.007601 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007632 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006017 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007838 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.006929 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006228 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017297 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.011694 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006474 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.007601 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007633 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.010274 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.006692 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.007024 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007408 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007935 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.009105 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007330 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.012620 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.007274 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.006755 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.007601 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.005594 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.005668 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010230 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006016 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.009058 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.005794 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007838 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007278 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.005722 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.005509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7872 %
Double Excitation Contribution : 2.2128 %
||T1||/||T2|| : 6.6477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.670343 |
| 7 2 | 1 1 | 25 | | 0.670349 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032031 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.197775
Printed all double excitations greater than 0.029751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4095 %
Double Excitation Contribution : 3.5905 %
||T1||/||T2|| : 5.1818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.660913 |
| 7 2 | 2 1 | 26 | | 0.665653 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008816 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010175 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025963 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.007590 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.030763 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.009045 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.030953 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.009095 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010250 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.008719 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.010927 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | 13851 | 0.008000 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.012688 |
| 6 3 1 1 | 10 3 2 2 | 26 18 | 13864 | 0.010322 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | -0.011594 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.013461 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | 0.014168 |
| 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.017666 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007785 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.014770 |
| 5 3 2 1 | 16 3 1 2 | 64 18 | 13902 | 0.016354 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.012290 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | -0.017635 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007742 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.011284 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | 17597 | -0.007833 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | -0.012779 |
| 7 2 1 1 | 2 3 2 2 | 18 18 | 26624 | -0.010396 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | 0.011019 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | 26646 | 0.008074 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | -0.011598 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | 0.013320 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014314 |
| 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.017668 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007810 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | 0.014903 |
| 5 2 3 1 | 8 3 1 2 | 64 18 | 26670 | 0.016391 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.012379 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007687 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.017510 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | 0.011203 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | 31261 | -0.007776 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.037136 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.017182 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.029258 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | 41694 | -0.011865 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.011611 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.024634 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.030034 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019771 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.017162 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | 41709 | -0.009018 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.010668 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.026252 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010525 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.015933 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.019281 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.017928 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.034622 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.007704 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015543 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.013564 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.019726 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | 41753 | 0.014821 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.034364 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.007646 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.015430 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.029810 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.019625 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017037 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.026060 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010450 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.015816 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.036899 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.017068 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.019141 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.017798 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.013466 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.024445 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | 44366 | -0.008955 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.010580 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.019583 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | 44425 | 0.014715 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.029047 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | 44381 | -0.011781 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.011527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196377
Printed all double excitations greater than 0.007579
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4659720490 12.6797444559
2 0.5012579594 13.6399229219
3 0.9071217557 24.6840386201
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.920276135198989
@@ 8 2 -108.884990224765275
@@ 8 3 -108.479126428460049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4799 %
Double Excitation Contribution (+/-): 0.1302 % / 0.3898 %
||T1||/||T2|| : 13.8302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.662008 |
| 6 3 | 2 1 | 42 | | 0.233178 |
| 7 2 | 1 1 | 25 | | 0.661995 |
| 7 2 | 2 1 | 26 | | 0.233172 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003118 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003060 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.003355 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003573 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.003753 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003124 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003320 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.003190 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004931 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003949 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003015 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.003775 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006003 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004503 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003699 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003320 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007578 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.003774 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003022 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006003 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006858 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004503 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003698 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003191 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004931 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003949 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003015 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.003355 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003656 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003573 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.003753 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | -0.003124 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003118 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003060 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003396 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006924 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005069 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004130 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003735 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004283 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003981 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003113 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003341 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005344 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.002903 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.003241 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.003797 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003308 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.002947 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003044 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004658 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.005974 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.003232 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003270 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003296 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.003318 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006460 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004585 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.002977 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003396 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004129 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.003735 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006924 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005069 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005344 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.002903 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004283 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003980 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003113 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003341 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006460 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003308 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003044 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.002947 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004585 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003241 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003797 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004658 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.005973 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.003233 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003270 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003297 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003319 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.002977 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003715 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003404 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003568 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003087 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005799 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003472 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.003117 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003752 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004182 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003469 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.004803 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003250 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003421 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.003288 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003420 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003611 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004316 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003577 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003362 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004810 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008643 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004557 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.003535 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003055 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003617 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003716 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003404 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003568 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003087 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008642 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004557 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003535 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003055 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003469 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.004802 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003250 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003421 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003288 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003420 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003611 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004316 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003577 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007578 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005798 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003022 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003472 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006858 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.003117 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003752 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003361 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004809 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004181 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003656 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199479
Printed all double excitations greater than 0.002885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3112 %
Double Excitation Contribution (+/-): 0.1623 % / 0.5265 %
||T1||/||T2|| : 12.0072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.669912 |
| 6 3 | 2 1 | 42 | | 0.213436 |
| 7 2 | 1 1 | 25 | | -0.669904 |
| 7 2 | 2 1 | 26 | | -0.213433 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | 0.003614 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004517 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003671 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004331 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | (-) 5994 | -0.003392 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003927 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003485 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | (-) 5897 | -0.003365 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006478 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.003611 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.003680 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004259 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006496 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004543 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004025 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003480 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003687 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.003927 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003485 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | (-) 7017 | 0.003365 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007706 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.004259 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003940 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006496 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007541 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.004543 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.004025 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006478 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003611 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003680 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003480 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003687 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004516 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.004365 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003671 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004331 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | (-) 7099 | 0.003392 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003614 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003528 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004353 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.003897 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004353 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.003897 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015701 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.006210 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006154 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009003 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011647 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.003724 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.006219 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.003724 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.004993 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003442 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003387 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.003808 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005425 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004775 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006113 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003480 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | 0.003429 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | 0.003364 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003727 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005425 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003528 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004353 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003897 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004353 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003897 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015701 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.006210 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.006154 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011647 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006219 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.004993 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | -0.003443 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | 0.003727 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005425 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005425 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.003387 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.003807 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004775 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.006113 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003480 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003429 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.003364 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.003927 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003485 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.003781 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005799 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004778 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.003499 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.005507 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.003660 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.005164 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003365 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.003533 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.003503 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.003722 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003597 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003986 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004576 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003687 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.003670 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.005145 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003388 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.009236 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004760 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.003790 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003941 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003321 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003927 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003485 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003781 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.009235 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004760 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.003790 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003660 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005164 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003365 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003533 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.003503 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003722 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003986 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004576 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003687 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007706 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005799 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003940 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004778 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007542 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003499 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003670 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005145 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005507 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.004365 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003597 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003941 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003389 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | -0.003321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199310
Printed all double excitations greater than 0.003320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.6840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8278 %
Double Excitation Contribution (+/-): 0.3175 % / 0.8547 %
||T1||/||T2|| : 9.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.231032 |
| 6 3 | 2 1 | 42 | | 0.658070 |
| 7 2 | 1 1 | 25 | | -0.231008 |
| 7 2 | 2 1 | 26 | | 0.657999 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006627 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.007284 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009774 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012239 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012235 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004548 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (+) 7029 | -0.004379 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009776 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.017543 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.007284 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | 0.008853 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006627 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006093 |
| 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | -0.005054 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | -0.005603 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009827 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.010277 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005545 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005761 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005546 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.009307 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005623 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004547 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006730 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | -0.009856 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005758 |
| 2 4 5 2 | 15 4 2 1 | 114 49 | (+) 17486 | 0.004805 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004334 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.006306 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004723 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | 0.005601 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006091 |
| 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | -0.005054 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009826 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.010278 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.005762 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.009306 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005622 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.005778 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.005910 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004549 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006731 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | -0.009858 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005760 |
| 3 1 5 2 | 14 12 1 1 | 98 57 | (+) 31150 | 0.004805 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004334 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.006307 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004724 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016669 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.008164 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.015485 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005871 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | 0.006693 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.013312 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.009119 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.015176 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007141 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010383 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007175 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008925 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005276 |
| 7 1 2 1 | 1 6 1 3 | 25 60 | (-) 41709 | 0.004470 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.006262 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.013472 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005316 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.008384 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.010372 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009994 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | 0.007333 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | -0.009072 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.015644 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007353 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007058 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.006978 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.010122 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007549 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.015647 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007353 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.009118 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.015176 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007143 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010385 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005278 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.007175 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008924 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.013474 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005318 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.008384 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016673 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004548 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.008164 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (+) 44202 | 0.004380 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.010375 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009997 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | 0.007334 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | -0.009074 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007059 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.006979 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.017545 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.013314 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (-) 44366 | 0.004470 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | -0.008855 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.006264 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.010124 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007550 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.015487 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005871 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | 0.006695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.198824
Printed all double excitations greater than 0.004331
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3862481841786121
Iter. 1: Coupled cluster CCSD energy : -109.3801730140866368
Iter. 2: Coupled cluster CCSD energy : -109.3868960175539513
Iter. 3: Coupled cluster CCSD energy : -109.3876694324874279
Iter. 4: Coupled cluster CCSD energy : -109.3878381647872402
Iter. 5: Coupled cluster CCSD energy : -109.3878629801144768
Iter. 6: Coupled cluster CCSD energy : -109.3878705863310188
Iter. 7: Coupled cluster CCSD energy : -109.3878712978984140
Iter. 8: Coupled cluster CCSD energy : -109.3878713240541742
Iter. 9: Coupled cluster CCSD energy : -109.3878713172093455
CCSD energy converged to within 0.10D-07 is -109.387871317209
Final 2-norm of the CC vector function: 1.02159252D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3862481842
Total CCSD energy: -109.3878713172
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6120805491 16.6555589883
2 0.6819988307 18.5581322129
3 0.7271228468 19.7860191514
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.775790768134001
@@ 1 2 -108.705872486511325
@@ 1 3 -108.660748470436999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.6556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4650 %
Double Excitation Contribution : 5.5350 %
||T1||/||T2|| : 4.1312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.952004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.057077 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.079913 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.052900 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.079913 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.052900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194386
Printed all double excitations greater than 0.047053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7075 %
Double Excitation Contribution : 5.2925 %
||T1||/||T2|| : 4.2302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.597132 |
| 2 2 | 1 1 | 82 | | 0.268929 |
| 3 3 | 1 1 | 97 | | 0.268928 |
| 5 5 | 1 2 | 140 | | 0.653830 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.046600 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.051373 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.047328 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.050258 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.050258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194636
Printed all double excitations greater than 0.046011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0458 %
Double Excitation Contribution : 6.9542 %
||T1||/||T2|| : 3.6578
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.691641 |
| 5 5 | 1 2 | 140 | | 0.656427 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.082071 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.082071 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.068769 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.068769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.192920
Printed all double excitations greater than 0.052742
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5636194319 15.3368649101
2 0.6574195852 17.8892969209
3 0.7075091063 19.2523021235
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.824251885293236
@@ 1 2 -108.730451731976601
@@ 1 3 -108.680362210912349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6655 %
Double Excitation Contribution (+/-): 0.3412 % / 0.9934 %
||T1||/||T2|| : 8.5984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943291 |
| 5 5 | 1 2 | 140 | | -0.231523 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.036250 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.024372 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.036250 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.024372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198661
Printed all double excitations greater than 0.023104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5080 %
Double Excitation Contribution (+/-): 0.2588 % / 1.2333 %
||T1||/||T2|| : 8.1254
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.698284 |
| 5 5 | 1 2 | 140 | | 0.671626 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.025696 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.025696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198502
Printed all double excitations greater than 0.024430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8652 %
Double Excitation Contribution (+/-): 0.3229 % / 0.8119 %
||T1||/||T2|| : 9.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.224556 |
| 2 2 | 1 1 | 82 | | -0.659046 |
| 3 3 | 1 1 | 97 | | -0.659016 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.026389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021305
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5467419220 14.8776045029
2 0.6391972551 17.3934420955
3 0.6842014199 18.6180677144
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.841129395222296
@@ 2 2 -108.748674062073547
@@ 2 3 -108.703669897291135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4608 %
Double Excitation Contribution : 8.5392 %
||T1||/||T2|| : 3.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.923958 |
| 6 5 | 2 2 | 98 | | 0.204195 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.162677 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.074443 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.098855 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.059944 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.063347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6725 %
Double Excitation Contribution : 5.3275 %
||T1||/||T2|| : 4.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.960502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.075664 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.051016 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077321 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.050853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.962957 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.043194 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062305 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045378 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.043914 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039601
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557115870 12.4005430830
2 0.6258635540 17.0306136313
3 0.6738659669 18.3368257303
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.932159730203182
@@ 2 2 -108.762007763193083
@@ 2 3 -108.714005350348017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5361 %
Double Excitation Contribution (+/-): 0.2258 % / 1.2381 %
||T1||/||T2|| : 8.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.938899 |
| 6 5 | 2 2 | 98 | | 0.304283 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.028139 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.025212 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.049738 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.028834 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024198
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 : 98.4875 %
Double Excitation Contribution (+/-): 0.3210 % / 1.1916 %
||T1||/||T2|| : 8.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.288258 |
| 2 1 | 1 3 | 31 | | 0.936208 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.038237 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.037098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7115 %
Double Excitation Contribution (+/-): 0.2631 % / 1.0253 %
||T1||/||T2|| : 8.7528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.926689 |
| 2 1 | 1 3 | 31 | | -0.295938 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.025121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022702
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5467419220 14.8776045029
2 0.6391972551 17.3934420955
3 0.6842014199 18.6180677144
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.841129395222296
@@ 3 2 -108.748674062073604
@@ 3 3 -108.703669897291135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4608 %
Double Excitation Contribution : 8.5392 %
||T1||/||T2|| : 3.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.923958 |
| 7 5 | 2 2 | 98 | | 0.204195 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.059944 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.098855 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.162677 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.074443 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.063347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.191270
Printed all double excitations greater than 0.058444
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6725 %
Double Excitation Contribution : 5.3275 %
||T1||/||T2|| : 4.2155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.960502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.074218 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077321 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.050853 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.075664 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.051016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194600
Printed all double excitations greater than 0.046163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0795 %
Double Excitation Contribution : 3.9205 %
||T1||/||T2|| : 4.9504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.962957 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.043194 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045378 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062305 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.043914 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.196040
Printed all double excitations greater than 0.039601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4557115870 12.4005430830
2 0.6258635540 17.0306136313
3 0.6738659669 18.3368257303
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.932159730203182
@@ 3 2 -108.762007763193139
@@ 3 3 -108.714005350348032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5361 %
Double Excitation Contribution (+/-): 0.2258 % / 1.2381 %
||T1||/||T2|| : 8.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.938899 |
| 7 5 | 2 2 | 98 | | 0.304283 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.049738 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.028834 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.028139 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.025867 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.025212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198531
Printed all double excitations greater than 0.024198
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 : 98.4875 %
Double Excitation Contribution (+/-): 0.3210 % / 1.1916 %
||T1||/||T2|| : 8.0694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.288258 |
