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BSE-PES/Data/diatomics/N2/QZ/n2_n2-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 07:45:26 2020
Host name : nazare116
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.05000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
N _1 14.003074
N _2 14.003074
Total mass: 28.006148 amu
Natural abundance: 99.261 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 N z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 N x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 N y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 N z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 N x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 N y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
N _1 N _2
------ ------
N _1: 0.000000
N _2: 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.646379 0.000000 1.000000 0.000000
IC 8.646379 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58449.79 MHz ( 1.949675 cm-1)
@ Nuclear repulsion energy : 23.333333333333 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 3.73 seconds
Total CPU time used in HERMIT: 4.10 seconds
Total wall time used in HERMIT: 1.06 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
-15.700898 -1.359121 -0.479771
Huckel EHT eigenvalues for symmetry : 2
-0.646007
Huckel EHT eigenvalues for symmetry : 3
-0.646007
Huckel EHT eigenvalues for symmetry : 5
-15.693417 -0.815719 -0.228674
Huckel EHT eigenvalues for symmetry : 6
-0.371393
Huckel EHT eigenvalues for symmetry : 7
-0.371393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 07:45:27 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 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009861
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 1.997251
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.003256
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002635
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002848
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002832
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002836
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.002836
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.988125099784 8.06D-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 -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920
0.76519685 1.09280442 1.24908219 1.66826573 2.51668806
2.73208105 2.98228865 3.04828106 3.40297867 4.66202181
6.61130485 6.95261058 7.01058122 7.34619648 8.27472274
8.77626023 8.98652781 8.99777297
2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
25.90833318
3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280
2.66582582 3.15187459 3.60504525 6.65470717 7.27986780
8.69421456 8.71450074 8.99827778 10.48988437 11.17416909
25.90833318
4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122
8.77626023 8.98652781 10.47708236
5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400
1.12955116 1.25898165 1.58784367 2.64082594 3.10545686
3.24847546 3.46722549 3.68146340 4.64278399 6.05298490
6.88050009 7.33171542 8.66071511 8.86123195 9.03704679
9.33786774 10.25320463
6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
26.63325164
7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623
2.96764404 3.40559375 4.90910785 7.69714619 8.15270029
8.79153530 8.90255703 9.85633124 12.32400072 18.01522682
26.63325164
8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511
9.33786774 10.25320463 11.84411687
E(LUMO) : 0.14566912 au (symmetry 7)
- E(HOMO) : -0.60799399 au (symmetry 2)
------------------------------------------
gap : 0.75366310 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.631 0.352
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.988125099784
@ Nuclear repulsion: 23.333333333333
@ Electronic energy: -132.321458433118
@ Final gradient norm: 0.000000806119
Date and time (Linux) : Fri Jan 24 07:45:28 2020
Host name : nazare116
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659
2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246
3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696
4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141
5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271
6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718
7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390
8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132
9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525
10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721
11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721
12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025
13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709
14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709
15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357
16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018
17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018
18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156
19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053
20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053
21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019
22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608
23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608
24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746
25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254
26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509
27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287
28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254
29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287
30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139
Orbital 8 9 10 11 12 13
1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502
2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139
3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758
4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511
5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473
6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120
7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656
8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611
9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351
10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168
11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168
12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994
13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328
14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328
15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857
16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904
17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904
18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148
19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304
20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304
21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056
22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514
23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514
24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003
25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299
26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599
27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011
28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299
29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011
30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708
4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269
7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213
14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048
Orbital 8 9 10 11
1 N :px 0.1641 0.0000 -1.0885 -3.9360
2 N :px 0.4431 -0.0000 0.4116 0.4679
3 N :px -0.7814 -0.0000 0.4279 5.3033
4 N :px -0.0585 0.0000 0.2709 0.7737
5 N :dxz 0.1391 -0.0000 -0.9884 0.6495
6 N :dxz -1.0750 0.0000 4.0156 -2.4589
7 N :dxz 0.5978 -0.0000 -0.4544 0.2319
8 N :fxxx -0.0082 0.0088 -0.0339 0.1540
9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540
10 N :fxzz 0.0724 0.0000 0.2119 0.0603
11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277
12 N :fxyy 0.2749 0.0630 0.0074 -0.5277
13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093
14 N :g500 0.0558 -0.1312 -0.2940 0.2361
15 N :g500 0.0558 0.3937 -0.2940 0.2361
16 N :g500 0.0532 -0.0000 -0.5308 0.2596
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077
2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482
3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708
4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996
5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040
6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269
7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144
8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754
9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754
10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832
11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414
12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414
13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213
14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024
15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024
16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048
Orbital 8 9 10 11
1 N :py 0.1641 0.0000 -1.0885 -3.9360
2 N :py 0.4431 -0.0000 0.4116 0.4679
3 N :py -0.7814 -0.0000 0.4279 5.3033
4 N :py -0.0585 -0.0000 0.2709 0.7737
5 N :dyz 0.1391 0.0000 -0.9884 0.6495
6 N :dyz -1.0750 -0.0000 4.0156 -2.4589
7 N :dyz 0.5978 0.0000 -0.4544 0.2319
8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540
9 N :fyyy -0.0082 0.0088 -0.0339 0.1540
10 N :fyzz 0.0724 0.0000 0.2119 0.0603
11 N :fxxy 0.2749 0.0630 0.0074 -0.5277
12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277
13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093
14 N :g500 0.0558 0.3937 -0.2940 0.2361
15 N :g500 0.0558 -0.1312 -0.2940 0.2361
16 N :g500 0.0532 0.0000 -0.5308 0.2596
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034
2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346
3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400
4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441
5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464
6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871
7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871
8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845
Orbital 8
1 N :dxy -2.1347
2 N :dxy 13.2682
3 N :dxy -0.6801
4 N :fxyz -0.0649
5 N :fxyz 0.0628
6 N :g500 -1.4837
7 N :g500 -1.4837
8 N :g500 -1.4581
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341
2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151
3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942
4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404
5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183
6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428
7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205
8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583
9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282
10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431
11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431
12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552
13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633
14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633
15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107
16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684
17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684
18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571
19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341
20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341
22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910
23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910
24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986
25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100
26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199
27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273
28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100
29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273
30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511
Orbital 8 9 10 11 12
1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816
2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955
3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934
4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109
5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441
6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602
7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510
8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598
9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047
10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093
11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093
12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759
13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963
14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963
15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925
16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128
17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128
18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712
19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497
20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497
21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067
22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020
23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020
24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798
25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019
26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037
27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272
28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019
29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272
30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480
7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434
8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892
Orbital 8 9 10
1 N :px -0.0798 1.7678 0.0000
2 N :px -0.1515 -0.1715 -0.0000
3 N :px -1.8788 -0.5764 0.0000
4 N :px -0.6113 0.2082 -0.0000
5 N :dxz 0.2571 -0.5486 0.0000
6 N :dxz 0.2625 1.7593 -0.0000
7 N :dxz 2.0054 -1.5650 0.0000
8 N :fxxx -0.0166 -0.0062 0.0119
9 N :fxyy -0.0166 -0.0062 -0.0356
10 N :fxzz 0.0284 -0.0617 -0.0000
11 N :fxxx 0.0518 0.1093 0.0286
12 N :fxyy 0.0518 0.1093 -0.0857
13 N :fxzz -1.2730 1.0176 -0.0000
14 N :g500 0.1474 -0.1070 -0.1669
15 N :g500 0.1474 -0.1070 0.5006
16 N :g500 0.1912 -0.6075 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991
2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988
3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523
4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687
5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596
6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480
7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434
8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916
9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916
10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994
11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036
12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036
13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266
14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273
15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273
16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892
Orbital 8 9 10
1 N :py -0.0798 1.7678 0.0000
2 N :py -0.1515 -0.1715 -0.0000
3 N :py -1.8788 -0.5764 0.0000
4 N :py -0.6113 0.2082 -0.0000
5 N :dyz 0.2571 -0.5486 0.0000
6 N :dyz 0.2625 1.7593 -0.0000
7 N :dyz 2.0054 -1.5650 0.0000
8 N :fxxy -0.0166 -0.0062 -0.0356
9 N :fyyy -0.0166 -0.0062 0.0119
10 N :fyzz 0.0284 -0.0617 0.0000
11 N :fxxy 0.0518 0.1093 -0.0857
12 N :fyyy 0.0518 0.1093 0.0286
13 N :fyzz -1.2730 1.0176 -0.0000
14 N :g500 0.1474 -0.1070 0.5006
15 N :g500 0.1474 -0.1070 -0.1669
16 N :g500 0.1912 -0.6075 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895
2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614
3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183
4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631
5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754
6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991
7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991
8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618
Orbital 8
1 N :dxy -3.5632
2 N :dxy 18.3105
3 N :dxy -1.1945
4 N :fxyz 0.0221
5 N :fxyz -0.4612
6 N :g500 -1.9725
7 N :g500 -1.9725
8 N :g500 -1.7041
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.37 seconds
Date and time (Linux) : Fri Jan 24 07:45:28 2020
Host name : nazare116
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.4672371624681233
Iter. 1: Coupled cluster CC2 energy : -109.4668698143465804
Iter. 2: Coupled cluster CC2 energy : -109.4740366652741983
Iter. 3: Coupled cluster CC2 energy : -109.4753110498352981
Iter. 4: Coupled cluster CC2 energy : -109.4752186886725696
Iter. 5: Coupled cluster CC2 energy : -109.4752149965612631
Iter. 6: Coupled cluster CC2 energy : -109.4752181156553945
Iter. 7: Coupled cluster CC2 energy : -109.4752180450133210
Iter. 8: Coupled cluster CC2 energy : -109.4752179708492008
Iter. 9: Coupled cluster CC2 energy : -109.4752179531298282
Iter. 10: Coupled cluster CC2 energy : -109.4752179579396625
CC2 energy converged to within 0.10D-07 is -109.475217957940
Final 2-norm of the CC vector function: 2.00933215D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total MP2 energy: -109.4672371625
Total CC2 energy: -109.4752179579
+--------------------------------------------+
! 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. 97
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 0.5806920571 15.8014346732
2 0.6802093120 18.5094369312
3 0.6934130136 18.8687279281
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.894525900847938
@@ 1 2 -108.795008645970654
@@ 1 3 -108.781804944381477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3663 %
Double Excitation Contribution : 5.6337 %
||T1||/||T2|| : 4.0927
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 | | 0.956826 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.047732 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.101226 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.101226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194285
Printed all double excitations greater than 0.047471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7984 %
Double Excitation Contribution : 4.2016 %
||T1||/||T2|| : 4.7750
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 | | 0.790510 |
| 2 2 | 1 1 | 82 | | -0.356350 |
| 3 3 | 1 1 | 97 | | -0.356350 |
| 5 5 | 1 2 | 140 | | 0.255621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.049690 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.074303 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.074303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1308 %
Double Excitation Contribution : 2.8692 %
||T1||/||T2|| : 5.8183
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 | | 0.693565 |
| 3 3 | 1 1 | 97 | | -0.693565 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.041320 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.041320 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.044272 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.044272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033877
--------------------------
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. 97
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 0.5442418605 14.8095743687
2 0.6632510781 18.0479799137
3 0.6744117522 18.3516773039
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.930976097459052
@@ 1 2 -108.811966879846665
@@ 1 3 -108.800806205774947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2965 %
Double Excitation Contribution (+/-): 0.5933 % / 1.1102 %
||T1||/||T2|| : 7.5963
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 | | 0.966129 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.034904 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.034904 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047088 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6825 %
Double Excitation Contribution (+/-): 0.4318 % / 0.8857 %
||T1||/||T2|| : 8.6546
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 | | -0.784744 |
| 2 2 | 1 1 | 82 | | -0.257580 |
| 3 3 | 1 1 | 97 | | -0.257580 |
| 5 5 | 1 2 | 140 | | -0.460339 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.032672 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.032672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198678
Printed all double excitations greater than 0.022956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8734 %
Double Excitation Contribution (+/-): 0.4101 % / 0.7165 %
||T1||/||T2|| : 9.3684
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 | | -0.437437 |
| 2 2 | 1 1 | 82 | | 0.615952 |
| 3 3 | 1 1 | 97 | | 0.615952 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025670 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.021307 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.021307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021228
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5113720776 13.9151420785
2 0.6269449567 17.0600400945
3 0.6363529482 17.3160445665
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.963845880315617
@@ 2 2 -108.848273001267188
@@ 2 3 -108.838865009744211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4106 %
Double Excitation Contribution : 7.5894 %
||T1||/||T2|| : 3.4894
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 | | 0.938897 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.056036 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.149296 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.119113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2547 %
Double Excitation Contribution : 3.7453 %
||T1||/||T2|| : 5.0695
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 | | 0.808292 |
| 2 1 | 1 3 | 31 | | -0.541100 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058139 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.042308 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.050991 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.054387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2363 %
Double Excitation Contribution : 4.7637 %
||T1||/||T2|| : 4.4713
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 | | 0.567379 |
| 2 1 | 1 3 | 31 | | 0.784780 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.079643 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.077287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4194032378 11.4125426426
2 0.6053278727 16.4718093158
3 0.6357202140 17.2988269944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.055814720140916
@@ 2 2 -108.869890085284638
@@ 2 3 -108.839497743893602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3984 %
Double Excitation Contribution (+/-): 0.4139 % / 1.1877 %
||T1||/||T2|| : 7.8382
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 | | 0.959966 |
| 6 5 | 2 2 | 98 | | -0.227178 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038986 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.038858 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.052932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8039 %
Double Excitation Contribution (+/-): 0.4046 % / 0.7914 %
||T1||/||T2|| : 9.0889
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 | | 0.810838 |
| 2 1 | 1 3 | 31 | | -0.544277 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.028962 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.028307 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.026725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3278 %
Double Excitation Contribution (+/-): 0.4756 % / 1.1967 %
||T1||/||T2|| : 7.6681
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 | | 0.539229 |
| 2 1 | 1 3 | 31 | | 0.820468 |
+-----------------------------------------------------------------------------+
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.030151 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.039065 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.040353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025863
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5113720776 13.9151420785
2 0.6269449567 17.0600400945
3 0.6363529482 17.3160445665
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.963845880315617
@@ 3 2 -108.848273001267231
@@ 3 3 -108.838865009744296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4106 %
Double Excitation Contribution : 7.5894 %
||T1||/||T2|| : 3.4894
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 | | 0.938897 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.119113 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.149296 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.056036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055098
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2547 %
Double Excitation Contribution : 3.7453 %
||T1||/||T2|| : 5.0695
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 | | 0.808292 |
| 3 1 | 1 3 | 31 | | -0.541100 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.042308 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058139 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.054387 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.050991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196219
Printed all double excitations greater than 0.038706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2363 %
Double Excitation Contribution : 4.7637 %
||T1||/||T2|| : 4.4713
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 | | 0.567379 |
| 3 1 | 1 3 | 31 | | 0.784780 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.048408 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.077287 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.079643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195178
Printed all double excitations greater than 0.043652
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4194032378 11.4125426426
2 0.6053278727 16.4718093158
3 0.6357202140 17.2988269944
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.055814720140901
@@ 3 2 -108.869890085284680
@@ 3 3 -108.839497743893688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3984 %
Double Excitation Contribution (+/-): 0.4139 % / 1.1877 %
||T1||/||T2|| : 7.8382
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 | | 0.959966 |
| 7 5 | 2 2 | 98 | | -0.227178 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.052932 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038986 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.038858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.4718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8039 %
Double Excitation Contribution (+/-): 0.4046 % / 0.7914 %
||T1||/||T2|| : 9.0889
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 | | 0.810838 |
| 3 1 | 1 3 | 31 | | -0.544277 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.028962 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.026725 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.028307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3278 %
Double Excitation Contribution (+/-): 0.4756 % / 1.1967 %
||T1||/||T2|| : 7.6681
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 | | 0.539229 |
| 3 1 | 1 3 | 31 | | 0.820468 |
+-----------------------------------------------------------------------------+
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.030151 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040353 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.039065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025863
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6934133111 18.8687360234
2 0.6984899982 19.0068797080
3 0.9683820923 26.3510171744
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.781804646886854
@@ 4 2 -108.776727959734288
@@ 4 3 -108.506835865683016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6863 %
Double Excitation Contribution : 3.3137 %
||T1||/||T2|| : 5.4017
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 | | 0.691976 |
| 3 2 | 1 1 | 25 | | 0.691976 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041995 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040459 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040459 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196658
Printed all double excitations greater than 0.036407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8882 %
Double Excitation Contribution : 3.1118 %
||T1||/||T2|| : 5.5800
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 | | 0.692751 |
| 3 2 | 1 1 | 25 | | -0.692751 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.037473 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.037473 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.037473 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.037473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.196864
Printed all double excitations greater than 0.035280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8198 %
Double Excitation Contribution : 5.1802 %
||T1||/||T2|| : 4.2783
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 | | 0.972720 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.053748 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.090715 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.090715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.194751
Printed all double excitations greater than 0.045520
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 40
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 0.6864759796 18.6799616328
2 0.6989940766 19.0205963779
3 0.9626574642 26.1952421197
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.788741978304671
@@ 4 2 -108.776223881374364
@@ 4 3 -108.512560493784179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0733 %
Double Excitation Contribution (+/-): 0.2256 % / 0.7011 %
||T1||/||T2|| : 10.3395
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 | | 0.699614 |
| 3 2 | 1 1 | 25 | | 0.699614 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.003993 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.003993 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006155 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004846 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006728 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004404 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004776 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010139 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.004689 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008546 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004846 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006728 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004404 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006155 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | 0.004618 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.008053 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | -0.009267 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | -0.008053 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004618 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006451 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010186 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004776 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010139 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008546 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004689 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | 0.006451 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | 0.010186 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | 0.008377 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.012354 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009191 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010023 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | -0.007303 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | 0.008486 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008482 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011510 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.004071 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.004227 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.003936 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.007698 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | 0.004636 |