| 3 1 | 1 3 | 31 | | 0.936208 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.025294 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.037098 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.038237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.198482
Printed all double excitations greater than 0.024597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7115 %
Double Excitation Contribution (+/-): 0.2631 % / 1.0253 %
||T1||/||T2|| : 8.7528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.926689 |
| 3 1 | 1 3 | 31 | | -0.295938 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.025121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022702
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7274952523 19.7961528209
2 0.7321250889 19.9221370831
3 0.9442055529 25.6931400721
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.660376064922943
@@ 4 2 -108.655746228336056
@@ 4 3 -108.443665764345937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0125 %
Double Excitation Contribution : 3.9875 %
||T1||/||T2|| : 4.9069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.689214 |
| 3 2 | 1 1 | 25 | | 0.689214 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.040775 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.040775 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1771 %
Double Excitation Contribution : 3.8229 %
||T1||/||T2|| : 5.0158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.689936 |
| 3 2 | 1 1 | 25 | | 0.689936 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | 0.008660 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010047 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010047 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | -0.008660 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013401 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011508 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.010626 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.010883 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.013401 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011508 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.010883 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.021606 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.015048 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.029816 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.016866 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.013401 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.010883 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011508 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.010626 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013401 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.010883 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011508 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.014364 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.014364 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.014364 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.014364 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.025230 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.009587 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.021606 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.029816 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.015048 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.016866 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.025230 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.009587 |
| 4 1 1 1 | 2 21 3 1 | 18 21 | 13962 | -0.007828 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.008765 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.032653 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019063 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.008765 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.020442 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.028541 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.011382 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.020631 |
| 4 1 1 1 | 5 6 3 3 | 21 60 | 16695 | 0.008061 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.010467 |
| 3 1 2 1 | 9 21 1 1 | 33 21 | 13977 | 0.007828 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.008765 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.035882 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013134 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.016202 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | 16638 | -0.008201 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.008606 |
| 2 1 3 1 | 9 4 1 3 | 48 58 | 16582 | -0.007828 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | 16583 | 0.008468 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.035882 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.008737 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.018577 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.035882 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.008737 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.018577 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.028541 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.011382 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.020631 |
| 4 2 1 2 | 6 15 1 1 | 6 96 | 19200 | 0.008061 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.010467 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.008606 |
| 3 2 2 2 | 9 13 1 1 | 33 94 | 19087 | -0.007828 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | 19088 | -0.008468 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.035882 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013134 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.016202 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | 19158 | 0.008201 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.032653 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019063 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.008765 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.020442 |
| 4 5 1 5 | 6 11 1 2 | 6 150 | 22980 | -0.008061 |
| 4 5 1 5 | 5 11 3 2 | 21 150 | 22995 | 0.008061 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.010515 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.008609 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.011973 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009202 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.030696 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.017880 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.010515 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.008609 |
| 3 5 5 2 | 1 9 2 1 | 100 57 | 30718 | -0.008248 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.008738 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.011973 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009202 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.030696 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.017880 |
| 8 2 2 5 | 1 1 1 2 | 49 100 | 35569 | 0.008248 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.008738 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010612 |
| 3 2 5 5 | 5 1 2 2 | 104 100 | 35624 | 0.008198 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010612 |
| 3 2 5 5 | 1 5 2 2 | 100 104 | 36076 | -0.008198 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.008050 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.020968 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.014107 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.008004 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.008717 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.022969 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.014107 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | 41454 | -0.007867 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.008849 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.010051 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.009465 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.008717 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.020968 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.014107 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | 44174 | 0.007867 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.008050 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.010051 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.022969 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.014107 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.009465 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.008849 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.008004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.196140
Printed all double excitations greater than 0.007821
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.6931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0089 %
Double Excitation Contribution : 63.9911 %
||T1||/||T2|| : 0.7501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.598015 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.355283 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.617220 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.196621 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.196621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.120015
Printed all double excitations greater than 0.159989
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7199127872 19.5898234491
2 0.7327186810 19.9382895455
3 0.9704819400 26.4081569393
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.667958530048665
@@ 4 2 -108.655152636245475
@@ 4 3 -108.417389377168206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8928 %
Double Excitation Contribution (+/-): 0.2242 % / 0.8830 %
||T1||/||T2|| : 9.4507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.698334 |
| 3 2 | 1 1 | 25 | | 0.698334 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004338 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004798 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004798 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004338 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005725 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005006 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004222 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006756 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005764 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005409 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004630 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010331 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007363 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.013928 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008046 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004222 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006756 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005409 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005764 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.005725 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005006 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.007399 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.007588 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.007399 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.008716 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.012917 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.004537 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004630 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010331 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.013928 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007363 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.008046 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.008716 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.012917 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004537 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011162 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017006 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008462 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009617 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004475 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008333 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010438 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010363 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014624 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004740 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005960 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006064 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010436 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004571 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005306 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016551 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.006924 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008263 |
| 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | 0.004366 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004532 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006293 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004337 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015720 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | 0.004325 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.009172 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009214 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.015720 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.004325 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009214 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.010363 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.014624 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.004740 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.005960 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006064 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.010436 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004571 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005306 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004532 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006293 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004337 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016551 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.006924 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008263 |
| 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004366 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.011162 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.017006 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.008462 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.009617 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004475 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.008333 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.010438 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009172 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005859 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004373 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005985 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004560 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.015043 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.008766 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.005859 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004373 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004571 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005985 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004560 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015043 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.008766 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004571 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005164 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005164 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.004876 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.006476 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.004347 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008276 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004682 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.004388 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005012 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.012741 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.007261 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004824 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005208 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.005012 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008276 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004682 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004824 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.004876 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.004347 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.006476 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.012741 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.007261 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005208 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.004388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.004209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.9383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7814 %
Double Excitation Contribution (+/-): 0.2359 % / 0.9827 %
||T1||/||T2|| : 9.0033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.699283 |
| 3 2 | 1 1 | 25 | | 0.699283 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005890 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005018 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005018 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005936 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005154 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005936 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005154 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005088 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010971 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007635 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.014694 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.008683 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005936 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005154 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005936 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005154 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.007803 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.004783 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.004783 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005695 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006108 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005695 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.009701 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.013204 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.004651 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005088 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010971 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.014694 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.007635 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.008683 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.009701 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.013204 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.004651 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.004454 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.011096 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.017254 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.008222 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.009483 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004454 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.008276 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.010415 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.010238 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.014668 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004699 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.005975 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.005994 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.010495 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004555 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005346 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.004454 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018918 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007036 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008436 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004860 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006413 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.017152 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010412 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.009225 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.017152 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.009225 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.010238 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.014668 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004699 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.005975 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.005994 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.010495 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004555 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005346 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004860 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006413 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018918 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007036 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008436 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.011096 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.017254 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.008222 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.009483 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.004454 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.008276 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.010415 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010412 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.005751 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004447 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005811 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | -0.004479 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.015112 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.009116 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.005751 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.004447 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004636 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005811 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004479 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.015112 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.009116 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004636 |
| 3 2 5 5 | 1 1 2 2 | 100 100 | (-) 35620 | 0.004574 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005166 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005166 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006422 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007576 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007688 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.007964 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005075 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005169 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.004470 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.014480 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.009215 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006014 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.004470 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.007964 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005075 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.006422 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007688 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.007576 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.014480 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.009215 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006014 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.198778
Printed all double excitations greater than 0.004416
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.4082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3843 %
Double Excitation Contribution (+/-): 0.2823 % / 1.3334 %
||T1||/||T2|| : 7.8033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.986581 |
+-----------------------------------------------------------------------------+
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.040674 |
| 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | -0.026067 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.040674 |
| 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | -0.026067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.198378
Printed all double excitations greater than 0.025422
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5072824470 13.8038575694
2 0.6042935582 16.4436641866
3 0.6451211505 17.5546394878
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.880588870169021
@@ 5 2 -108.783577759052690
@@ 5 3 -108.742750166726196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution : 3.3930 %
||T1||/||T2|| : 5.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.664986 |
| 6 2 | 2 1 | 86 | | 0.197621 |
| 7 3 | 1 1 | 101 | | -0.664986 |
| 7 3 | 2 1 | 102 | | -0.197621 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055501 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1049 %
Double Excitation Contribution : 4.8951 %
||T1||/||T2|| : 4.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.379268 |
| 5 1 | 1 3 | 57 | | 0.785605 |
| 6 2 | 1 1 | 85 | | -0.290252 |
| 7 3 | 1 1 | 101 | | -0.290252 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.063505 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.053704 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.047322 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.047322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044250
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8360 %
Double Excitation Contribution : 6.1640 %
||T1||/||T2|| : 3.9017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.624335 |
| 5 1 | 1 3 | 57 | | -0.517198 |
| 6 2 | 1 1 | 85 | | -0.345990 |
| 7 3 | 1 1 | 101 | | -0.345990 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.059548 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.062367 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.050000 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.059548 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.062367 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.050000 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.060385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.193738
Printed all double excitations greater than 0.049655
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4149092141 11.2902540359
2 0.4572552140 12.4425473109
3 0.5875423212 15.9878398411
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.972962103155126
@@ 5 2 -108.930616103183723
@@ 5 3 -108.800328996035375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4129 %
Double Excitation Contribution (+/-): 0.1482 % / 0.4388 %
||T1||/||T2|| : 13.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.649801 |
| 6 2 | 2 1 | 86 | | 0.257103 |
| 7 3 | 1 1 | 101 | | 0.649801 |
| 7 3 | 2 1 | 102 | | 0.257103 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006234 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007172 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005286 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003992 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004709 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003299 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003141 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004216 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.003765 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009812 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006612 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003113 |
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003109 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003299 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003141 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003992 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004709 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.004216 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003765 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006612 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003113 |
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003109 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003233 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007172 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008092 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005286 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005482 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009812 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006234 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004478 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003318 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.004992 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | 0.003097 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003397 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003346 |
| 5 5 1 5 | 12 3 1 2 | 12 142 | (-) 23982 | 0.003165 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003397 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003346 |
| 1 5 5 5 | 24 2 2 2 | 167 141 | (-) 23967 | 0.003165 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003735 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007967 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005674 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007967 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005674 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003761 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003761 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007849 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003776 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003277 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004686 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004746 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003518 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003593 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003251 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007849 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003776 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003277 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.005615 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003935 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003819 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007677 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004430 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008536 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.003939 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003564 |
| 2 1 5 2 | 9 7 2 1 | 108 52 | (+) 34312 | 0.003092 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004017 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005706 |
| 2 1 5 2 | 3 10 2 1 | 102 55 | (-) 34648 | 0.003166 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.005862 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003432 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008536 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.003939 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005706 |
| 5 4 2 3 | 10 5 1 1 | 58 77 | (-) 37112 | 0.003166 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003895 |
| 6 6 1 5 | 5 7 1 2 | 5 103 | (-) 40023 | 0.003167 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003735 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007967 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005674 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007967 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005674 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003761 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003761 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004686 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004746 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003518 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003593 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007849 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003776 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003251 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007849 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003776 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003277 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003277 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008536 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.003939 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005706 |
| 3 4 5 2 | 15 4 2 1 | 114 49 | (-) 46744 | 0.003166 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.005862 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003432 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005615 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003935 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003819 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007677 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004430 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008536 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003939 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003564 |
| 3 1 5 3 | 8 7 1 1 | 92 60 | (+) 47976 | 0.003092 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004017 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005706 |
| 3 1 5 3 | 2 10 1 1 | 86 63 | (-) 48312 | -0.003166 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003895 |
| 7 7 1 5 | 5 7 1 2 | 5 103 | (-) 52791 | 0.003167 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003299 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003299 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008092 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005482 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004478 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003318 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.004992 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003233 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | -0.003097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.003065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3750 %
Double Excitation Contribution (+/-): 0.1120 % / 0.5130 %
||T1||/||T2|| : 12.6098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.660552 |
| 6 2 | 2 1 | 86 | | -0.236074 |
| 7 3 | 1 1 | 101 | | 0.660552 |
| 7 3 | 2 1 | 102 | | 0.236074 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006229 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010361 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006956 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003458 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004822 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006415 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004046 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006400 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003627 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003952 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004229 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003826 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003493 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003966 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003183 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003412 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.005112 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004055 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003276 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010050 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003522 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005668 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003228 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003183 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003412 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.003458 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004822 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003952 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005112 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004055 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003276 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003522 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005668 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003228 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004229 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003493 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003966 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005260 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010361 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005227 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006956 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010050 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006229 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006415 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004046 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006400 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003627 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003826 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003823 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008133 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005958 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004247 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004163 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003737 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004671 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004968 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003759 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003731 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003637 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003342 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007790 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003799 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003318 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006422 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004324 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003552 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.003791 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004238 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008016 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004509 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008366 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003843 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003563 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004169 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005652 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003880 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003823 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004247 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004163 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008133 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005958 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003737 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004671 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004968 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003759 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003731 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003637 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003342 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007790 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003799 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003318 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.003791 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003552 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006422 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004324 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004238 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008016 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004509 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008366 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.003843 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003563 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004169 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005652 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003880 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003736 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004462 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003945 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005134 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003525 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005209 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003374 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005291 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003813 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.003736 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004462 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003945 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005134 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005260 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003525 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005227 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005209 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003374 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005291 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7367 %
Double Excitation Contribution (+/-): 0.2531 % / 1.0102 %
||T1||/||T2|| : 8.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.381114 |
| 5 1 | 1 3 | 57 | | 0.886125 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.022641 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031116 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022479