| 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.003949 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.017121 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004916 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008170 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | 0.004452 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | -0.004203 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005089 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006628 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004324 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016345 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010434 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008735 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016345 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008735 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008482 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011510 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004071 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004227 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | 0.003936 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007698 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004636 |
| 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | -0.003949 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004452 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004203 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005089 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006628 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004324 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.017121 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004916 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008170 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008377 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012354 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009191 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010023 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007303 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008486 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010434 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005376 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008945 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004551 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005376 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008945 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | -0.004551 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.006593 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | 0.009232 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | 0.004901 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | 0.012479 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004685 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | 0.004704 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.015157 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005331 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004354 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.005259 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.004475 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.004233 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005286 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012479 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004685 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.006593 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.004901 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004475 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004233 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005259 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.009232 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.015157 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005331 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005286 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004354 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.004704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.003851
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9711 %
Double Excitation Contribution (+/-): 0.2355 % / 0.7934 %
||T1||/||T2|| : 9.8078
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 | | 0.700209 |
| 3 2 | 1 1 | 25 | | -0.700209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | -0.006648 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.006242 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | 0.006242 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | -0.004874 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | 0.010290 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004735 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | 0.008760 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006242 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006242 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004671 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | 0.009081 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005466 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004671 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005466 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004671 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | 0.004959 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006549 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | -0.004959 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004671 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006512 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010315 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004874 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010290 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008760 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004735 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006512 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010315 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008546 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.012563 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | 0.009268 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | -0.010142 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007372 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008572 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.008591 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.011661 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | -0.004115 |
| 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | 0.004280 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007773 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004679 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | -0.019732 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.004979 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | 0.008373 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004504 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004253 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | -0.005150 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006694 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.004361 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | -0.018169 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | -0.011679 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | 0.008500 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.018169 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008500 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008591 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011661 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | 0.004115 |
| 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | -0.004280 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007773 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004679 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004504 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004253 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005150 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006694 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004361 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.019732 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004979 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.008373 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008546 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.012563 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009268 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010142 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007372 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008572 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.011679 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005416 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.009079 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004595 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | 0.005416 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | 0.009079 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004595 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.008033 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010362 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.007643 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.012588 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | 0.004705 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005418 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.016972 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | 0.006001 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | 0.004331 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.005306 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | -0.004502 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | 0.004271 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | 0.006029 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.012588 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004705 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.008033 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.007643 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.004502 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.004271 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.005306 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.010362 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.016972 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.006001 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.006029 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004331 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.004057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3525 %
Double Excitation Contribution (+/-): 0.5011 % / 1.1464 %
||T1||/||T2|| : 7.7265
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 | | 0.988687 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.034167 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.034167 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.045384 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.045384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025671
*******************************************************************************
--------------------------
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 0.3929116560 10.6916700313
2 0.5649069470 15.3718999767
3 0.5934854483 16.1495605559
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.082306301965033
@@ 5 2 -108.910311010977566
@@ 5 3 -108.881732509668197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6900 %
Double Excitation Contribution : 2.3100 %
||T1||/||T2|| : 6.5030
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 | | 0.682137 |
| 7 3 | 1 1 | 101 | | -0.682137 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.032423 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.032423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9372 %
Double Excitation Contribution : 3.0628 %
||T1||/||T2|| : 5.6259
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 | | -0.323315 |
| 5 1 | 1 3 | 57 | | 0.215019 |
| 6 2 | 1 1 | 85 | | 0.620777 |
| 7 3 | 1 1 | 101 | | 0.620777 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.015764 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.009785 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | 9434 | -0.014255 |
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | -0.010632 |
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.009870 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | 0.008641 |
| 5 1 1 1 | 17 6 2 3 | 45 60 | 10075 | -0.007561 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | 9436 | 0.007139 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | 9449 | -0.014255 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | 0.008641 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | 9451 | 0.007139 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.012673 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.029792 |
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.013895 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | 14125 | -0.010037 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.023682 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.010882 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | 0.016310 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | -0.018187 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | 0.012673 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.018453 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007095 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | -0.009963 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.010468 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | -0.020033 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.017478 |
| 1 2 5 2 | 4 2 2 1 | 147 83 | 14087 | -0.008905 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.011976 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.023793 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.007232 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.007784 |
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | -0.022897 |
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | 0.015063 |
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009031 |
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.007476 |
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | -0.007269 |
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | 0.008620 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | -0.009963 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | 0.016310 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.010468 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.018453 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | -0.020033 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.017478 |
| 6 3 2 3 | 15 3 1 1 | 99 99 | 16759 | -0.008905 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.023793 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.007232 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.007784 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007095 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | 16782 | -0.010037 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.023682 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.010882 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.011976 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.029792 |
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.013895 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | -0.018187 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | 0.012673 |
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | -0.022897 |
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | 0.015063 |
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009031 |
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.007476 |
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | -0.007269 |
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | 0.008620 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | 0.015149 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | -0.007665 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | -0.010602 |
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.015601 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | -0.008922 |
| 7 5 3 5 | 9 2 1 2 | 109 141 | 23909 | -0.008037 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.024548 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | 0.015149 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | -0.007665 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | -0.010602 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008424 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008511 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008511 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.030684 |
| 6 2 1 1 | 2 3 3 3 | 34 33 | 32072 | -0.008662 |
| 6 2 1 1 | 15 4 2 3 | 31 34 | 32183 | -0.009975 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.029970 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | -0.010389 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.007127 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | 32020 | -0.007231 |
| 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | 0.007543 |
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | -0.007376 |
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.011400 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | -0.007376 |
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.011400 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.011517 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007696 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008424 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008511 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008511 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.030684 |
| 7 3 1 1 | 2 3 3 3 | 34 33 | 44840 | -0.008662 |
| 7 3 1 1 | 15 4 2 3 | 31 34 | 44951 | -0.009975 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.029970 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | -0.010389 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.007127 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | 44796 | -0.007231 |
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.011400 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | -0.007376 |
| 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | 0.007543 |
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | 0.007376 |
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.011400 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.011517 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.196913
Printed all double excitations greater than 0.007000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1984 %
Double Excitation Contribution : 5.8016 %
||T1||/||T2|| : 4.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.922550 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.054524 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099572 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048173
*******************************************************************************
--------------------------
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 0.2946223493 8.0170819442
2 0.3353839581 9.1262617405
3 0.5738712258 15.6158304115
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.180595608620024
@@ 5 2 -109.139833999886093
@@ 5 3 -108.901346732167951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4904 %
Double Excitation Contribution (+/-): 0.1619 % / 0.3477 %
||T1||/||T2|| : 13.9726
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 | | 0.674220 |
| 7 3 | 1 1 | 101 | | 0.674220 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003437 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | 0.002901 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003436 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003437 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002901 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003436 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.003515 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007155 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008768 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003839 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006512 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.002967 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003720 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003100 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010698 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004627 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | 0.002894 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003100 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.002967 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003720 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004627 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003671 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003132 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008768 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008967 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003839 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004072 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006512 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005655 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010698 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003515 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007155 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006468 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005562 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.002894 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003297 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003150 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.002992 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003150 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.002992 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003645 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007608 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004230 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.003699 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007608 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004230 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.003699 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005172 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003182 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004118 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003015 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002974 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003193 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003331 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005172 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003182 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004219 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004455 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003169 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004330 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.007438 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002942 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007505 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005440 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006322 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003180 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007505 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005440 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003148 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003645 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007608 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004230 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.003699 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007608 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004230 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003699 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004118 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003015 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002974 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003193 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003331 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005172 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003182 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005172 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003182 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007505 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005440 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004455 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003169 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006322 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003180 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004219 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004330 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.007438 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.002942 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007505 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005440 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003148 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003100 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003100 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008967 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004072 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005655 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006468 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005562 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003671 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003297 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.002855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4601 %
Double Excitation Contribution (+/-): 0.1313 % / 0.4086 %
||T1||/||T2|| : 13.5726
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 | | -0.679756 |
| 7 3 | 1 1 | 101 | | 0.679756 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003707 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003378 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003707 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003378 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.003654 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007308 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010775 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004419 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006599 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003808 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.007719 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003043 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006423 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003501 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004283 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003817 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003335 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003854 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | 0.003188 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003245 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011023 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003003 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004240 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003093 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003188 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003808 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003501 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003245 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003003 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004240 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004283 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003335 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003854 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007982 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.005101 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010775 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006774 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004419 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006599 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011023 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.003654 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007308 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.007719 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003330 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003043 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006423 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003093 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003817 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003704 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.007584 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.004324 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.003692 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003850 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003050 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004281 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003181 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | -0.003033 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003266 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003366 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004878 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003126 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.004873 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004647 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003181 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004393 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004501 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008080 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.003166 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003024 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.007193 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005318 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003105 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003130 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003704 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003850 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003050 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007584 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004324 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.003692 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004281 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003181 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.003033 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003266 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003366 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004878 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003126 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003105 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004647 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003181 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004393 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003024 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004873 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004501 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008080 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003166 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007193 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005318 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003130 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004088 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.003712 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.003986 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003728 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.003844 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.002981 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004088 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.003712 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007982 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.005101 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.006774 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.003986 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003330 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003728 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.003844 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.002981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002939