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4335889090 11.7985543914
2 0.7144120128 19.4401397635
3 0.7232625202 19.6809743224
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.954282408229204
@@ 6 2 -108.673459304447874
@@ 6 3 -108.664608796987608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5409 %
Double Excitation Contribution : 5.4591 %
||T1||/||T2|| : 4.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.933110 |
| 6 1 | 2 3 | 34 | | 0.255988 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.074821 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.058506 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.117448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6353 %
Double Excitation Contribution : 6.3647 %
||T1||/||T2|| : 3.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.947298 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.056960 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.089504 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.086055 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.057117 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.058945 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.050885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193531
Printed all double excitations greater than 0.050457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.967837 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044302 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.053098 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.046292 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.059191 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.042757 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.044000 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.042515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3818991081 10.3920033587
2 0.7009886642 19.0748718691
3 0.7210343621 19.6203430566
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.005972209154521
@@ 6 2 -108.686882652982547
@@ 6 3 -108.666836955075098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.2312 % / 0.9480 %
||T1||/||T2|| : 9.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.942412 |
| 6 1 | 2 3 | 34 | | 0.303202 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041148 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.024932 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.023801 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.022615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4164 %
Double Excitation Contribution (+/-): 0.2499 % / 1.3338 %
||T1||/||T2|| : 7.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.822784 |
| 5 2 | 1 1 | 49 | | -0.478067 |
| 6 1 | 2 3 | 34 | | -0.230402 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036883 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.038524 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.025265 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.028643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4185 %
Double Excitation Contribution (+/-): 0.2845 % / 1.2969 %
||T1||/||T2|| : 7.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.479536 |
| 5 2 | 1 1 | 49 | | 0.858485 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.025853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025151
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4335889090 11.7985543914
2 0.7144120128 19.4401397635
3 0.7232625202 19.6809743224
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.954282408229190
@@ 7 2 -108.673459304447945
@@ 7 3 -108.664608796987622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5409 %
Double Excitation Contribution : 5.4591 %
||T1||/||T2|| : 4.1615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.933110 |
| 7 1 | 2 3 | 34 | | 0.255988 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.117448 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.058506 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.074821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.194464
Printed all double excitations greater than 0.046730
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6353 %
Double Excitation Contribution : 6.3647 %
||T1||/||T2|| : 3.8356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.947298 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.057117 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.086055 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.089504 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.056960 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.050885 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.058945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193531
Printed all double excitations greater than 0.050457
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7938 %
Double Excitation Contribution : 4.2062 %
||T1||/||T2|| : 4.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.967837 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.043240 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044302 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.059191 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.042757 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.044000 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.042515 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.046292 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.053098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041018
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3818991081 10.3920033587
2 0.7009886642 19.0748718691
3 0.7210343621 19.6203430566
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.005972209154521
@@ 7 2 -108.686882652982575
@@ 7 3 -108.666836955075112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8208 %
Double Excitation Contribution (+/-): 0.2312 % / 0.9480 %
||T1||/||T2|| : 9.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.942412 |
| 7 1 | 2 3 | 34 | | 0.303202 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.023801 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.024932 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.022615 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4164 %
Double Excitation Contribution (+/-): 0.2499 % / 1.3338 %
||T1||/||T2|| : 7.8832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.822784 |
| 5 3 | 1 1 | 57 | | -0.478067 |
| 7 1 | 2 3 | 34 | | -0.230402 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.038524 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036883 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.025265 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.028643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4185 %
Double Excitation Contribution (+/-): 0.2845 % / 1.2969 %
||T1||/||T2|| : 7.8887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.479536 |
| 5 3 | 1 1 | 57 | | 0.858485 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.025853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198412
Printed all double excitations greater than 0.025151
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4944017957 13.4533572170
2 0.5072824095 13.8038565481
3 0.9109794834 24.7890127303
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.893469521505850
@@ 8 2 -108.880588907701480
@@ 8 3 -108.476891833806334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5592 %
Double Excitation Contribution : 2.4408 %
||T1||/||T2|| : 6.3222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663114 |
| 6 3 | 2 1 | 42 | | 0.214081 |
| 7 2 | 1 1 | 25 | | -0.663113 |
| 7 2 | 2 1 | 26 | | -0.214081 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009378 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007943 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008471 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007756 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006476 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008811 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007922 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.010512 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010019 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009546 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008196 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010239 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.015776 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008540 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010239 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009144 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.010647 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007694 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008811 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007922 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.010512 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.015776 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008540 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010239 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009144 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010019 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009546 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008196 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010239 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.010647 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007694 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008471 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007756 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006476 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009378 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007943 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007605 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016190 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011807 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016190 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.011807 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.006994 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.006994 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.006918 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008957 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010149 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.007570 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007652 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.016005 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007548 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.016005 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007548 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.006555 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.006555 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007519 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007519 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007028 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007028 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017509 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007962 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017509 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007962 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011520 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011520 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008446 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006449 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007605 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016190 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.011807 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016190 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.011807 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.006994 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.006994 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.016005 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007548 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.006555 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.006918 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008957 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010149 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.007570 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007652 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.016005 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007548 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.006555 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017509 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007962 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007519 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007028 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007519 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007028 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011520 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017509 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007962 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011520 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008446 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006449 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008811 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.007922 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.007552 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009200 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010239 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007469 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.006801 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007400 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010479 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.011108 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.010512 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.008345 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.007213 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007587 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.007957 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010151 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.010647 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006274 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007694 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011426 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006470 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.014730 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015430 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010239 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010480 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008026 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008811 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.007922 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.014730 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015430 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010239 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010480 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.011108 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.010512 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.008345 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.007213 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.007957 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010151 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.010647 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.007552 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009200 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010239 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007469 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006274 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007694 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011426 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010479 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007587 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008026 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.006801 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007400 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.006249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6070 %
Double Excitation Contribution : 3.3930 %
||T1||/||T2|| : 5.3360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.664985 |
| 6 3 | 2 1 | 42 | | 0.197627 |
| 7 2 | 1 1 | 25 | | 0.664985 |
| 7 2 | 2 1 | 26 | | 0.197627 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055500 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.196578
Printed all double excitations greater than 0.036840
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8568 %
Double Excitation Contribution : 5.1432 %
||T1||/||T2|| : 4.2946
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.653548 |
| 7 2 | 2 1 | 26 | | 0.658181 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.048427 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.048160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.194789
Printed all double excitations greater than 0.045357
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4572555507 12.4425564732
2 0.4896958972 13.3253032034
3 0.8990691561 24.4649162368
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.930615766473252
@@ 8 2 -108.898175420059161
@@ 8 3 -108.488802161152762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3750 %
Double Excitation Contribution (+/-): 0.1120 % / 0.5130 %
||T1||/||T2|| : 12.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.660550 |
| 6 3 | 2 1 | 42 | | 0.236078 |
| 7 2 | 1 1 | 25 | | 0.660550 |
| 7 2 | 2 1 | 26 | | 0.236078 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 26 12 1 1 | 26 36 | (-) 5976 | -0.003189 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004384 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003579 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004174 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003183 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004725 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003557 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.004956 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.005849 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004859 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003615 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003183 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005260 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.004956 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.005849 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005228 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004859 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003615 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004725 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003557 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004384 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003579 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004174 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | (-) 7111 | -0.003189 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003824 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008131 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005957 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004246 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004163 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003736 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004672 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004968 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003758 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003732 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007793 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003799 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003633 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003342 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003320 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.006421 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004324 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003791 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003552 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004238 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008016 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004510 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003374 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003563 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004169 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008367 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.003844 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005652 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003878 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003824 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004246 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004163 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008131 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005957 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003736 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007793 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003799 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003320 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004672 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004968 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003758 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003732 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003633 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003342 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008367 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.003844 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003791 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003552 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005652 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.006421 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004324 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004238 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008016 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004510 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003374 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003563 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004169 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003878 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.003736 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004461 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003412 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.003944 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003646 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004263 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005208 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003537 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004884 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.005113 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005139 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004056 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003276 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003535 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.003459 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004823 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005291 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003813 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003519 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005668 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003207 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.008617 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005883 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004056 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003227 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003950 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.003736 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004461 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003412 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.003944 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.008617 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005883 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.004056 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.005113 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005139 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004056 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003276 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.003459 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004823 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005291 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005260 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003646 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004263 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005228 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005208 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003537 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003813 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003519 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005668 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003227 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004884 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003535 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003950 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199374
Printed all double excitations greater than 0.003162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0061 %
Double Excitation Contribution (+/-): 0.1381 % / 0.8558 %
||T1||/||T2|| : 9.9807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.667339 |
| 6 3 | 2 1 | 42 | | 0.217601 |
| 7 2 | 1 1 | 25 | | -0.667339 |
| 7 2 | 2 1 | 26 | | -0.217601 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028063 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9935
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4276 %
Double Excitation Contribution (+/-): 0.2600 % / 1.3124 %
||T1||/||T2|| : 7.9118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.235819 |
| 6 3 | 2 1 | 42 | | 0.654247 |
| 7 2 | 1 1 | 25 | | -0.235812 |
| 7 2 | 2 1 | 26 | | 0.654224 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025779 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.025780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025079
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3878713172093455
Iter. 1: Coupled cluster CC3 energy : -109.4050446970228307
Iter. 2: Coupled cluster CC3 energy : -109.4043132173352149
Iter. 3: Coupled cluster CC3 energy : -109.4047673282332340
Iter. 4: Coupled cluster CC3 energy : -109.4047839303968317
Iter. 5: Coupled cluster CC3 energy : -109.4047852944920436
Iter. 6: Coupled cluster CC3 energy : -109.4047863436401684
Iter. 7: Coupled cluster CC3 energy : -109.4047869926828014
Iter. 8: Coupled cluster CC3 energy : -109.4047870163928167
Iter. 9: Coupled cluster CC3 energy : -109.4047870313804935
Iter. 10: Coupled cluster CC3 energy : -109.4047870350357385
CC3 energy converged to within 0.10D-07 is -109.404787035036
Final 2-norm of the CC vector function: 1.37803377D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3878713172
Total CC3 energy: -109.4047870350
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.727123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6072857466 16.5250857753
2 0.6778871794 18.4462484899
3 0.7228933659 19.6709291231
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.797501288458420
@@ 1 2 -108.726899855627266
@@ 1 3 -108.681893669108831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6436 %
Double Excitation Contribution : 7.3564 %
||T1||/||T2|| : 3.5487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071197 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095178 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059443 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095178 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192503
Printed all double excitations greater than 0.054245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2501 %
Double Excitation Contribution : 6.7499 %
||T1||/||T2|| : 3.7169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.593177 |
| 2 2 | 1 1 | 82 | | 0.275991 |
| 3 3 | 1 1 | 97 | | 0.275991 |
| 5 5 | 1 2 | 140 | | 0.641898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054282 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058885 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053675 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061153 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193132
Printed all double excitations greater than 0.051961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0938 %
Double Excitation Contribution : 9.9062 %
||T1||/||T2|| : 3.0157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.678047 |
| 5 5 | 1 2 | 140 | | 0.649655 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063631 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105535 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105535 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081829 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.189836
Printed all double excitations greater than 0.062948
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= 0.722893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607282 16.524990
2 0.677889 18.446307
3 0.722898 19.671066
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.681888653442314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6438 %
Double Excitation Contribution : 7.3562 %
||T1||/||T2|| : 3.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.071195 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.095175 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059442 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.095175 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192503
Printed all double excitations greater than 0.054245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2504 %
Double Excitation Contribution : 6.7496 %
||T1||/||T2|| : 3.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.593200 |
| 2 2 | 1 1 | 82 | | 0.275996 |
| 3 3 | 1 1 | 97 | | 0.275996 |
| 5 5 | 1 2 | 140 | | 0.641871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054290 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058881 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053676 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.061140 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.061140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.6711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0985 %
Double Excitation Contribution : 9.9015 %
||T1||/||T2|| : 3.0165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | -0.678064 |
| 5 5 | 1 2 | 140 | | 0.649673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063609 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.105501 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.105501 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | -0.081807 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | -0.081807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.189840
Printed all double excitations greater than 0.062933
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= 0.677889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607327 16.526208
2 0.677947 18.447879
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.726839950188321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6795 %
Double Excitation Contribution : 7.3205 %
||T1||/||T2|| : 3.5581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070857 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094878 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059347 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094878 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2778 %
Double Excitation Contribution : 6.7222 %
||T1||/||T2|| : 3.7251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.593274 |
| 2 2 | 1 1 | 82 | | 0.275872 |
| 3 3 | 1 1 | 97 | | 0.275872 |
| 5 5 | 1 2 | 140 | | 0.642080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.054119 |
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.058720 |
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.053552 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.060923 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.060923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051855
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.607327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.607388 16.527868
Converged root to diff. -0.000061 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.797399032037745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7300 %
Double Excitation Contribution : 7.2700 %
||T1||/||T2|| : 3.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.943507 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070401 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.094461 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | 0.059207 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.094461 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | 0.059207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192593
Printed all double excitations greater than 0.053926
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.707509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5597678961 15.2320592897
2 0.6544468323 17.8084041985
3 0.7011697245 19.0797987706
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.845019138917493
@@ 1 2 -108.750340202743516
@@ 1 3 -108.703617310504910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2763 %
Double Excitation Contribution (+/-): 0.4460 % / 1.2777 %
||T1||/||T2|| : 7.5508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941417 |
| 5 5 | 1 2 | 140 | | -0.233030 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042390 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027112 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042390 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026258
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0448 %
Double Excitation Contribution (+/-): 0.3333 % / 1.6218 %
||T1||/||T2|| : 7.0814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.698183 |
| 5 5 | 1 2 | 140 | | 0.669369 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028764 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031371 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5666 %
Double Excitation Contribution (+/-): 0.4151 % / 1.0183 %
||T1||/||T2|| : 8.2924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.669057 |
| 3 3 | 1 1 | 97 | | -0.669045 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023945
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= 0.701170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559758 15.231784
2 0.654435 17.808070
3 0.701173 19.079892
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.703613867735356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2762 %
Double Excitation Contribution (+/-): 0.4460 % / 1.2778 %
||T1||/||T2|| : 7.5506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941434 |
| 5 5 | 1 2 | 140 | | -0.232974 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042392 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027113 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042392 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0449 %
Double Excitation Contribution (+/-): 0.3333 % / 1.6218 %
||T1||/||T2|| : 7.0816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.698173 |
| 5 5 | 1 2 | 140 | | 0.669393 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028763 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031372 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5666 %
Double Excitation Contribution (+/-): 0.4151 % / 1.0183 %
||T1||/||T2|| : 8.2924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.669058 |
| 3 3 | 1 1 | 97 | | -0.669046 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.198561
Printed all double excitations greater than 0.023945
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= 0.654435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559808 15.233157
2 0.654478 17.809244
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.750309328507939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2833 %
Double Excitation Contribution (+/-): 0.4439 % / 1.2728 %
||T1||/||T2|| : 7.5665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941506 |
| 5 5 | 1 2 | 140 | | -0.232866 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042280 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027078 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042280 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198276
Printed all double excitations greater than 0.026205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0542 %
Double Excitation Contribution (+/-): 0.3316 % / 1.6142 %
||T1||/||T2|| : 7.0987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.698140 |
| 5 5 | 1 2 | 140 | | 0.669490 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.028628 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.031262 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.031262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198045
Printed all double excitations greater than 0.027899
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.559808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.559886 15.235273
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.844901029716652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2959 %
Double Excitation Contribution (+/-): 0.4403 % / 1.2637 %
||T1||/||T2|| : 7.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.941621 |
| 5 5 | 1 2 | 140 | | -0.232667 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.042075 |
| 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.027009 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.042075 |
| 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.027009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026108
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422128397 14.7543619050
2 0.6354010732 17.2901427306
3 0.6757524074 18.3881583893
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.862574195322594
@@ 2 2 -108.769385961825265
@@ 2 3 -108.729034627608627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8959 %
Double Excitation Contribution : 12.1041 %
||T1||/||T2|| : 2.6947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.904962 |
| 6 5 | 2 2 | 98 | | 0.202060 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203554 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088341 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124265 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074597 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187506
Printed all double excitations greater than 0.069582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0469 %
Double Excitation Contribution : 6.9531 %
||T1||/||T2|| : 3.6581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088810 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056724 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091383 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9887 %
Double Excitation Contribution : 5.0113 %
||T1||/||T2|| : 4.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.958134 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050356 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073347 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055032 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052837 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044772
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= 0.675752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542231 14.754856
2 0.635408 17.290334
3 0.675781 18.388945
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.729005717909985
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9036 %
Double Excitation Contribution : 12.0964 %
||T1||/||T2|| : 2.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.905005 |
| 6 5 | 2 2 | 98 | | 0.202057 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.203482 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088320 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.124210 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074583 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.083160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187514
Printed all double excitations greater than 0.069560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0518 %
Double Excitation Contribution : 6.9482 %
||T1||/||T2|| : 3.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953294 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088774 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056712 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091346 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.057038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9918 %
Double Excitation Contribution : 5.0082 %
||T1||/||T2|| : 4.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.958149 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.050332 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.073312 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.055001 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.052817 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044758
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= 0.635408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542303 14.756817
2 0.635434 17.291027
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.769353450087678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9558 %
Double Excitation Contribution : 12.0442 %
||T1||/||T2|| : 2.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.905298 |
| 6 5 | 2 2 | 98 | | 0.202048 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.202902 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.088179 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123817 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074415 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187570
Printed all double excitations greater than 0.069409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0779 %
Double Excitation Contribution : 6.9221 %
||T1||/||T2|| : 3.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.088574 |
| 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056648 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.091128 |
| 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | 0.056967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052620
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542471 14.761390
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542471 14.761384