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2585 %
Double Excitation Contribution (+/-): 0.5870 % / 1.1546 %
||T1||/||T2|| : 7.5114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.964370 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046840 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046840 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.033266 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.033266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198251
Printed all double excitations greater than 0.026393
*******************************************************************************
--------------------------
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 0.3422053560 9.3118814206
2 0.6703240945 18.2404464818
3 0.7548304436 20.5399812141
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.133012601946376
@@ 6 2 -108.804893863398576
@@ 6 3 -108.720387514341127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1772 %
Double Excitation Contribution : 4.8228 %
||T1||/||T2|| : 4.4424
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 | | 0.951028 |
| 6 1 | 2 3 | 34 | | -0.199669 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.088555 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.110161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4216 %
Double Excitation Contribution : 3.5784 %
||T1||/||T2|| : 5.1909
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 | | 0.972247 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.042629 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060540 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.053799 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.052537 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2225 %
Double Excitation Contribution : 6.7775 %
||T1||/||T2|| : 3.7087
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 | | 0.950386 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.114561 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.113617 |
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052067
*******************************************************************************
--------------------------
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 0.2967944647 8.0761882091
2 0.6595351470 17.9468642843
3 0.7466895903 20.3184573259
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.178423493286317
@@ 6 2 -108.815682810963452
@@ 6 3 -108.728528367687105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7823 %
Double Excitation Contribution (+/-): 0.3602 % / 0.8576 %
||T1||/||T2|| : 9.0067
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 | | 0.964704 |
| 6 1 | 2 3 | 34 | | -0.226049 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.042885 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031870 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.3449 % / 0.8025 %
||T1||/||T2|| : 9.2818
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 | | 0.967236 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.029291 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.026247 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022910 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1969 %
Double Excitation Contribution (+/-): 0.4958 % / 1.3073 %
||T1||/||T2|| : 7.3797
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 | | 0.871148 |
| 6 1 | 2 3 | 34 | | 0.423382 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (+) 11231 | 0.032414 |
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.045773 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | 0.039100 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.043846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026856
*******************************************************************************
--------------------------
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 0.3422053560 9.3118814206
2 0.6703240945 18.2404464818
3 0.7548304436 20.5399812141
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.133012601946362
@@ 7 2 -108.804893863398590
@@ 7 3 -108.720387514341240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1772 %
Double Excitation Contribution : 4.8228 %
||T1||/||T2|| : 4.4424
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 | | 0.951028 |
| 7 1 | 2 3 | 34 | | -0.199669 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | -0.047099 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.110161 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.088555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.195118
Printed all double excitations greater than 0.043922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4216 %
Double Excitation Contribution : 3.5784 %
||T1||/||T2|| : 5.1909
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 | | 0.972247 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.042629 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.052537 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046904 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.053799 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196389
Printed all double excitations greater than 0.037833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2225 %
Double Excitation Contribution : 6.7775 %
||T1||/||T2|| : 3.7087
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 | | 0.950386 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.113617 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.114561 |
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | 0.053215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.193104
Printed all double excitations greater than 0.052067
*******************************************************************************
--------------------------
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 0.2967944647 8.0761882091
2 0.6595351470 17.9468642843
3 0.7466895903 20.3184573259
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.178423493286317
@@ 7 2 -108.815682810963452
@@ 7 3 -108.728528367687233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7823 %
Double Excitation Contribution (+/-): 0.3602 % / 0.8576 %
||T1||/||T2|| : 9.0067
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 | | 0.964704 |
| 7 1 | 2 3 | 34 | | -0.226049 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031870 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031737 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.042885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198779
Printed all double excitations greater than 0.022070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8526 %
Double Excitation Contribution (+/-): 0.3449 % / 0.8025 %
||T1||/||T2|| : 9.2818
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 | | 0.967236 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022910 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024713 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.026247 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.029291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1969 %
Double Excitation Contribution (+/-): 0.4958 % / 1.3073 %
||T1||/||T2|| : 7.3797
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 | | 0.871148 |
| 7 1 | 2 3 | 34 | | 0.423382 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | 0.039100 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.043846 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (+) 9439 | 0.032414 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.045773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026856
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 41
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 0.3724898270 10.1359637962
2 0.3929116495 10.6916698548
3 0.8413506076 22.8943146386
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.102728130959875
@@ 8 2 -109.082306308452530
@@ 8 3 -108.633867350341120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0384 %
Double Excitation Contribution : 1.9616 %
||T1||/||T2|| : 7.0695
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 | | 0.679920 |
| 7 2 | 1 1 | 25 | | -0.679920 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007641 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007641 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.008846 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005908 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007856 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.007628 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007208 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007877 |
| 5 3 1 2 | 16 12 2 1 | 44 36 | 5994 | 0.005718 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.007543 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005620 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006723 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005620 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006723 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.013886 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.014180 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011559 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008064 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008539 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009539 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.018798 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012045 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008064 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010090 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.007850 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006010 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.007543 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009539 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.018798 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012044 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008064 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010090 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.013886 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.014180 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011560 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008064 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008539 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.007850 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006010 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.007628 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007208 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007877 |
| 1 2 5 3 | 13 3 1 1 | 129 42 | 7099 | -0.005718 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.008846 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005908 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007857 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007614 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.016119 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.008847 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.007630 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.016119 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.008847 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.007630 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008944 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006739 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.005868 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006204 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.006675 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006993 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.010938 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.006496 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010938 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.006496 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008786 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.005623 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008786 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.005623 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.015706 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.015706 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.011034 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.011034 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.006482 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007614 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.016119 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.008847 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.007630 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.016119 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.008847 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.007630 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.010938 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.006496 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008945 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006739 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.005868 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | 0.006204 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.006675 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006993 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010938 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.006496 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.015706 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008786 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.005623 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008786 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.005623 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.011034 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.015706 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.011034 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.006482 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007543 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.006588 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006357 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008064 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009160 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006655 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010378 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006945 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006634 |
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | -0.005658 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007869 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.007850 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.006010 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008949 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.005853 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.010935 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.010975 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008064 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006484 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006197 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007543 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.010935 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.010975 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008064 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006484 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006945 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007869 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.007850 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.006588 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006357 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008064 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.006010 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008949 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006197 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010378 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006634 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009159 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006655 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.005853 |
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | 0.005658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198029
Printed all double excitations greater than 0.005602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6900 %
Double Excitation Contribution : 2.3100 %
||T1||/||T2|| : 6.5030
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 | | 0.682137 |
| 7 2 | 1 1 | 25 | | 0.682137 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032423 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0508 %
Double Excitation Contribution : 3.9492 %
||T1||/||T2|| : 4.9317
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 | | 0.674200 |
| 7 2 | 2 1 | 26 | | 0.674088 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.042490 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.042485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.196011
Printed all double excitations greater than 0.039745
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 41
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 0.3353836065 9.1262521755
2 0.3715671162 10.1108555600
3 0.8336425990 22.6845690539
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.139834351390064
@@ 8 2 -109.103650841693110
@@ 8 3 -108.641575358987041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4601 %
Double Excitation Contribution (+/-): 0.1313 % / 0.4086 %
||T1||/||T2|| : 13.5726
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 | | 0.679761 |
| 7 2 | 1 1 | 25 | | 0.679752 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003706 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003707 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | -0.003150 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003235 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.004253 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | 0.003251 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004023 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003188 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003378 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003378 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005791 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006586 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005440 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003797 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.007000 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007842 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006288 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004647 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003188 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007981 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.006999 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005101 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007841 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006775 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006288 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004646 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005792 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006587 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005440 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003798 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.004253 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003330 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | 0.003251 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004023 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | -0.003150 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003235 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003704 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007584 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004324 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.003692 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003851 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003050 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004281 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003181 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.003033 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003266 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003367 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004878 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003126 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.004873 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004647 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | -0.003181 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.004393 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003105 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004501 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.008080 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003165 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003728 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003024 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007192 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005319 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003130 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003704 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003851 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003050 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007584 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004324 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.003692 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004878 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003126 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004281 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003181 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.003033 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003266 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003367 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007192 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004647 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003181 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.004393 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003024 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003105 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005319 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004873 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004501 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008080 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003165 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003729 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003131 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004088 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003712 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.002971 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003061 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003987 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.003156 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.004880 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003245 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003180 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.003808 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003844 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.002981 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003003 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004240 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006281 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004061 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003502 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004088 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003712 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006281 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004061 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003244 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003808 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003844 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007982 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.002970 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005101 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003061 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006775 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003987 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.002981 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003003 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004240 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.004880 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003330 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003180 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003501 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.002939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2858 %
Double Excitation Contribution (+/-): 0.1625 % / 0.5517 %
||T1||/||T2|| : 11.7908
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 | | 0.684148 |
| 7 2 | 1 1 | 25 | | -0.684119 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.003843 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003844 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005579 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004745 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.004313 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | -0.003794 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003385 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003385 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.003609 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008145 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005228 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | 0.004223 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008183 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008441 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006660 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.005159 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | -0.003950 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | -0.003948 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | 0.004313 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | 0.003794 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008110 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.008189 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.006257 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008442 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007368 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006660 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | 0.005159 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.003604 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.008144 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005228 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.004222 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | 0.003950 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | 0.003948 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005579 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003870 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004745 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003830 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.004053 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004053 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.015859 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004344 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.004300 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008997 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.014496 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005427 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004716 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003517 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.004957 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004714 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | -0.005707 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004525 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008287 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | -0.003950 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (+) 20458 | -0.003467 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.005707 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.003830 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004053 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.004053 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.015859 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.004343 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.004301 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.014496 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005427 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004715 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.003517 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004714 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (+) 31324 | -0.003467 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | 0.005707 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.005707 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.004954 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004525 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008288 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003950 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | 0.004313 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003794 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004506 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003474 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006340 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.003487 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004125 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003955 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | 0.003948 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.004498 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003522 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.006687 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.004210 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003765 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004313 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003794 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006688 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004209 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003488 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003955 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003948 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008107 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.006257 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004506 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007368 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004499 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006342 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003870 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004125 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003765 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003476 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.6846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7933 %
Double Excitation Contribution (+/-): 0.3021 % / 0.9046 %
||T1||/||T2|| : 9.0483
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 | | 0.675851 |
| 7 2 | 2 1 | 26 | | 0.675692 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.004838 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.004839 |
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004421 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006298 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006658 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.014504 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004448 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.017741 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005545 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.017737 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005545 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.014506 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004449 |