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.862316151336472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0664 %
Double Excitation Contribution : 11.9336 %
||T1||/||T2|| : 2.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.905921 |
| 6 5 | 2 2 | 98 | | 0.202002 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.201682 |
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | 0.087864 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.123030 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.074056 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.082344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.187687
Printed all double excitations greater than 0.069090
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.673866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545884177 12.3699800906
2 0.6226681770 16.9436629984
3 0.6665982952 18.1390623243
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.950198617366112
@@ 2 2 -108.782118858083550
@@ 2 3 -108.738188739838662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.936447 |
| 6 5 | 2 2 | 98 | | 0.304330 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032941 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.4163 % / 1.5474 %
||T1||/||T2|| : 7.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.309213 |
| 2 1 | 1 3 | 31 | | 0.926955 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044508 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3186 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3381 %
||T1||/||T2|| : 7.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.923082 |
| 2 1 | 1 3 | 31 | | -0.302121 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026754 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025934
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= 0.666598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454580 12.369761
2 0.622653 16.943238
3 0.666603 18.139177
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.738184515412499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.936448 |
| 6 5 | 2 2 | 98 | | 0.304328 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032942 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030768 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062359 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034304 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0361 %
Double Excitation Contribution (+/-): 0.4163 % / 1.5476 %
||T1||/||T2|| : 7.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.309041 |
| 2 1 | 1 3 | 31 | | 0.927014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044510 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3380 %
||T1||/||T2|| : 7.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.923121 |
| 2 1 | 1 3 | 31 | | -0.301998 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.026755 |
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
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= 0.622653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454640 12.371382
2 0.622697 16.944450
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.782089920342813
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0655 %
Double Excitation Contribution (+/-): 0.2867 % / 1.6478 %
||T1||/||T2|| : 7.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.936504 |
| 6 5 | 2 2 | 98 | | 0.304284 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032852 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030670 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.062171 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034239 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.030083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0447 %
Double Excitation Contribution (+/-): 0.4144 % / 1.5409 %
||T1||/||T2|| : 7.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.308921 |
| 2 1 | 1 3 | 31 | | 0.927108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044391 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.043176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027966
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454819 12.376267
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454820 12.376271
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 -108.949967426817892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0904 %
Double Excitation Contribution (+/-): 0.2838 % / 1.6258 %
||T1||/||T2|| : 7.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.936686 |
| 6 5 | 2 2 | 98 | | 0.304107 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.032581 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030390 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.061518 |
| 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | -0.034011 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027638
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5422128397 14.7543619050
2 0.6354010732 17.2901427305
3 0.6757524074 18.3881583893
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.862574195322594
@@ 3 2 -108.769385961825392
@@ 3 3 -108.729034627608641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8959 %
Double Excitation Contribution : 12.1041 %
||T1||/||T2|| : 2.6947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.904962 |
| 7 5 | 2 2 | 98 | | 0.202060 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074597 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124265 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203554 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088341 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187506
Printed all double excitations greater than 0.069582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0469 %
Double Excitation Contribution : 6.9531 %
||T1||/||T2|| : 3.6581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090091 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091383 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057051 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088810 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192922
Printed all double excitations greater than 0.052738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9887 %
Double Excitation Contribution : 5.0113 %
||T1||/||T2|| : 4.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.958134 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050356 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055032 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073347 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052837 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194924
Printed all double excitations greater than 0.044772
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= 0.675752
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542231 14.754856
2 0.635408 17.290334
3 0.675781 18.388945
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.729005717909999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9036 %
Double Excitation Contribution : 12.0964 %
||T1||/||T2|| : 2.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.905005 |
| 7 5 | 2 2 | 98 | | 0.202057 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074583 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.124210 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.203482 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088320 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.083160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187514
Printed all double excitations greater than 0.069560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0518 %
Double Excitation Contribution : 6.9482 %
||T1||/||T2|| : 3.6595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953294 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.090038 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091346 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.057038 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088774 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.192927
Printed all double excitations greater than 0.052719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9918 %
Double Excitation Contribution : 5.0082 %
||T1||/||T2|| : 4.3551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.958149 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.050332 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.055001 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.073312 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.052817 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194927
Printed all double excitations greater than 0.044758
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= 0.635408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542303 14.756817
2 0.635434 17.291027
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.769353450087806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9558 %
Double Excitation Contribution : 12.0442 %
||T1||/||T2|| : 2.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.905298 |
| 7 5 | 2 2 | 98 | | 0.202048 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074415 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123817 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.202902 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.088179 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.187570
Printed all double excitations greater than 0.069409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0779 %
Double Excitation Contribution : 6.9221 %
||T1||/||T2|| : 3.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.089750 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.091128 |
| 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | 0.056967 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.088574 |
| 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | 0.056648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052620
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542471 14.761390
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.542471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.542471 14.761384
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.862316151336458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0664 %
Double Excitation Contribution : 11.9336 %
||T1||/||T2|| : 2.7166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.905921 |
| 7 5 | 2 2 | 98 | | 0.202002 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.074056 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.123030 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.201682 |
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.087864 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.082344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.187687
Printed all double excitations greater than 0.069090
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.673866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4545884177 12.3699800906
2 0.6226681770 16.9436629984
3 0.6665982952 18.1390623243
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.950198617366112
@@ 3 2 -108.782118858083663
@@ 3 3 -108.738188739838691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.936447 |
| 7 5 | 2 2 | 98 | | 0.304330 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032941 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0363 %
Double Excitation Contribution (+/-): 0.4163 % / 1.5474 %
||T1||/||T2|| : 7.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.309213 |
| 3 1 | 1 3 | 31 | | 0.926955 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030932 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043290 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3186 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3381 %
||T1||/||T2|| : 7.6468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.923082 |
| 3 1 | 1 3 | 31 | | -0.302121 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026754 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025934
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= 0.666598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454580 12.369761
2 0.622653 16.943238
3 0.666603 18.139177
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.738184515412527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0578 %
Double Excitation Contribution (+/-): 0.2877 % / 1.6544 %
||T1||/||T2|| : 7.1056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.936448 |
| 7 5 | 2 2 | 98 | | 0.304328 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062359 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034304 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032942 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030774 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030768 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0361 %
Double Excitation Contribution (+/-): 0.4163 % / 1.5476 %
||T1||/||T2|| : 7.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.309041 |
| 3 1 | 1 3 | 31 | | 0.927014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030933 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043293 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3187 %
Double Excitation Contribution (+/-): 0.3434 % / 1.3380 %
||T1||/||T2|| : 7.6470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.923121 |
| 3 1 | 1 3 | 31 | | -0.301998 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.026755 |
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198312
Printed all double excitations greater than 0.025933
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= 0.622653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454640 12.371382
2 0.622697 16.944450
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.782089920342926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0655 %
Double Excitation Contribution (+/-): 0.2867 % / 1.6478 %
||T1||/||T2|| : 7.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.936504 |
| 7 5 | 2 2 | 98 | | 0.304284 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.062171 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034239 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032852 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030674 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030670 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198056
Printed all double excitations greater than 0.027817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0447 %
Double Excitation Contribution (+/-): 0.4144 % / 1.5409 %
||T1||/||T2|| : 7.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.308921 |
| 3 1 | 1 3 | 31 | | 0.927108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.030801 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.043176 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198035
Printed all double excitations greater than 0.027966
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454819 12.376267
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.454819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.454820 12.376271
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 -108.949967426817892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0904 %
Double Excitation Contribution (+/-): 0.2838 % / 1.6258 %
||T1||/||T2|| : 7.1671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.936686 |
| 7 5 | 2 2 | 98 | | 0.304107 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.061518 |
| 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | -0.034011 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.032581 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.030384 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030390 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198081
Printed all double excitations greater than 0.027638
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.944206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7191930521 19.5702384615
2 0.7236292424 19.6909533414
3 0.8395605438 22.8456045243
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.685593982946472
@@ 4 2 -108.681157792603642
@@ 4 3 -108.565226491254947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8604 %
Double Excitation Contribution : 5.1396 %
||T1||/||T2|| : 4.2961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685156 |
| 3 2 | 1 1 | 25 | | 0.685156 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047544 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046398 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046398 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194793
Printed all double excitations greater than 0.045342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9725 %
Double Excitation Contribution : 5.0275 %
||T1||/||T2|| : 4.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.685670 |
| 3 2 | 1 1 | 25 | | 0.685670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010357 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010357 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014456 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011791 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012361 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011703 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014456 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011791 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011703 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023558 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016147 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.037094 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020347 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014456 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011703 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011791 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012361 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014456 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011703 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011791 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015955 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015955 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015955 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015955 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031676 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011768 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023558 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.037094 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016147 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020347 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031676 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011768 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009685 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038974 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023320 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009685 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022227 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033338 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012547 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022636 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011215 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009685 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.043220 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013659 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018343 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.043220 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009069 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021112 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.043220 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009069 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021112 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033338 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012547 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022636 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011215 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.043220 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013659 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018343 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038974 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023320 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009685 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022227 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013082 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009804 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012938 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009887 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038852 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021827 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013082 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009804 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009270 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012938 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009887 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038852 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021827 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009270 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010911 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010911 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010822 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009865 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024396 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015660 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.011069 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027355 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015660 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009611 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010822 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012824 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010490 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.011069 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024396 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015660 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010822 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009865 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010822 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012824 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027355 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015660 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010490 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194908
Printed all double excitations greater than 0.008969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5046 %
Double Excitation Contribution : 96.4954 %
||T1||/||T2|| : 0.1906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.181298 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.403694 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.790142 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249614 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.037441
Printed all double excitations greater than 0.196464
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= 0.839561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719538 19.579619
2 0.723983 19.700582
3 0.842781 22.933240
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= 0.842781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719530 19.579398
2 0.723975 19.700355
3 0.842685 22.930634
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.562101727356222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9063 %
Double Excitation Contribution : 5.0937 %
||T1||/||T2|| : 4.3165
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685318 |
| 3 2 | 1 1 | 25 | | 0.685318 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.047257 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.046116 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.046116 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.047257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0220 %
Double Excitation Contribution : 4.9780 %
||T1||/||T2|| : 4.3690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.685848 |
| 3 2 | 1 1 | 25 | | 0.685848 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010348 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010348 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014429 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011788 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012299 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011672 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014429 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011788 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011672 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023501 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016120 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036706 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020193 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014429 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011672 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011788 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012299 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014429 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011672 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011788 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015905 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015905 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015905 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015905 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031404 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011697 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023501 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036706 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016120 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020193 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031404 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011697 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009650 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038686 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.023144 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009650 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022183 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.033132 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012511 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022576 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011200 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009650 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042938 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013644 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018290 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042938 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009060 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.021051 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042938 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009060 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.021051 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.033132 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012511 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022576 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011200 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042938 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013644 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018290 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038686 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.023144 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009650 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022183 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012984 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009766 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012911 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009870 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038421 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021649 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012984 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009766 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009258 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012911 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009870 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038421 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021649 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009258 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010905 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010905 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010731 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009831 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024312 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015637 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010963 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027240 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015637 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009599 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010731 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012758 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010470 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010963 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024312 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015637 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010731 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009831 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010731 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012758 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027240 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015637 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010470 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.008925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6750 %
Double Excitation Contribution : 96.3250 %
||T1||/||T2|| : 0.1953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.185828 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.405984 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.787546 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | -0.249666 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | -0.249666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.038340
Printed all double excitations greater than 0.196291
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= 0.723975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719897 19.589388
2 0.724349 19.710528
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= 0.724349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719896 19.589364
2 0.724348 19.710503
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 -108.680439352869641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9531 %
Double Excitation Contribution : 5.0469 %
||T1||/||T2|| : 4.3375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685484 |
| 3 2 | 1 1 | 25 | | 0.685484 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0718 %
Double Excitation Contribution : 4.9282 %
||T1||/||T2|| : 4.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.686026 |
| 3 2 | 1 1 | 25 | | 0.686026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | 0.010337 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | -0.010337 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.014400 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.011785 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.012234 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.011642 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | 0.014400 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | 0.011785 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | 0.011642 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | 0.023439 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.016092 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | 0.036322 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.020038 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | -0.014400 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | -0.011642 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | -0.011785 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.012234 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.014400 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.011642 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.011785 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.015856 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | -0.015856 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | -0.015856 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.015856 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.031135 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | 6034 | 0.011625 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | -0.023439 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | -0.036322 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.016092 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.020038 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.031135 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | 10910 | -0.011625 |
| 4 1 1 1 | 8 13 3 2 | 24 40 | 15298 | -0.009614 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.038396 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.022966 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | 16609 | -0.009614 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.022135 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.032923 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | 16693 | -0.012474 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | 0.022514 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | 16697 | -0.011184 |
| 3 1 2 1 | 15 13 1 2 | 39 40 | 15313 | 0.009614 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042655 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | -0.013627 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.018235 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.042655 |
| 2 1 3 1 | 7 5 1 3 | 46 59 | 16650 | -0.009051 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.020988 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.042655 |
| 4 2 1 2 | 8 14 2 1 | 16 95 | 19140 | 0.009051 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.020988 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.032923 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | 19198 | 0.012474 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | -0.022514 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | 19202 | 0.011184 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.042655 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | 0.013627 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.018235 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.038396 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.022966 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | 19114 | -0.009614 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.022135 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.012892 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009730 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | -0.012882 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.009853 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | -0.038001 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.021473 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.012892 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009730 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | -0.009244 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | 0.012882 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.009853 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | 0.038001 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.021473 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | 0.009244 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | 0.010897 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | -0.010897 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.010617 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.009788 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.024219 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | 0.015610 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010869 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.027111 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | 0.015610 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | 0.009585 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.010617 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.012680 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | 0.010448 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010869 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.024219 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | -0.015610 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.010617 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.009788 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.010617 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.012680 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.027111 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | -0.015610 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | -0.010448 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | -0.009585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.195010
Printed all double excitations greater than 0.008880
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.719896
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.719906 19.589649
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.684880676620978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9531 %
Double Excitation Contribution : 5.0469 %
||T1||/||T2|| : 4.3375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.685484 |
| 3 2 | 1 1 | 25 | | 0.685484 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.046977 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.045835 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.045835 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.046977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.194888
Printed all double excitations greater than 0.044931
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.970482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7120273203 19.3752489810
2 0.7243731512 19.7111961280
3 0.8164211339 22.2159491528
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.692759714722158
@@ 4 2 -108.680413883860012
@@ 4 3 -108.588365901093056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5291 %
Double Excitation Contribution (+/-): 0.2948 % / 1.1761 %
||T1||/||T2|| : 8.1844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697211 |
| 3 2 | 1 1 | 25 | | 0.697211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004960 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004960 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006217 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005106 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007331 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005929 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005858 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005103 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011315 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007930 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017269 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009664 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007331 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005858 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005929 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006217 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005106 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008388 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008721 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008388 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011323 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016361 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005805 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005356 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005103 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011315 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017269 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007930 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009664 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011323 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016361 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005356 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005805 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013431 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020407 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010686 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011735 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004974 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009165 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011378 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012547 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017104 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005406 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006576 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006819 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011486 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005712 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020235 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007230 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009366 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006666 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019221 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010461 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010461 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019221 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010461 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012547 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.017104 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005406 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006576 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006819 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011486 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005712 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006666 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020235 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007230 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009366 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013431 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020407 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010686 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011735 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004974 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009165 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011378 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010461 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007350 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004921 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006499 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004928 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018815 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010602 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007350 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004921 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004987 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006499 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004928 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018815 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010602 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004987 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005331 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005331 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007753 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007603 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005787 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008959 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004949 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006495 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015384 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008239 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006239 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005828 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006495 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008959 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004949 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006239 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007753 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005787 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007603 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015384 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008239 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.004851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3789 %
Double Excitation Contribution (+/-): 0.3135 % / 1.3075 %
||T1||/||T2|| : 7.7902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.697929 |
| 3 2 | 1 1 | 25 | | 0.697929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005212 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005212 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006414 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005233 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006414 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005233 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005642 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.012027 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008246 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018352 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010365 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006414 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005233 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006414 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005233 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009652 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005730 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005730 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006132 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006811 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006132 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012638 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016934 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005999 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005390 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005642 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.012027 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018352 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008246 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010365 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012638 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016934 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005390 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005999 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013484 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020696 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010512 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011692 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009144 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011374 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012495 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017194 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005381 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006582 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006776 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011561 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005743 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022453 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007365 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009585 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006787 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020841 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011860 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010499 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020841 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010499 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012495 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017194 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005381 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006582 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006776 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011561 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005743 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006787 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022453 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007365 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009585 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013484 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020696 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010512 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011692 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009144 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011374 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011860 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007370 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005134 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006400 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.019253 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.011090 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007370 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005134 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006400 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.019253 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.011090 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005382 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005382 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009417 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008904 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009432 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008606 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005134 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005564 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005903 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017221 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010282 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006679 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005903 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008606 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005134 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009417 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009432 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008904 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017221 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010282 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006679 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.005093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.2159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0197 %
Double Excitation Contribution (+/-): 0.8384 % / 99.1419 %
||T1||/||T2|| : 0.0140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.009415 |
| 2 3 | 2 1 | 41 | | 0.002867 |
| 3 2 | 1 1 | 25 | | 0.009415 |
| 3 2 | 2 1 | 26 | | -0.002867 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.402278 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.795148 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.264823 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.264823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.002806
Printed all double excitations greater than 0.199980
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= 0.816421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712513 19.388461
2 0.724888 19.725208
3 0.821458 22.353015
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= 0.821458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712508 19.388318
2 0.724883 19.725067
3 0.821302 22.348762
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= 0.821302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712508 19.388323
2 0.724883 19.725071
3 0.821307 22.348894
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.583480264536291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5511 %
Double Excitation Contribution (+/-): 0.2905 % / 1.1583 %
||T1||/||T2|| : 8.2474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697281 |
| 3 2 | 1 1 | 25 | | 0.697281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004952 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004952 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006197 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005103 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007308 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005926 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005835 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005082 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011272 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007910 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017009 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009558 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007308 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005835 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005926 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006197 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005103 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008344 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008669 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008344 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011149 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016162 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005743 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005285 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005082 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011272 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.017009 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007910 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009558 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011149 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016162 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005285 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005743 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013267 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020177 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010548 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011608 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004947 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009133 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011341 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012399 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005372 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006549 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006783 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011438 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004833 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005698 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.020028 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007217 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009325 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006656 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.019021 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010413 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010416 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.019021 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010416 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012399 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016947 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005372 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006549 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006783 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011438 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004833 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005698 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006656 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.020028 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007217 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009325 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013267 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020177 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010548 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011608 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004947 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009133 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011341 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010413 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007276 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004902 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006477 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004914 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018535 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010484 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007276 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004902 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004970 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006477 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004914 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018535 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010484 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004970 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005324 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005324 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007637 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007544 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005734 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008930 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006408 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015280 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008214 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006150 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005810 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006408 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008930 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006150 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007637 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005734 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007544 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015280 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008214 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198546
Printed all double excitations greater than 0.004815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4038 %
Double Excitation Contribution (+/-): 0.3089 % / 1.2873 %
||T1||/||T2|| : 7.8517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.698014 |
| 3 2 | 1 1 | 25 | | 0.698014 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006022 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005202 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005202 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006395 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005231 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006395 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005231 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005616 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011981 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008224 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.018065 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010250 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006395 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005231 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006395 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005231 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009538 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005673 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005673 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006117 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006781 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006117 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012454 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016702 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005928 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005312 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005616 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011981 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.018065 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008224 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010250 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012454 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016702 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005312 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005928 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013312 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020463 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010369 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011558 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009110 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011336 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012342 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.017034 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005345 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006556 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006738 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011513 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005731 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022234 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007351 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009541 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006777 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020633 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011806 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010454 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020633 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010454 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012342 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.017034 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005345 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006556 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006738 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011513 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005731 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006777 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022234 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007351 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009541 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013312 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020463 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010369 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011558 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009110 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011336 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011806 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007283 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005104 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006374 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018933 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010954 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007283 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005104 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006374 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018933 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010954 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005372 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005372 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009293 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008844 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009363 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008599 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005146 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005554 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005822 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017109 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010252 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006658 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005822 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008599 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005146 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009293 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009363 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008844 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017109 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010252 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006658 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198397
Printed all double excitations greater than 0.005054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0157 %
Double Excitation Contribution (+/-): 0.8357 % / 99.1486 %
||T1||/||T2|| : 0.0125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.008307 |
| 2 3 | 2 1 | 41 | | 0.002898 |
| 3 2 | 1 1 | 25 | | 0.008307 |
| 3 2 | 2 1 | 26 | | -0.002898 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.406427 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.792467 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.265075 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.265075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.002510
Printed all double excitations greater than 0.199984
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= 0.724883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712780 19.395740
2 0.725171 19.732917
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= 0.725171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712780 19.395732
2 0.725171 19.732909
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 -108.679615933297299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5629 %
Double Excitation Contribution (+/-): 0.2883 % / 1.1489 %
||T1||/||T2|| : 8.2815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697318 |
| 3 2 | 1 1 | 25 | | 0.697318 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004948 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004948 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006187 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007296 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005924 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005821 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005070 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011246 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007896 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016875 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009503 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007296 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005821 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005924 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006187 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008319 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008638 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008319 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011061 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016058 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005712 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005247 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005070 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011246 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016875 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007896 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009503 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011061 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016058 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005247 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005712 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013179 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020053 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010472 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011538 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004932 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009116 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011321 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012319 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016861 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005353 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006534 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006764 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011412 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004831 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005691 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019912 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007210 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009301 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006652 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018909 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010389 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010392 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018909 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010392 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012319 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016861 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005353 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006534 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006764 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011412 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004831 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005691 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006652 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019912 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007210 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009301 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013179 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020053 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010472 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011538 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004932 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009116 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011321 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010389 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004891 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006463 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004905 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018392 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010425 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007237 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004891 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006463 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004905 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018392 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010425 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005320 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005320 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007570 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007515 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005704 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008919 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004942 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006364 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015221 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008198 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006109 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005799 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006364 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008919 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004942 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006109 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007570 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005704 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007515 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015221 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008198 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.004795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.7329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4170 %
Double Excitation Contribution (+/-): 0.3064 % / 1.2766 %
||T1||/||T2|| : 7.8848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.698059 |
| 3 2 | 1 1 | 25 | | 0.698059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006023 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.005197 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | -0.005197 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006385 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005230 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006385 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005230 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005602 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011954 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.008211 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.017913 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.010189 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006385 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.005230 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006385 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.005230 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009477 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | -0.005642 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | -0.005642 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.006108 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006764 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.006108 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.012354 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.016584 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | -0.005892 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | 0.005271 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.005602 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.011954 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.017913 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.008211 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | -0.010189 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.012354 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016584 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005271 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005892 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013220 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020337 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010291 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011485 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009092 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011316 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012260 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016947 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005326 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006541 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006718 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011487 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005724 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.022114 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007343 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009517 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006772 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.020520 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011778 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010429 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.020520 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.010429 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.012260 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.016947 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.005326 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.006541 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.006718 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.011487 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.005724 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006772 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.022114 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.007343 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.009517 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.013220 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.020337 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.010291 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.011485 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009092 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.011316 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011778 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007237 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.005088 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.006358 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.018770 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | -0.010885 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | 0.007237 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | -0.005088 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.005035 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006358 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018770 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010885 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.005035 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005366 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | -0.005366 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009234 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.008809 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.009329 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008583 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.005148 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005547 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.005780 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017050 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.010235 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006646 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | 0.005780 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.008583 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.005148 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.009234 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.009329 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.008809 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.017050 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.010235 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006646 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9933
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.005033
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.712780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.712813 19.396640
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.691973594892659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5641 %
Double Excitation Contribution (+/-): 0.2880 % / 1.1479 %
||T1||/||T2|| : 8.2851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.697323 |
| 3 2 | 1 1 | 25 | | 0.697323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 3392 | -0.004949 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 3503 | 0.004949 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006185 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.005102 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.007293 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.005923 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | (-) 3433 | -0.005819 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.005068 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.011242 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.007895 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.016865 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | -0.009500 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.007293 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 5071 | 0.005819 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.005923 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006185 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | 0.005102 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008314 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.008632 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008314 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.011054 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.016049 |
| 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.005710 |
| 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005244 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.005068 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.011242 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.016865 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.007895 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.009500 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.011054 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.016049 |
| 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | -0.005244 |
| 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | -0.005710 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.013172 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020042 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.010465 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.011531 |
| 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.004930 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009113 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.011319 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.012312 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.016854 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.005350 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.006531 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.006762 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.011410 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004830 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | 0.005690 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019899 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.007209 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.009299 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006649 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018896 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.010382 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.010388 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018896 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.010388 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.012312 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.016854 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.005350 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.006531 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.006762 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.011410 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004830 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.005690 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006649 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019899 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.007209 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009299 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.013172 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020042 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.010465 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.011531 |