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004419 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018680 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006656 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009311 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006299 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006409 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.005975 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009541 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.009284 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.005132 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006557 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005134 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.010653 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.005937 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | 0.007280 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009244 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006005 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | -0.005487 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | 0.005495 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.005971 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006405 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009542 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.009282 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006559 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.010649 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.005939 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | 0.006130 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | -0.006442 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.007282 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009246 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006008 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | -0.005489 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | 0.005497 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.016590 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007487 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.016886 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005682 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006712 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015102 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.006393 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.012615 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007284 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010567 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.006152 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008020 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005551 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006504 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.011668 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006834 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.009413 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.009853 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008510 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010522 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.014961 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.006447 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | -0.007367 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.007736 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010745 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | -0.007960 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014960 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.006448 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.006392 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.012611 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007287 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010571 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005554 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.006153 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.008021 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.011674 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006835 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.016591 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007488 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.009416 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.009857 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008512 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010525 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | -0.007371 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.007740 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018687 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015108 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009316 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006508 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010748 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | -0.007963 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.016892 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005683 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.004394
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 : -109.4752179579396625
Iter. 1: Coupled cluster CCSD energy : -109.4484543101595193
Iter. 2: Coupled cluster CCSD energy : -109.4592912272980101
Iter. 3: Coupled cluster CCSD energy : -109.4614492418413221
Iter. 4: Coupled cluster CCSD energy : -109.4620852813348648
Iter. 5: Coupled cluster CCSD energy : -109.4621778389222442
Iter. 6: Coupled cluster CCSD energy : -109.4621994143229813
Iter. 7: Coupled cluster CCSD energy : -109.4622031854343192
Iter. 8: Coupled cluster CCSD energy : -109.4622035516484715
Iter. 9: Coupled cluster CCSD energy : -109.4622035069518091
Iter. 10: Coupled cluster CCSD energy : -109.4622035503648334
Iter. 11: Coupled cluster CCSD energy : -109.4622035386607308
Iter. 12: Coupled cluster CCSD energy : -109.4622035453500928
CCSD energy converged to within 0.10D-07 is -109.462203545350
Final 2-norm of the CC vector function: 6.01859569D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4752179579
Total CCSD energy: -109.4622035454
+--------------------------------------------+
! 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 0.5888907343 16.0245320274
2 0.6762966934 18.4029691645
3 0.6776351090 18.4393893044
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.873312811098543
@@ 1 2 -108.785906851932737
@@ 1 3 -108.784568436377015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8657 %
Double Excitation Contribution : 6.1343 %
||T1||/||T2|| : 3.9117
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 | | 0.950652 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.053923 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.051349 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.051349 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.091173 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.091173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.193769
Printed all double excitations greater than 0.049535
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5186 %
Double Excitation Contribution : 7.4814 %
||T1||/||T2|| : 3.5166
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 | | 0.670318 |
| 2 2 | 1 1 | 82 | | -0.406250 |
| 3 3 | 1 1 | 97 | | -0.406250 |
| 5 5 | 1 2 | 140 | | 0.365866 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.057545 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.057545 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.086370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1168 %
Double Excitation Contribution : 4.8832 %
||T1||/||T2|| : 4.4134
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 | | 0.685788 |
| 3 3 | 1 1 | 97 | | -0.685788 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.052810 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.072115 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.052810 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.072115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.195056
Printed all double excitations greater than 0.044196
--------------------------
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 0.5499944029 14.9661090096
2 0.6597093373 17.9516042448
3 0.6682278282 18.1834041739
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.912209142486574
@@ 1 2 -108.802494208028307
@@ 1 3 -108.793975717113639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4661 %
Double Excitation Contribution (+/-): 0.3654 % / 1.1686 %
||T1||/||T2|| : 8.0120
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 | | 0.957815 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.043590 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.043590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7729 %
Double Excitation Contribution (+/-): 0.3776 % / 0.8495 %
||T1||/||T2|| : 8.9717
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 | | -0.403750 |
| 2 2 | 1 1 | 82 | | -0.583769 |
| 3 3 | 1 1 | 97 | | -0.583769 |
| 5 5 | 1 2 | 140 | | -0.305403 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.023495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.2621 % / 1.2250 %
||T1||/||T2|| : 8.1392
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 | | -0.755323 |
| 2 2 | 1 1 | 82 | | 0.352272 |
| 3 3 | 1 1 | 97 | | 0.352272 |
| 5 5 | 1 2 | 140 | | -0.383719 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.029992 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.029992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
*******************************************************************************
--------------------------
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 0.4993042216 13.5867590112
2 0.6189274863 16.8418736271
3 0.6404073999 17.4263718087
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.962899323764603
@@ 2 2 -108.843276059075066
@@ 2 3 -108.821796145484129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2061 %
Double Excitation Contribution : 13.7939 %
||T1||/||T2|| : 2.4999
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 | | 0.904306 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.243402 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.132448 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.108161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.185695
Printed all double excitations greater than 0.074280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0307 %
Double Excitation Contribution : 3.9693 %
||T1||/||T2|| : 4.9187
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 | | 0.959353 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.040162 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064502 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045165 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9577 %
Double Excitation Contribution : 6.0423 %
||T1||/||T2|| : 3.9434
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 | | 0.946092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.085194 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049162
*******************************************************************************
--------------------------
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 0.4140493446 11.2668557966
2 0.5989327136 16.2977881849
3 0.6342465499 17.2587265533
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.048154200792112
@@ 2 2 -108.863270831778053
@@ 2 3 -108.827956995445703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0275 %
Double Excitation Contribution (+/-): 0.2426 % / 1.7299 %
||T1||/||T2|| : 7.0496
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 | | 0.955897 |
| 6 5 | 2 2 | 98 | | -0.233734 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.038592 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030638 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070162 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.035610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.2699 % / 0.8306 %
||T1||/||T2|| : 9.4798
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 | | 0.913694 |
| 2 1 | 1 3 | 31 | | -0.336097 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.021653 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7335 %
Double Excitation Contribution (+/-): 0.3224 % / 1.9441 %
||T1||/||T2|| : 6.5667
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 | | 0.317535 |
| 2 1 | 1 3 | 31 | | 0.926052 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (-) 16114 | 0.031079 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.046052 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.040347 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.042413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030110
*******************************************************************************
--------------------------
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 0.4993042216 13.5867590112
2 0.6189274863 16.8418736271
3 0.6404073999 17.4263718087
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.962899323764589
@@ 3 2 -108.843276059075066
@@ 3 3 -108.821796145483972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2061 %
Double Excitation Contribution : 13.7939 %
||T1||/||T2|| : 2.4999
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 | | 0.904306 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.132448 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.243402 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.108161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.185695
Printed all double excitations greater than 0.074280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0307 %
Double Excitation Contribution : 3.9693 %
||T1||/||T2|| : 4.9187
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 | | 0.959353 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.040162 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045165 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064502 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195990
Printed all double excitations greater than 0.039846
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9577 %
Double Excitation Contribution : 6.0423 %
||T1||/||T2|| : 3.9434
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 | | 0.946092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.065687 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086328 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.085194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193864
Printed all double excitations greater than 0.049162
*******************************************************************************
--------------------------
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 0.4140493446 11.2668557967
2 0.5989327136 16.2977881849
3 0.6342465499 17.2587265533
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.048154200792112
@@ 3 2 -108.863270831778024
@@ 3 3 -108.827956995445561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0275 %
Double Excitation Contribution (+/-): 0.2426 % / 1.7299 %
||T1||/||T2|| : 7.0496
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 | | 0.955897 |
| 7 5 | 2 2 | 98 | | -0.233734 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070162 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.038592 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030638 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.035610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198018
Printed all double excitations greater than 0.028089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8995 %
Double Excitation Contribution (+/-): 0.2699 % / 0.8306 %
||T1||/||T2|| : 9.4798
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 | | 0.913694 |
| 3 1 | 1 3 | 31 | | -0.336097 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.021653 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020981
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7335 %
Double Excitation Contribution (+/-): 0.3224 % / 1.9441 %
||T1||/||T2|| : 6.5667
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 | | 0.317535 |
| 3 1 | 1 3 | 31 | | 0.926052 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (-) 16129 | 0.031079 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.046052 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.042413 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.040347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030110