| 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | -0.004930 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.009113 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.011319 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.010382 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | (-) 27931 | 0.007232 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | (-) 27932 | -0.004889 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.006461 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004904 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.018381 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.010421 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | (-) 30651 | -0.007232 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | (-) 30765 | 0.004889 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004959 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.006461 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | -0.004904 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.018381 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | -0.010421 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004959 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | -0.005321 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.005321 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.007562 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.007511 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005699 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.008918 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004944 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (-) 41367 | -0.006359 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.015213 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.008197 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.006106 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005797 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (-) 44087 | -0.006359 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.008918 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004944 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.006106 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.007562 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005699 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.007511 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.015213 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.008197 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.004793
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.645121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5024833354 13.6732670986
2 0.5990045135 16.2997419590
3 0.6382759411 17.3683718657
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.902303699638608
@@ 5 2 -108.805782521584348
@@ 5 3 -108.766511093918680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9553 %
Double Excitation Contribution : 4.0447 %
||T1||/||T2|| : 4.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.663876 |
| 7 3 | 1 1 | 101 | | -0.663876 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9423 %
Double Excitation Contribution : 6.0577 %
||T1||/||T2|| : 3.9380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.372365 |
| 5 1 | 1 3 | 57 | | 0.766240 |
| 6 2 | 1 1 | 85 | | -0.310099 |
| 7 3 | 1 1 | 101 | | -0.310099 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072884 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059842 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053520 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193848
Printed all double excitations greater than 0.049225
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 : 92.0086 %
Double Excitation Contribution : 7.9914 %
||T1||/||T2|| : 3.3932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.563424 |
| 5 1 | 1 3 | 57 | | -0.539767 |
| 6 2 | 1 1 | 85 | | -0.368846 |
| 7 3 | 1 1 | 101 | | -0.368846 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073882 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.072015 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073882 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.072015 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.069012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191842
Printed all double excitations greater than 0.056538
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= 0.638276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502505 13.673867
2 0.599018 16.300106
3 0.638295 17.368891
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.766492009808928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9553 %
Double Excitation Contribution : 4.0447 %
||T1||/||T2|| : 4.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.663876 |
| 7 3 | 1 1 | 101 | | -0.663876 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067880 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195914
Printed all double excitations greater than 0.040223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9449 %
Double Excitation Contribution : 6.0551 %
||T1||/||T2|| : 3.9389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.372280 |
| 5 1 | 1 3 | 57 | | 0.766362 |
| 6 2 | 1 1 | 85 | | -0.310019 |
| 7 3 | 1 1 | 101 | | -0.310019 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072867 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059828 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053516 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193850
Printed all double excitations greater than 0.049214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0136 %
Double Excitation Contribution : 7.9864 %
||T1||/||T2|| : 3.3943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.563555 |
| 5 1 | 1 3 | 57 | | -0.539627 |
| 6 2 | 1 1 | 85 | | -0.368886 |
| 7 3 | 1 1 | 101 | | -0.368886 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.073841 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.071987 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.073841 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.071987 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | 0.068978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.191847
Printed all double excitations greater than 0.056520
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= 0.599018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502641 13.677569
2 0.599089 16.302048
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.805697793910497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9655 %
Double Excitation Contribution : 4.0345 %
||T1||/||T2|| : 4.8771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.663912 |
| 7 3 | 1 1 | 101 | | -0.663912 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067662 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195924
Printed all double excitations greater than 0.040172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9614 %
Double Excitation Contribution : 6.0386 %
||T1||/||T2|| : 3.9446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.372383 |
| 5 1 | 1 3 | 57 | | 0.766882 |
| 6 2 | 1 1 | 85 | | -0.309448 |
| 7 3 | 1 1 | 101 | | -0.309448 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072727 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.059739 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.053452 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.053452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049147
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502959 13.686215
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.502959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.502958 13.686190
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.901828803905715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9866 %
Double Excitation Contribution : 4.0134 %
||T1||/||T2|| : 4.8905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.663972 |
| 7 3 | 1 1 | 101 | | -0.663972 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067213 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195945
Printed all double excitations greater than 0.040067
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.587542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4146759514 11.2839066369
2 0.4557575116 12.4017927554
3 0.5835868718 15.8802065894
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.990111083607957
@@ 5 2 -108.949029523412321
@@ 5 3 -108.821200163201524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
||T1||/||T2|| : 12.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.651459 |
| 6 2 | 2 1 | 86 | | 0.253571 |
| 7 3 | 1 1 | 101 | | 0.651459 |
| 7 3 | 2 1 | 102 | | 0.253571 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1304 % / 0.5774 %
||T1||/||T2|| : 11.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.661730 |
| 6 2 | 2 1 | 86 | | -0.232566 |
| 7 3 | 1 1 | 101 | | 0.661730 |
| 7 3 | 2 1 | 102 | | 0.232566 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3703 %
Double Excitation Contribution (+/-): 0.3276 % / 1.3021 %
||T1||/||T2|| : 7.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.374851 |
| 5 1 | 1 3 | 57 | | 0.886840 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025532
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= 0.583587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414680 11.284019
2 0.455764 12.401962
3 0.583582 15.880079
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.821204867883822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3298 %
Double Excitation Contribution (+/-): 0.1650 % / 0.5052 %
||T1||/||T2|| : 12.1739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.651458 |
| 6 2 | 2 1 | 86 | | 0.253572 |
| 7 3 | 1 1 | 101 | | 0.651458 |
| 7 3 | 2 1 | 102 | | 0.253572 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006932 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008755 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006028 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004430 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005097 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003532 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003395 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003389 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005264 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004235 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011494 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003507 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007480 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003315 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003532 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003395 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004430 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005097 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003389 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005264 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004235 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003507 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007480 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003315 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003413 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003598 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008755 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008500 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006028 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005421 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011494 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006932 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004784 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003397 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005204 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003571 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003338 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003571 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003338 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003834 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008595 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005877 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008595 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005877 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003990 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003990 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008656 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003841 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003588 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005233 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005200 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003724 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003718 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003810 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008656 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003841 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003588 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006500 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004454 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004348 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008400 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004795 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009173 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004187 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003888 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004322 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005877 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006239 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003520 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009173 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004187 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005877 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004126 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003834 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008595 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005877 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008595 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005877 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003990 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003990 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005233 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005200 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003724 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003718 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008656 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003841 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003810 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008656 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003841 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003588 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003588 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009173 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004187 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005877 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006239 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003520 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006500 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004454 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004348 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008400 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004795 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009173 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004187 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003888 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004322 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005877 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003532 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003532 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003598 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008500 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005421 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004784 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003397 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005204 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.003275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2922 %
Double Excitation Contribution (+/-): 0.1304 % / 0.5774 %
||T1||/||T2|| : 11.8444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.661730 |
| 6 2 | 2 1 | 86 | | -0.232566 |
| 7 3 | 1 1 | 101 | | 0.661730 |
| 7 3 | 2 1 | 102 | | 0.232566 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006945 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003662 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010837 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006870 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004110 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005340 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006790 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004118 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006576 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003660 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004334 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004416 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003946 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003668 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004153 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003399 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003607 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003766 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006295 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004506 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003653 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011801 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004071 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006415 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003385 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003399 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003607 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004110 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005340 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004334 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003766 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006295 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004506 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003653 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004071 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006415 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003385 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004416 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003668 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004153 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006682 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003662 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010837 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005999 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006870 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011801 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006945 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006790 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004118 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006576 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003660 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003946 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008732 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006141 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004556 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004275 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003928 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005053 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005369 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003967 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003848 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004204 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003839 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008565 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003861 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003438 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003602 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007312 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004822 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003725 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004011 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004766 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008753 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004870 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009012 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004088 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003896 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004485 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005822 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004126 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004556 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004275 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008732 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006141 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003928 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005053 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005369 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003967 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003848 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004204 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003839 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008565 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003861 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003438 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003602 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004011 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003725 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007312 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004822 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004766 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008753 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004870 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009012 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004088 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003896 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004485 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005822 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004126 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004033 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004804 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004078 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005701 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004011 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005320 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003687 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005707 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003933 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004033 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004804 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004078 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005701 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006682 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004011 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005999 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005320 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003687 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005707 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.003365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3703 %
Double Excitation Contribution (+/-): 0.3276 % / 1.3021 %
||T1||/||T2|| : 7.7691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.374851 |
| 5 1 | 1 3 | 57 | | 0.886840 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.028323 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.036313 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.036313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025532
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= 0.455764
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414880 11.289453
2 0.456029 12.409167
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= 0.456029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414880 11.289446
2 0.456028 12.409156
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.948758916659685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3325 %
Double Excitation Contribution (+/-): 0.1644 % / 0.5031 %
||T1||/||T2|| : 12.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.651413 |
| 6 2 | 2 1 | 86 | | 0.253665 |
| 7 3 | 1 1 | 101 | | 0.651413 |
| 7 3 | 2 1 | 102 | | 0.253665 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006914 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008693 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006010 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004415 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005079 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003526 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003389 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003350 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005222 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004220 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011429 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003484 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007446 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003308 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003526 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003389 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004415 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005079 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003350 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005222 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004220 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003484 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007446 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003308 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003406 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003547 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008693 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008487 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006010 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011429 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006914 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004766 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005194 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003564 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003564 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008579 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005873 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008579 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005873 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008627 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003580 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005217 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005187 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003717 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003716 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003792 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008627 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003580 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006470 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004439 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008379 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004785 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009155 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004182 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003877 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004315 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005874 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006227 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003518 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009155 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004182 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005874 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004120 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008579 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005873 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008579 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005873 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005217 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005187 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003717 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003716 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008627 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003792 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008627 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003580 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003580 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009155 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004182 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005874 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006227 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003518 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006470 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004439 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008379 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004785 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009155 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004182 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003877 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004315 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005874 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004120 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003526 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003526 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003547 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008487 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004766 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005194 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2950 %
Double Excitation Contribution (+/-): 0.1298 % / 0.5753 %
||T1||/||T2|| : 11.8675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.661717 |
| 6 2 | 2 1 | 86 | | -0.232613 |
| 7 3 | 1 1 | 101 | | 0.661717 |
| 7 3 | 2 1 | 102 | | 0.232613 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.006928 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003612 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010828 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006877 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004085 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005326 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.006769 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | -0.004119 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006569 |
| 5 2 1 2 | 16 4 1 1 | 16 85 | (-) 14296 | -0.003659 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004316 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004410 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003942 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.003662 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004148 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003392 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | -0.003603 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | -0.003727 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.006249 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.004493 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | (-) 14087 | 0.003647 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011735 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.004047 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.006383 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003379 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003392 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003603 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | -0.004085 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005326 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004316 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003727 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.006249 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004493 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | (-) 16759 | -0.003647 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.004047 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006383 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003379 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004410 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.003662 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004148 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.006628 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003612 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010828 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.005980 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006877 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011735 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006928 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.006769 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | 0.004119 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006569 |
| 1 3 5 3 | 7 4 1 1 | 123 100 | (-) 16953 | 0.003659 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003942 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003909 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008716 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.006138 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004548 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.004273 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | -0.003923 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005040 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.005358 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003960 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003846 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004186 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003819 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.008537 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | 0.003860 |
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.003426 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | -0.003593 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007278 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004805 |
| 8 1 3 2 | 7 7 1 1 | 83 52 | (-) 34287 | 0.003721 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004005 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004749 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008732 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004860 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008992 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.004081 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003887 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | 0.004478 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005818 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004118 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003909 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004548 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004273 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008716 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.006138 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003923 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005040 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005358 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003960 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003846 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004186 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003819 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008537 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003860 |
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.003426 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003593 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004005 |
| 7 1 1 3 | 8 7 3 1 | 40 60 | (-) 47924 | -0.003721 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.007278 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004805 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004749 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008732 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004860 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008992 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004081 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003887 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004478 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005818 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004026 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004795 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.004076 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.005682 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.003994 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005318 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003678 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005695 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003931 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004026 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004795 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.004076 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.005682 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006628 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.003994 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005980 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005318 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003678 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005695 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.003359
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.414880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.414945 11.291225
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -108.989842132525482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3332 %
Double Excitation Contribution (+/-): 0.1642 % / 0.5026 %
||T1||/||T2|| : 12.2051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.651411 |
| 6 2 | 2 1 | 86 | | 0.253663 |
| 7 3 | 1 1 | 101 | | 0.651411 |
| 7 3 | 2 1 | 102 | | 0.253663 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.006909 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008683 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006005 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004412 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005076 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003524 |
| 1 2 5 2 | 3 2 1 1 | 119 83 | (+) 14059 | 0.003385 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (+) 14084 | 0.003344 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.005214 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | 0.004217 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011417 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003480 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.007437 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003305 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003524 |
| 5 3 1 3 | 15 3 3 1 | 71 99 | (+) 16731 | 0.003385 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004412 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.005076 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (+) 16756 | 0.003344 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.005214 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.004217 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003480 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.007437 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003305 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003404 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003539 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008683 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008482 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006005 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005425 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011417 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.006909 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.004759 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003395 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005191 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003561 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003341 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003561 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003341 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003833 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008574 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005872 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008574 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005872 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003985 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | -0.003985 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.008623 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003840 |
| 6 2 1 1 | 7 4 1 3 | 7 34 | (-) 32159 | -0.003579 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005214 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.005184 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003715 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003715 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003789 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.008623 |
| 2 2 5 1 | 6 2 2 3 | 105 32 | (-) 32029 | -0.003840 |
| 2 2 5 1 | 12 3 1 3 | 96 33 | (-) 32134 | 0.003579 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006465 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004436 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004326 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008375 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004784 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009151 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | 0.004181 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | -0.003876 |
| 2 1 5 2 | 6 8 2 1 | 105 53 | (-) 34423 | -0.004314 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005873 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | 0.006222 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003517 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009151 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | 0.004181 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005873 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004118 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003833 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008574 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005872 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008574 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.005872 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | -0.003985 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003985 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005214 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.005184 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003715 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003715 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.008623 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003840 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003789 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.008623 |
| 3 3 5 1 | 14 2 2 3 | 113 32 | (-) 44805 | 0.003840 |
| 3 3 5 1 | 10 3 1 3 | 94 33 | (-) 44900 | -0.003579 |
| 3 3 5 1 | 5 3 2 3 | 104 33 | (-) 44910 | -0.003579 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009151 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | 0.004181 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005873 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006222 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003517 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.006465 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004436 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004326 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008375 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004784 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009151 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | -0.004181 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | -0.003876 |
| 3 1 5 3 | 5 8 1 1 | 89 61 | (-) 48087 | -0.004314 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005873 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004118 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003524 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003524 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003539 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008482 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005425 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.004759 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | 0.003395 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005191 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003266
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.723263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311145351 11.7312232519
2 0.7120249127 19.3751834661
3 0.7144205193 19.4403712381
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.973672499979727
@@ 6 2 -108.692762122351951
@@ 6 3 -108.690366515739257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9846 %
Double Excitation Contribution : 7.0154 %
||T1||/||T2|| : 3.6407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.925771 |
| 6 1 | 2 3 | 34 | | 0.252495 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089071 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066624 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2993 %
Double Excitation Contribution : 8.7007 %
||T1||/||T2|| : 3.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938635 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065467 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111325 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106358 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066528 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.073016 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5395 %
Double Excitation Contribution : 5.4605 %
||T1||/||T2|| : 4.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.961813 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054847 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063435 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056933 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068104 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046912 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052384 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046735
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= 0.714421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431126 11.731523
2 0.712033 19.375415
3 0.714451 19.441193
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.690336304889598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9883 %
Double Excitation Contribution : 7.0117 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.925791 |
| 6 1 | 2 3 | 34 | | 0.252493 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3071 %
Double Excitation Contribution : 8.6929 %
||T1||/||T2|| : 3.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938638 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5430 %
Double Excitation Contribution : 5.4570 %
||T1||/||T2|| : 4.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.961818 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054823 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.063395 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056896 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068072 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.046901 |
| 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.052353 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.050844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046720
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= 0.712033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431127 11.731558
2 0.712034 19.375419
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.692753467653290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9883 %
Double Excitation Contribution : 7.0117 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.925792 |
| 6 1 | 2 3 | 34 | | 0.252493 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.089035 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066612 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.137929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3072 %
Double Excitation Contribution : 8.6928 %
||T1||/||T2|| : 3.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.938638 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | 0.065448 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.111264 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.106290 |
| 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | 0.066506 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.072959 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.065531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058967
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431419 11.739512
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431419 11.739508
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -108.973368054266459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1210 %
Double Excitation Contribution : 6.8790 %
||T1||/||T2|| : 3.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.926502 |
| 6 1 | 2 3 | 34 | | 0.252496 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.087799 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.066075 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.136220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192998
Printed all double excitations greater than 0.052456
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.721034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797452206 10.3333930998
2 0.6973079870 18.9747155472
3 0.7143743318 19.4391144134
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.025041814430907
@@ 6 2 -108.707479048025206
@@ 6 3 -108.690412703197907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5204 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
||T1||/||T2|| : 8.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.941238 |
| 6 1 | 2 3 | 34 | | 0.301937 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0073 %
Double Excitation Contribution (+/-): 0.3283 % / 1.6643 %
||T1||/||T2|| : 7.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.741413 |
| 5 2 | 1 1 | 49 | | -0.595840 |
| 6 1 | 2 3 | 34 | | -0.221071 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040606 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042883 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.3682 % / 1.8836 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.588141 |
| 5 2 | 1 1 | 49 | | 0.782201 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036090 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031329 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.714374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379742 10.333305
2 0.697300 18.974497
3 0.714369 19.438975
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.690417818819256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5204 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
||T1||/||T2|| : 8.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.941239 |
| 6 1 | 2 3 | 34 | | 0.301934 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048968 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028645 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027033 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.027000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.3283 % / 1.6649 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.741769 |
| 5 2 | 1 1 | 49 | | -0.595379 |
| 6 1 | 2 3 | 34 | | -0.221123 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040628 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042902 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7488 %
Double Excitation Contribution (+/-): 0.3682 % / 1.8830 %
||T1||/||T2|| : 6.5894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.587704 |
| 5 2 | 1 1 | 49 | | 0.782542 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.036066 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.031304 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.031924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030008
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= 0.697300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379772 10.334115
2 0.697342 18.975653
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.707444603195029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.2865 % / 1.1913 %
||T1||/||T2|| : 8.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.941254 |
| 6 1 | 2 3 | 34 | | 0.301919 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048929 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028630 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027012 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0108 %
Double Excitation Contribution (+/-): 0.3275 % / 1.6617 %
||T1||/||T2|| : 7.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | 0.741831 |
| 5 2 | 1 1 | 49 | | -0.595355 |
| 6 1 | 2 3 | 34 | | -0.221081 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.040576 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.042850 |
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380140 10.344134
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380140 10.344137
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 -109.024647001622597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5492 %
Double Excitation Contribution (+/-): 0.2819 % / 1.1689 %
||T1||/||T2|| : 8.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.941457 |
| 6 1 | 2 3 | 34 | | 0.301745 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048242 |
| 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | 0.028366 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026697 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024090
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.723263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311145351 11.7312232519
2 0.7120249127 19.3751834661
3 0.7144205193 19.4403712381
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.973672499979727
@@ 7 2 -108.692762122352079
@@ 7 3 -108.690366515739299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9846 %
Double Excitation Contribution : 7.0154 %
||T1||/||T2|| : 3.6407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.925771 |
| 7 1 | 2 3 | 34 | | 0.252495 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137968 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066624 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2993 %
Double Excitation Contribution : 8.7007 %
||T1||/||T2|| : 3.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938635 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066528 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106358 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111325 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065467 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065555 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.073016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191101
Printed all double excitations greater than 0.058994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5395 %
Double Excitation Contribution : 5.4605 %
||T1||/||T2|| : 4.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.961813 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052728 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054847 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068104 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046912 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052384 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050874 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056933 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046735
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= 0.714421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431126 11.731523
2 0.712033 19.375415
3 0.714451 19.441193
Converged root to diff. -0.000030 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.690336304889655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9883 %
Double Excitation Contribution : 7.0117 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.925791 |
| 7 1 | 2 3 | 34 | | 0.252493 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3071 %
Double Excitation Contribution : 8.6929 %
||T1||/||T2|| : 3.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938638 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058967
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5430 %
Double Excitation Contribution : 5.4570 %
||T1||/||T2|| : 4.1624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.961818 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.052703 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054823 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068072 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.046901 |
| 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.052353 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.050844 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056896 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.063395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194466
Printed all double excitations greater than 0.046720
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= 0.712033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431127 11.731558
2 0.712034 19.375419
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.692753467653404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9883 %
Double Excitation Contribution : 7.0117 %
||T1||/||T2|| : 3.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.925792 |
| 7 1 | 2 3 | 34 | | 0.252493 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.137929 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066612 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.089035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.192861
Printed all double excitations greater than 0.052959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3072 %
Double Excitation Contribution : 8.6928 %
||T1||/||T2|| : 3.2409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.938638 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | 0.066506 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.106290 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.111264 |
| 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | 0.065448 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.065531 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.072959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191110
Printed all double excitations greater than 0.058967
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431127
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431419 11.739512
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.431419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.431419 11.739508
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -108.973368054266459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1210 %
Double Excitation Contribution : 6.8790 %
||T1||/||T2|| : 3.6793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.926502 |
| 7 1 | 2 3 | 34 | | 0.252496 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.136220 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.066075 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.087799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.192998
Printed all double excitations greater than 0.052456
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.721034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3797452206 10.3333930998
2 0.6973079870 18.9747155472
3 0.7143743318 19.4391144134
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.025041814430907
@@ 7 2 -108.707479048025263
@@ 7 3 -108.690412703197978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5204 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
||T1||/||T2|| : 8.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.941238 |
| 7 1 | 2 3 | 34 | | 0.301937 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027001 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0073 %
Double Excitation Contribution (+/-): 0.3283 % / 1.6643 %
||T1||/||T2|| : 7.0131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.741413 |
| 5 3 | 1 1 | 57 | | -0.595840 |
| 7 1 | 2 3 | 34 | | -0.221071 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042883 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040606 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7482 %
Double Excitation Contribution (+/-): 0.3682 % / 1.8836 %
||T1||/||T2|| : 6.5886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.588141 |
| 5 3 | 1 1 | 57 | | 0.782201 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031329 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036090 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197735
Printed all double excitations greater than 0.030012
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= 0.714374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379742 10.333305
2 0.697300 18.974497
3 0.714369 19.438975
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.690417818819299
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5204 %
Double Excitation Contribution (+/-): 0.2869 % / 1.1927 %
||T1||/||T2|| : 8.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.941239 |
| 7 1 | 2 3 | 34 | | 0.301934 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027033 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028645 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.027000 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198515
Printed all double excitations greater than 0.024328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0068 %
Double Excitation Contribution (+/-): 0.3283 % / 1.6649 %
||T1||/||T2|| : 7.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.741769 |
| 5 3 | 1 1 | 57 | | -0.595379 |
| 7 1 | 2 3 | 34 | | -0.221123 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042902 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040628 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.197997
Printed all double excitations greater than 0.028236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7488 %
Double Excitation Contribution (+/-): 0.3682 % / 1.8830 %
||T1||/||T2|| : 6.5894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.587704 |
| 5 3 | 1 1 | 57 | | 0.782542 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.031304 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.036066 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.031924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.197736
Printed all double excitations greater than 0.030008
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= 0.697300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.379772 10.334115
2 0.697342 18.975653
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.707444603195086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5222 %
Double Excitation Contribution (+/-): 0.2865 % / 1.1913 %
||T1||/||T2|| : 8.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.941254 |
| 7 1 | 2 3 | 34 | | 0.301919 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027012 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028630 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026976 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0108 %
Double Excitation Contribution (+/-): 0.3275 % / 1.6617 %
||T1||/||T2|| : 7.0193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | 0.741831 |
| 5 3 | 1 1 | 57 | | -0.595355 |
| 7 1 | 2 3 | 34 | | -0.221081 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.042850 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.040576 |
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.031170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028208
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.379772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380140 10.344134
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380140 10.344137
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 -109.024647001622597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5492 %
Double Excitation Contribution (+/-): 0.2819 % / 1.1689 %
||T1||/||T2|| : 8.2418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.941457 |
| 7 1 | 2 3 | 34 | | 0.301745 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026697 |
| 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | 0.028366 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026573 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198544
Printed all double excitations greater than 0.024090
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.910979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4901282634 13.3370684887
2 0.5014645489 13.6455445075
3 0.9016375611 24.5348060924
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.914658771591235
@@ 8 2 -108.903322486147715
@@ 8 3 -108.503149473967255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution : 2.7231 %
||T1||/||T2|| : 5.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663469 |
| 6 3 | 2 1 | 42 | | 0.210030 |
| 7 2 | 1 1 | 25 | | -0.663469 |
| 7 2 | 2 1 | 26 | | -0.210030 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8865 %
Double Excitation Contribution : 4.1135 %
||T1||/||T2|| : 4.8281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663685 |
| 7 2 | 1 1 | 25 | | 0.663685 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069364 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195843
Printed all double excitations greater than 0.040564
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6739 %
Double Excitation Contribution : 7.3261 %
||T1||/||T2|| : 3.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.647269 |
| 7 2 | 2 1 | 26 | | 0.651702 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062231 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062457 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.062011 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192535
Printed all double excitations greater than 0.054134
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= 0.901638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.490156 13.337817
2 0.501505 13.646632
3 0.901677 24.535884
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.503109843599916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2769 %
Double Excitation Contribution : 2.7231 %
||T1||/||T2|| : 5.9768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663469 |
| 6 3 | 2 1 | 42 | | 0.210030 |
| 7 2 | 1 1 | 25 | | -0.663469 |
| 7 2 | 2 1 | 26 | | -0.210030 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009714 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008011 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008843 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007900 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009397 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008154 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011606 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.010009 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009932 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.007998 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010436 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016811 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008641 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010436 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009238 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011349 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007916 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009397 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008154 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011606 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016811 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008641 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010436 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009238 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.010009 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009932 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.007998 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010436 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011349 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007916 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008843 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007900 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009714 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008011 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007773 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017331 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012137 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017331 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012137 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007287 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007287 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.007059 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008239 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009842 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.011066 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008171 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007865 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017653 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007659 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017653 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007659 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007105 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007105 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007922 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007922 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007351 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007351 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018795 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008424 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018795 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008424 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011831 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011831 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008982 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007773 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017331 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012137 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017331 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012137 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007287 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007287 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017653 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007659 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.007059 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007105 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008239 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009842 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.011066 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008171 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007865 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017653 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007659 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007105 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018795 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008424 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007922 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007351 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007922 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007351 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011831 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018795 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008424 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011831 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008982 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009397 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008154 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.011110 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009371 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010436 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007133 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007363 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007607 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011262 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.014087 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011606 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009399 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008141 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007718 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009823 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011485 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011349 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006868 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007916 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.013059 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006782 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018603 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016249 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010436 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010320 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006980 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008796 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009397 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008154 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018603 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016249 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010436 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010320 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.014087 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011606 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009399 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008141 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009823 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011485 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011349 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.011110 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009371 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010436 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007133 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006868 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007916 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.013059 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006980 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011262 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007718 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008796 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007363 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007607 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.006601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8888 %
Double Excitation Contribution : 4.1112 %
||T1||/||T2|| : 4.8295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663692 |
| 7 2 | 1 1 | 25 | | 0.663691 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069321 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6803 %
Double Excitation Contribution : 7.3197 %
||T1||/||T2|| : 3.5583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.647292 |
| 7 2 | 2 1 | 26 | | 0.651724 |
+-----------------------------------------------------------------------------+
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.062192 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.062417 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.061972 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.061857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.192541
Printed all double excitations greater than 0.054110
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= 0.501505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491327 13.369681
2 0.502963 13.686321
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= 0.502963
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491323 13.369588
2 0.502959 13.686204
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.901828295102746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3057 %
Double Excitation Contribution : 2.6943 %
||T1||/||T2|| : 6.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663496 |
| 6 3 | 2 1 | 42 | | 0.210266 |
| 7 2 | 1 1 | 25 | | -0.663496 |
| 7 2 | 2 1 | 26 | | -0.210266 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.006566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9869 %
Double Excitation Contribution : 4.0131 %
||T1||/||T2|| : 4.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663975 |
| 7 2 | 1 1 | 25 | | 0.663975 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067206 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491350 13.370324
Converged root to diff. -0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.913436655298753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3057 %
Double Excitation Contribution : 2.6943 %
||T1||/||T2|| : 6.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.663496 |
| 6 3 | 2 1 | 42 | | 0.210266 |
| 7 2 | 1 1 | 25 | | -0.663496 |
| 7 2 | 2 1 | 26 | | -0.210266 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009676 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008009 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008833 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007894 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | -0.006582 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009350 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.008142 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.011489 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.009986 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.009928 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.008021 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010422 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016742 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.008643 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010422 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009255 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011285 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.007898 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009350 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.008142 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.011489 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016742 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.008643 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010422 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009255 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.009986 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.009928 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.008021 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010422 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011285 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.007898 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | 0.008833 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007894 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | 0.006582 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009676 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008009 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007769 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017237 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.012123 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.017237 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012123 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007272 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007272 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.006902 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008048 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009753 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.010984 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008101 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007855 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.017476 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007655 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.017476 |
| 2 3 5 1 | 14 2 2 3 | 113 32 | 15547 | -0.007655 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.007063 |
| 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.007063 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.007887 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.007887 |
| 5 4 2 2 | 8 7 1 1 | 56 52 | 17770 | -0.007328 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | 17780 | -0.007328 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018681 |
| 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.008394 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018681 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.008394 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011812 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011812 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008931 |
| 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.006576 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007769 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.017237 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.012123 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017237 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.012123 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007272 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007272 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.017476 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007655 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.006902 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.007063 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008048 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009753 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.010984 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008101 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007855 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.017476 |
| 3 2 5 1 | 6 2 2 3 | 105 32 | 28307 | -0.007655 |
| 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.007063 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018681 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.008394 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.007887 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | 31436 | -0.007328 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.007887 |
| 5 1 3 2 | 11 15 1 1 | 67 60 | 31461 | 0.007328 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011812 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018681 |
| 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.008394 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011812 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008931 |
| 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.006576 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.009350 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.008142 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010692 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009380 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010422 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007191 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.007249 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.007581 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.011122 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.013704 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.011489 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.009295 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | -0.008074 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.007696 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009575 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.011359 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011285 |
| 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.006827 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.007898 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.012831 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006744 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.018134 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016195 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010422 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010362 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006942 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008678 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.009350 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.008142 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.018134 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016195 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010422 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010362 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.013704 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.011489 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.009295 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.008074 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009575 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.011359 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011285 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010692 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009380 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010422 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007191 |
| 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.006827 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.007898 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.012831 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006942 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.011122 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.007696 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008678 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.007249 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.007581 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.006566
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.899069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4550294940 12.3819823871
2 0.4837804332 13.1643352413
3 0.8689487443 23.6452981391
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.949757541071023
@@ 8 2 -108.921006601826519
@@ 8 3 -108.535838290764872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2849 %
Double Excitation Contribution (+/-): 0.1321 % / 0.5830 %
||T1||/||T2|| : 11.7828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.661788 |
| 6 3 | 2 1 | 42 | | 0.232380 |
| 7 2 | 1 1 | 25 | | 0.661788 |
| 7 2 | 2 1 | 26 | | 0.232380 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004743 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004342 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003415 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005415 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006224 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005038 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003638 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003415 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006828 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005415 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006224 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006051 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005038 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003638 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004743 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004342 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008777 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006149 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004578 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005087 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005401 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003988 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008641 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003887 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003624 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003469 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007398 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004862 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004028 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003735 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004814 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008808 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004892 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003712 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003920 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004502 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009065 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004105 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005833 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004145 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004578 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008777 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006149 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008641 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003624 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005087 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005401 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003988 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003887 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003469 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009065 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004105 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004028 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003735 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005833 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007398 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004862 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004814 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008808 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004892 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003712 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003920 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004502 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004145 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004054 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004827 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003617 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004084 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005167 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004435 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003425 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005315 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003875 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006424 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005752 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004543 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003676 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003650 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004186 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005381 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005738 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004144 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006501 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003388 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010611 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006199 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003968 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003399 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004384 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004054 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004827 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003617 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004084 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010611 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006199 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003968 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003875 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006424 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005752 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004543 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003676 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004186 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005381 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005738 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006828 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005167 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004435 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006051 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003425 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004144 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006501 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003399 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005315 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003650 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004384 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7668 %
Double Excitation Contribution (+/-): 0.1642 % / 1.0690 %
||T1||/||T2|| : 8.9492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.667724 |
| 6 3 | 2 1 | 42 | | 0.213977 |
| 7 2 | 1 1 | 25 | | -0.667724 |
| 7 2 | 2 1 | 26 | | -0.213977 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035587 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3226 %
Double Excitation Contribution (+/-): 0.9524 % / 89.7250 %
||T1||/||T2|| : 0.3206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.226526 |
| 6 3 | 2 1 | 42 | | -0.093403 |
| 7 2 | 2 1 | 26 | | -0.093486 |
| 8 1 | 1 3 | 17 | | 0.135418 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.607480 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193760 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.607485 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.061066
Printed all double excitations greater than 0.190449
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= 0.868949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455106 12.384064
2 0.483904 13.167710
3 0.869742 23.666875
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= 0.869742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455105 12.384024
2 0.483902 13.167651
3 0.869723 23.666375
Converged root to diff. 0.000018 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.535063743093147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2856 %
Double Excitation Contribution (+/-): 0.1320 % / 0.5824 %
||T1||/||T2|| : 11.7889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.661781 |
| 6 3 | 2 1 | 42 | | 0.232402 |
| 7 2 | 1 1 | 25 | | 0.661781 |
| 7 2 | 2 1 | 26 | | 0.232401 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004741 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003728 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004341 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003413 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004866 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003539 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005412 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006222 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005037 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003639 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003413 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006815 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005412 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006222 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.006045 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005037 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003639 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004866 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003539 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004741 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003728 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004341 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003912 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008773 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006148 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004575 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004279 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003939 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005083 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005397 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003986 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003852 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008634 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003864 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004252 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003882 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003622 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003468 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007391 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004859 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004026 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003734 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004809 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008803 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004890 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003710 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003917 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004501 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009060 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004103 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005832 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004143 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003912 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004575 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004279 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008773 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006148 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003939 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008634 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003864 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003622 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005084 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005397 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003986 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003852 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004252 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003882 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003468 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009060 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004103 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004026 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003734 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005832 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007391 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004859 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004809 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008803 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004890 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003710 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003917 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004501 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004143 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004052 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004825 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003615 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004083 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.005154 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004434 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005326 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003426 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005307 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003865 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006412 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005747 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004539 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003673 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003648 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004178 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005377 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005736 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003940 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004137 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006493 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003386 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010594 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006198 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003970 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003398 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004377 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004052 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004825 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003615 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004083 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010594 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006198 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003970 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003865 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006412 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005747 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004539 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003673 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004178 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005377 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005736 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006815 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.005154 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004434 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006045 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005326 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003426 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003940 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004137 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006493 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003398 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005307 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003648 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004377 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7690 %
Double Excitation Contribution (+/-): 0.1640 % / 1.0670 %
||T1||/||T2|| : 8.9575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.667733 |
| 6 3 | 2 1 | 42 | | 0.213976 |
| 7 2 | 1 1 | 25 | | -0.667733 |
| 7 2 | 2 1 | 26 | | -0.213975 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035514 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5159 %
Double Excitation Contribution (+/-): 0.9495 % / 89.5346 %
||T1||/||T2|| : 0.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | -0.227713 |
| 6 3 | 2 1 | 42 | | -0.096537 |
| 7 2 | 2 1 | 26 | | -0.096508 |
| 8 1 | 1 3 | 17 | | 0.135525 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.606760 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.193723 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.606760 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.193723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.061696
Printed all double excitations greater than 0.190246
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= 0.483902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455974 12.407695
2 0.485280 13.205152
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= 0.485280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.455972 12.407639
2 0.485278 13.205075
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -108.919509461550291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5757 %
||T1||/||T2|| : 11.8631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.661720 |
| 6 3 | 2 1 | 42 | | 0.232604 |
| 7 2 | 1 1 | 25 | | 0.661720 |
| 7 2 | 2 1 | 26 | | 0.232604 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7997 %
Double Excitation Contribution (+/-): 0.1614 % / 1.0389 %
||T1||/||T2|| : 9.0725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.667763 |
| 6 3 | 2 1 | 42 | | 0.214218 |
| 7 2 | 1 1 | 25 | | -0.667763 |
| 7 2 | 2 1 | 26 | | -0.214218 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034403 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.198796
Printed all double excitations greater than 0.021912
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.455972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456016 12.408820
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -108.948771273538512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2945 %
Double Excitation Contribution (+/-): 0.1299 % / 0.5757 %
||T1||/||T2|| : 11.8631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.661720 |
| 6 3 | 2 1 | 42 | | 0.232604 |
| 7 2 | 1 1 | 25 | | 0.661720 |
| 7 2 | 2 1 | 26 | | 0.232604 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004708 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003722 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004329 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003394 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004865 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003538 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.005367 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006196 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005026 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003643 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003394 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.006639 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.005367 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006196 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005984 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005026 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003643 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004865 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003538 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004708 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003722 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004329 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003909 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008719 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006138 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004550 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.004273 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.003924 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005041 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.005360 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003962 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003846 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.008541 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003860 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004189 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003821 |
| 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | -0.003594 |
| 2 3 5 1 | 3 3 2 3 | 102 33 | (-) 15650 | 0.003429 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007282 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004807 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004007 |
| 5 4 2 2 | 18 7 1 1 | 66 52 | (-) 17780 | -0.003722 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004753 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008735 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.004862 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003680 |
| 2 4 5 2 | 8 7 2 1 | 107 52 | (-) 17821 | -0.003889 |
| 2 4 5 2 | 6 8 2 1 | 105 53 | (-) 17933 | -0.004479 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008995 |
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004082 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005819 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004120 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003909 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004550 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.004273 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008719 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006138 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.003924 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.008541 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003860 |
| 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | -0.003594 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005041 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005360 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003962 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003846 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004189 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003821 |
| 3 2 5 1 | 10 3 1 3 | 94 33 | (-) 28410 | 0.003429 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008995 |
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | 0.004082 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004007 |
| 7 1 1 2 | 10 15 3 1 | 42 60 | (-) 31436 | 0.003722 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005819 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004807 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004753 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008735 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.004862 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003680 |
| 3 1 5 2 | 7 15 1 1 | 91 60 | (-) 31485 | -0.003889 |
| 3 1 5 2 | 5 16 1 1 | 89 61 | (-) 31597 | -0.004479 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004120 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004027 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004797 |
| 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.003604 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004076 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004994 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004424 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005318 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003444 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005242 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.003733 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.006258 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005684 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.004495 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.003649 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003632 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.004091 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005329 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005697 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003931 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.004054 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.006390 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003367 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.010375 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006175 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003987 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003380 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004320 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004027 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004797 |
| 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | 0.003604 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004076 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.010375 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006175 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003987 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.003733 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.006258 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005684 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.004495 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.003649 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.004091 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005329 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005697 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.006639 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004994 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004424 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005984 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005318 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003444 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003931 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.004054 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.006390 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003380 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005242 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003632 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004320 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199293
Printed all double excitations greater than 0.003360
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9361523253
Total MP2 energy: -109.3822218898
Total CC2 energy: -109.3862481842
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6072139 | 16.52313 | 133268.052 | 95.08 |
| ^1Ag | 2 | 0.6846542 | 18.63039 | 150264.237 | 96.13 |
| ^1Ag | 3 | 0.7138765 | 19.42557 | 156677.779 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5621266 | 15.29624 | 123372.531 | 98.70 |
| ^3Ag | 2 | 0.6571357 | 17.88157 | 144224.606 | 98.69 |
| ^3Ag | 3 | 0.7060856 | 19.21357 | 154967.882 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 |
| ^1B3u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 |
| ^1B3u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 |
| ^3B3u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 |
| ^3B3u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5541310 | 15.07867 | 121617.699 | 94.66 |
| ^1B2u | 2 | 0.6360424 | 17.30759 | 139595.169 | 95.35 |
| ^1B2u | 3 | 0.6904277 | 18.78749 | 151531.369 | 96.82 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4595308 | 12.50447 | 100855.362 | 98.83 |
| ^3B2u | 2 | 0.6240196 | 16.98044 | 136956.465 | 98.54 |
| ^3B2u | 3 | 0.6810747 | 18.53299 | 149478.625 | 98.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7358199 | 20.02268 | 161493.804 | 96.99 |
| ^1B1g | 2 | 0.7404964 | 20.14993 | 162520.175 | 97.11 |
| ^1B1g | 3 | 0.9828623 | 26.74504 | 215713.342 | 95.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7280048 | 19.81002 | 159778.575 | 99.11 |
| ^3B1g | 2 | 0.7412691 | 20.17096 | 162689.764 | 99.03 |
| ^3B1g | 3 | 0.9729594 | 26.47557 | 213539.894 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5176345 | 14.08555 | 113607.633 | 97.79 |
| ^1B1u | 2 | 0.6027999 | 16.40302 | 132299.276 | 95.70 |
| ^1B1u | 3 | 0.6405105 | 17.42918 | 140575.794 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4263543 | 11.60169 | 93573.948 | 99.51 |
| ^3B1u | 2 | 0.4659733 | 12.67978 | 102269.307 | 99.48 |
| ^3B1u | 3 | 0.5861882 | 15.95099 | 128653.443 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 |
| ^1B2g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 |
| ^1B2g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 |
| ^3B2g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 |
| ^3B2g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4348765 | 11.83359 | 95444.349 | 95.76 |
| ^1B3g | 2 | 0.7130293 | 19.40251 | 156491.847 | 94.92 |
| ^1B3g | 3 | 0.7277398 | 19.80281 | 159720.418 | 96.48 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3839779 | 10.44857 | 84273.401 | 98.96 |
| ^3B3g | 2 | 0.7022518 | 19.10924 | 154126.461 | 98.59 |
| ^3B3g | 3 | 0.7255964 | 19.74448 | 159249.991 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.5015829 | 13.64877 | 110084.727 | 98.10 |
| ^1Au | 2 | 0.5176344 | 14.08555 | 113607.614 | 97.79 |
| ^1Au | 3 | 0.9185803 | 24.99584 | 201605.075 | 96.41 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4659720 | 12.67974 | 102269.043 | 99.48 |
| ^3Au | 2 | 0.5012580 | 13.63992 | 110013.405 | 99.31 |
| ^3Au | 3 | 0.9071218 | 24.68404 | 199090.211 | 98.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7790342550
2 ^1Ag -108.7015939376
3 ^1Ag -108.6723716877
1 ^3Ag -108.8241215665
2 ^3Ag -108.7291125237
3 ^3Ag -108.6801625552
1 ^1B3u -108.8321171681
2 ^1B3u -108.7502057887
3 ^1B3u -108.6958204609
1 ^3B3u -108.9267173372
2 ^3B3u -108.7622286090
3 ^3B3u -108.7051734495
1 ^1B2u -108.8321171681
2 ^1B2u -108.7502057887
3 ^1B2u -108.6958204609
1 ^3B2u -108.9267173372
2 ^3B2u -108.7622286090
3 ^3B2u -108.7051734495
1 ^1B1g -108.6504282639
2 ^1B1g -108.6457517726
3 ^1B1g -108.4033858683
1 ^3B1g -108.6582434220
2 ^3B1g -108.6449790702
3 ^3B1g -108.4132888288
1 ^1B1u -108.8686137155
2 ^1B1u -108.7834483235
3 ^1B1u -108.7457377309
1 ^3B1u -108.9598939029
2 ^3B1u -108.9202749291
3 ^3B1u -108.8000599601
1 ^1B2g -108.9513717287
2 ^1B2g -108.6732188582
3 ^1B2g -108.6585084069
1 ^3B2g -109.0022703141
2 ^3B2g -108.6839963490
3 ^3B2g -108.6606518296
1 ^1B3g -108.9513717287
2 ^1B3g -108.6732188582
3 ^1B3g -108.6585084069
1 ^3B3g -109.0022703141
2 ^3B3g -108.6839963490
3 ^3B3g -108.6606518296
1 ^1Au -108.8846652550
2 ^1Au -108.8686138026
3 ^1Au -108.4676678654
1 ^3Au -108.9202761352
2 ^3Au -108.8849902248
3 ^3Au -108.4791264285
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3862481842
Total CCSD energy: -109.3878713172
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6120805 | 16.65556 | 134336.152 | 94.47 |
| ^1Ag | 2 | 0.6819988 | 18.55813 | 149681.441 | 94.71 |
| ^1Ag | 3 | 0.7271228 | 19.78602 | 159585.017 | 93.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5636194 | 15.33686 | 123700.166 | 98.67 |
| ^3Ag | 2 | 0.6574196 | 17.88930 | 144286.920 | 98.51 |
| ^3Ag | 3 | 0.7075091 | 19.25230 | 155280.299 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 |
| ^1B3u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 |
| ^1B3u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 |
| ^3B3u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 |
| ^3B3u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5467419 | 14.87760 | 119995.981 | 91.46 |
| ^1B2u | 2 | 0.6391973 | 17.39344 | 140287.581 | 94.67 |
| ^1B2u | 3 | 0.6842014 | 18.61807 | 150164.853 | 96.08 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4557116 | 12.40054 | 100017.132 | 98.54 |
| ^3B2u | 2 | 0.6258636 | 17.03061 | 137361.172 | 98.49 |
| ^3B2u | 3 | 0.6738660 | 18.33683 | 147896.483 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7274953 | 19.79615 | 159666.751 | 96.01 |
| ^1B1g | 2 | 0.7321251 | 19.92214 | 160682.883 | 96.18 |
| ^1B1g | 3 | 0.9442056 | 25.69314 | 207229.164 | 36.01 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7199128 | 19.58982 | 158002.592 | 98.89 |
| ^3B1g | 2 | 0.7327187 | 19.93829 | 160813.161 | 98.78 |
| ^3B1g | 3 | 0.9704819 | 26.40816 | 212996.164 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5072824 | 13.80386 | 111335.627 | 96.61 |
| ^1B1u | 2 | 0.6042936 | 16.44366 | 132627.105 | 95.10 |
| ^1B1u | 3 | 0.6451212 | 17.55464 | 141587.725 | 93.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4149092 | 11.29025 | 91062.046 | 99.41 |
| ^3B1u | 2 | 0.4572552 | 12.44255 | 100355.919 | 99.38 |
| ^3B1u | 3 | 0.5875423 | 15.98784 | 128950.633 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 |
| ^1B2g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 |
| ^1B2g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 |
| ^3B2g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 |
| ^3B2g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4335889 | 11.79855 | 95161.765 | 94.54 |
| ^1B3g | 2 | 0.7144120 | 19.44014 | 156795.312 | 93.64 |
| ^1B3g | 3 | 0.7232625 | 19.68097 | 158737.774 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3818991 | 10.39200 | 83817.165 | 98.82 |
| ^3B3g | 2 | 0.7009887 | 19.07487 | 153849.227 | 98.42 |
| ^3B3g | 3 | 0.7210344 | 19.62034 | 158248.749 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4944018 | 13.45336 | 108508.651 | 97.56 |
| ^1Au | 2 | 0.5072824 | 13.80386 | 111335.619 | 96.61 |
| ^1Au | 3 | 0.9109795 | 24.78901 | 199936.884 | 94.86 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4572556 | 12.44256 | 100355.993 | 99.38 |
| ^3Au | 2 | 0.4896959 | 13.32530 | 107475.826 | 99.01 |
| ^3Au | 3 | 0.8990692 | 24.46492 | 197322.870 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7757907681
2 ^1Ag -108.7058724865
3 ^1Ag -108.6607484704
1 ^3Ag -108.8242518853
2 ^3Ag -108.7304517320
3 ^3Ag -108.6803622109
1 ^1B3u -108.8411293952
2 ^1B3u -108.7486740621
3 ^1B3u -108.7036698973
1 ^3B3u -108.9321597302
2 ^3B3u -108.7620077632
3 ^3B3u -108.7140053503
1 ^1B2u -108.8411293952
2 ^1B2u -108.7486740621
3 ^1B2u -108.7036698973
1 ^3B2u -108.9321597302
2 ^3B2u -108.7620077632
3 ^3B2u -108.7140053503
1 ^1B1g -108.6603760649
2 ^1B1g -108.6557462283
3 ^1B1g -108.4436657643
1 ^3B1g -108.6679585300
2 ^3B1g -108.6551526362
3 ^3B1g -108.4173893772
1 ^1B1u -108.8805888702
2 ^1B1u -108.7835777591
3 ^1B1u -108.7427501667
1 ^3B1u -108.9729621032
2 ^3B1u -108.9306161032
3 ^3B1u -108.8003289960
1 ^1B2g -108.9542824082
2 ^1B2g -108.6734593044
3 ^1B2g -108.6646087970
1 ^3B2g -109.0059722092
2 ^3B2g -108.6868826530
3 ^3B2g -108.6668369551
1 ^1B3g -108.9542824082
2 ^1B3g -108.6734593044
3 ^1B3g -108.6646087970
1 ^3B3g -109.0059722092
2 ^3B3g -108.6868826530
3 ^3B3g -108.6668369551
1 ^1Au -108.8934695215
2 ^1Au -108.8805889077
3 ^1Au -108.4768918338
1 ^3Au -108.9306157665
2 ^3Au -108.8981754201
3 ^3Au -108.4888021612
Total SCF energy: -108.9361523253
Total RSTAR energy: -109.3878713172
Total CC3 energy: -109.4047870350
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.6073880 | 16.52787 | 133306.257 | 92.73 |
| ^1Ag | 2 | 0.6779471 | 18.44788 | 148792.185 | 93.28 |
| ^1Ag | 3 | 0.7228984 | 19.67107 | 158657.854 | 90.10 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5598860 | 15.23527 | 122880.773 | 98.30 |
| ^3Ag | 2 | 0.6544777 | 17.80924 | 143641.252 | 98.05 |
| ^3Ag | 3 | 0.7011732 | 19.07989 | 153889.721 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 |
| ^1B3u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 |
| ^1B3u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 |
| ^3B3u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 |
| ^3B3u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5424709 | 14.76138 | 119058.596 | 88.07 |
| ^1B2u | 2 | 0.6354336 | 17.29103 | 139461.551 | 93.08 |
| ^1B2u | 3 | 0.6757813 | 18.38895 | 148316.854 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4548196 | 12.37627 | 99821.365 | 98.09 |
| ^3B2u | 2 | 0.6226971 | 16.94445 | 136666.218 | 98.04 |
| ^3B2u | 3 | 0.6666025 | 18.13918 | 146302.341 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.7199064 | 19.58965 | 158001.181 | 94.95 |
| ^1B1g | 2 | 0.7243477 | 19.71050 | 158975.939 | 95.07 |
| ^1B1g | 3 | 0.8426853 | 22.93063 | 184948.046 | 3.67 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.7128134 | 19.39664 | 156444.466 | 98.56 |
| ^3B1g | 2 | 0.7251711 | 19.73291 | 159156.659 | 98.42 |
| ^3B1g | 3 | 0.8213068 | 22.34889 | 180255.999 | 0.02 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.5029582 | 13.68619 | 110386.571 | 95.99 |
| ^1B1u | 2 | 0.5990892 | 16.30205 | 131484.889 | 93.96 |
| ^1B1u | 3 | 0.6382950 | 17.36889 | 140089.564 | 92.01 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.4149449 | 11.29123 | 91069.879 | 99.33 |
| ^3B1u | 2 | 0.4560281 | 12.40916 | 100086.602 | 99.29 |
| ^3B1u | 3 | 0.5835822 | 15.88008 | 128081.480 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 |
| ^1B2g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 |
| ^1B2g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 |
| ^3B2g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 |
| ^3B2g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.4314190 | 11.73951 | 94685.521 | 93.12 |
| ^1B3g | 2 | 0.7120336 | 19.37542 | 156273.303 | 91.31 |
| ^1B3g | 3 | 0.7144507 | 19.44119 | 156803.809 | 94.54 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.3801400 | 10.34414 | 83431.093 | 98.55 |
| ^3B3g | 2 | 0.6973424 | 18.97565 | 153048.972 | 98.01 |
| ^3B3g | 3 | 0.7143692 | 19.43898 | 156785.919 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.4913504 | 13.37032 | 107838.942 | 97.31 |
| ^1Au | 2 | 0.5029587 | 13.68620 | 110386.683 | 95.99 |
| ^1Au | 3 | 0.9016772 | 24.53588 | 197895.267 | 92.68 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.4560158 | 12.40882 | 100083.890 | 99.29 |
| ^3Au | 2 | 0.4852776 | 13.20507 | 106506.116 | 98.80 |
| ^3Au | 3 | 0.8697233 | 23.66637 | 190882.197 | 9.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7973990320
2 ^1Ag -108.7268399502
3 ^1Ag -108.6818886534
1 ^3Ag -108.8449010297
2 ^3Ag -108.7503093285
3 ^3Ag -108.7036138677
1 ^1B3u -108.8623161513
2 ^1B3u -108.7693534501
3 ^1B3u -108.7290057179
1 ^3B3u -108.9499674268
2 ^3B3u -108.7820899203
3 ^3B3u -108.7381845154
1 ^1B2u -108.8623161513
2 ^1B2u -108.7693534501
3 ^1B2u -108.7290057179
1 ^3B2u -108.9499674268
2 ^3B2u -108.7820899203
3 ^3B2u -108.7381845154
1 ^1B1g -108.6848806766
2 ^1B1g -108.6804393529
3 ^1B1g -108.5621017274
1 ^3B1g -108.6919735949
2 ^3B1g -108.6796159333
3 ^3B1g -108.5834802645
1 ^1B1u -108.9018288039
2 ^1B1u -108.8056977939
3 ^1B1u -108.7664920098
1 ^3B1u -108.9898421325
2 ^3B1u -108.9487589167
3 ^3B1u -108.8212048679
1 ^1B2g -108.9733680543
2 ^1B2g -108.6927534677
3 ^1B2g -108.6903363049
1 ^3B2g -109.0246470016
2 ^3B2g -108.7074446032
3 ^3B2g -108.6904178188
1 ^1B3g -108.9733680543
2 ^1B3g -108.6927534677
3 ^1B3g -108.6903363049
1 ^3B3g -109.0246470016
2 ^3B3g -108.7074446032
3 ^3B3g -108.6904178188
1 ^1Au -108.9134366553
2 ^1Au -108.9018282951
3 ^1Au -108.5031098436
1 ^3Au -108.9487712735
2 ^3Au -108.9195094616
3 ^3Au -108.5350637431
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 74509.716 20435.488
Date and time (Linux) : Fri Jan 24 13:25:08 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 20 hours 41 minutes 55 seconds
Total wall time used in DALTON: 5 hours 40 minutes 37 seconds
Date and time (Linux) : Fri Jan 24 13:25:08 2020
Host name : nazare116
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