*******************************************************************************
--------------------------
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 0.6776348412 18.4393820189
2 0.6841513315 18.6167047393
3 0.8146880766 22.1687902626
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.784568704115017
@@ 4 2 -108.778052213845314
@@ 4 3 -108.647515468786537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1661 %
Double Excitation Contribution : 5.8339 %
||T1||/||T2|| : 4.0176
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 | | 0.682352 |
| 3 2 | 1 1 | 25 | | 0.682352 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059911 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | -0.048495 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.059911 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.048495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.194078
Printed all double excitations greater than 0.048307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2087 %
Double Excitation Contribution : 4.7913 %
||T1||/||T2|| : 4.4577
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 | | 0.686350 |
| 3 2 | 1 1 | 25 | | -0.686350 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 3 2 | 35 16 | 1715 | -0.009310 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 3392 | -0.010345 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 3503 | 0.010345 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | 3824 | 0.009310 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | 1728 | -0.013772 |
| 4 2 2 1 | 7 1 1 2 | 52 16 | 1732 | -0.009532 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | 3406 | -0.008783 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 3408 | -0.008992 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | 1753 | -0.013772 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | 1754 | -0.009532 |
| 1 2 3 1 | 20 1 1 3 | 73 31 | 3433 | -0.008992 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | 1777 | -0.025453 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | 1778 | 0.012793 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | 3457 | -0.028112 |
| 7 2 5 1 | 2 1 2 3 | 98 31 | 3458 | 0.011009 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | 5056 | 0.013772 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 5071 | 0.008992 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | 5168 | 0.009532 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 5967 | 0.008783 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | 6176 | -0.013772 |
| 3 1 1 2 | 1 11 3 1 | 31 56 | 6191 | -0.008992 |
| 3 1 1 2 | 1 15 2 1 | 16 60 | 6624 | -0.009532 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | 5086 | -0.016278 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | 5984 | 0.016278 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | 6206 | 0.016278 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | 6009 | 0.016278 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | 6033 | 0.029059 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | 10768 | 0.025453 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | 10783 | 0.028112 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | 10880 | -0.012793 |
| 3 6 1 5 | 1 2 3 2 | 31 98 | 10895 | -0.011009 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | 10798 | -0.029059 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.027436 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | 16608 | 0.019349 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | 16611 | 0.018039 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.025574 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | 16694 | -0.018004 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | 0.035416 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | 16635 | 0.011814 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | 16636 | -0.013337 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | 16580 | -0.010219 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | 0.035416 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | 16651 | -0.016552 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.035416 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | 19141 | 0.016552 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | -0.025574 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | 19199 | 0.018004 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | 19085 | 0.010219 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.035416 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | 19155 | -0.011814 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | 19156 | 0.013337 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.027436 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | 19113 | -0.019349 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | 19116 | -0.018039 |
| 8 6 2 1 | 1 1 1 3 | 49 33 | 27931 | 0.013880 |
| 8 6 2 1 | 2 1 1 3 | 50 33 | 27932 | -0.009828 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | 26158 | 0.016144 |
| 3 6 5 1 | 1 2 2 2 | 100 18 | 26272 | -0.008978 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | 27982 | 0.030903 |
| 3 6 5 1 | 1 2 2 3 | 100 34 | 28096 | -0.012302 |
| 7 5 1 2 | 1 9 3 1 | 33 57 | 30651 | -0.013880 |
| 7 5 1 2 | 1 10 3 1 | 33 58 | 30765 | 0.009828 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | 30946 | 0.010666 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | 35537 | -0.016144 |
| 7 2 1 5 | 2 1 2 2 | 18 100 | 35538 | 0.008978 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | 35553 | -0.030903 |
| 7 2 1 5 | 2 1 3 2 | 34 100 | 35554 | 0.012302 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | 35571 | -0.010666 |
| 3 2 5 5 | 2 1 2 2 | 101 100 | 35621 | -0.010498 |
| 3 2 5 5 | 1 2 2 2 | 100 101 | 35734 | 0.010498 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.039072 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | 41412 | 0.018756 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.035585 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | 41566 | -0.014443 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | 41921 | 0.010388 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | 41367 | 0.010336 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.038427 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | 41582 | -0.014443 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | 41735 | -0.012190 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.039072 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | 41396 | 0.021598 |
| 4 5 5 1 | 7 2 1 3 | 63 58 | 41397 | -0.008779 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | 41751 | -0.013154 |
| 4 5 5 1 | 3 9 2 3 | 67 65 | 41905 | 0.009521 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | 44087 | -0.010336 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.035585 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | 44302 | 0.014443 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.039072 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | 44116 | -0.018756 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.039072 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | 44132 | -0.021598 |
| 4 6 5 2 | 7 12 1 1 | 63 96 | 44133 | 0.008779 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.038427 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | 44286 | 0.014443 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | 44455 | 0.013154 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | 44471 | 0.012190 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | 44625 | -0.010388 |
| 4 7 5 3 | 3 3 2 1 | 67 103 | 44641 | -0.009521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195150
Printed all double excitations greater than 0.008756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2605 %
Double Excitation Contribution : 96.7395 %
||T1||/||T2|| : 0.1836
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 | | -0.173977 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.365871 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.854705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.036114
Printed all double excitations greater than 0.196712
*******************************************************************************
--------------------------
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 0.6724925917 18.2994542918
2 0.6834928925 18.5987877026
3 0.7537700375 20.5111260958
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.789710953622759
@@ 4 2 -108.778710652851331
@@ 4 3 -108.708433507870055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5635 %
Double Excitation Contribution (+/-): 0.2134 % / 1.2231 %
||T1||/||T2|| : 8.2834
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 | | 0.697525 |
| 3 2 | 1 1 | 25 | | 0.697525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.033868 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.024178 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.033868 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.024178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.5988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3166 %
Double Excitation Contribution (+/-): 0.2323 % / 1.4510 %
||T1||/||T2|| : 7.6423
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 | | 0.697448 |
| 3 2 | 1 1 | 25 | | -0.697448 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.039206 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.026918 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.039206 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.026918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9362 %
Double Excitation Contribution (+/-): 0.1124 % / 96.9513 %
||T1||/||T2|| : 0.1739
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 | | 0.117876 |
| 3 2 | 1 1 | 25 | | 0.117876 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.464562 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442493 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.464562 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.034271
Printed all double excitations greater than 0.197042
*******************************************************************************
--------------------------
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 0.3761122130 10.2345339342
2 0.5631925482 15.3252488121
3 0.6059123479 16.4877136962
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.086091332343187
@@ 5 2 -108.899010997194253
@@ 5 3 -108.856291197454055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4259 %
Double Excitation Contribution : 3.5741 %
||T1||/||T2|| : 5.1941
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 | | 0.676671 |
| 7 3 | 1 1 | 101 | | -0.676671 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.055364 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.039246 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.055364 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.039246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0322 %
Double Excitation Contribution : 3.9678 %
||T1||/||T2|| : 4.9197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | -0.340543 |
| 5 1 | 1 3 | 57 | | 0.217980 |
| 6 2 | 1 1 | 85 | | 0.609802 |
| 7 3 | 1 1 | 101 | | 0.609802 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047010 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.047010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195992
Printed all double excitations greater than 0.039839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2871 %
Double Excitation Contribution : 5.7129 %
||T1||/||T2|| : 4.0625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.921600 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.063695 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.049322 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085822 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9330
Printed all single excitations greater than 0.194203
Printed all double excitations greater than 0.047803
*******************************************************************************
--------------------------
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 0.2738281089 7.4512418783
2 0.3193637038 8.6903284462
3 0.5804150870 15.7938979334
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.188375436468760
@@ 5 2 -109.142839841572666
@@ 5 3 -108.881788458357562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4140 %
Double Excitation Contribution (+/-): 0.1559 % / 0.4301 %
||T1||/||T2|| : 13.0253
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 | | 0.673189 |
| 7 3 | 1 1 | 101 | | 0.673189 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003585 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003483 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003585 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003483 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005145 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006471 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004418 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003504 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004252 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003306 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009185 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003136 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005341 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003197 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003306 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003504 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004252 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003136 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005341 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003197 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003610 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006471 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009188 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004268 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004418 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005558 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009185 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005145 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006011 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005353 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003204 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003118 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | -0.003196 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003118 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | -0.003196 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004105 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008904 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004834 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004206 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008904 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004834 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004206 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003128 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003128 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007207 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004080 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004760 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003814 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003956 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003568 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003745 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003387 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003845 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007207 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003330 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004080 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007383 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003691 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004384 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | -0.003096 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.003453 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.010227 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004109 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009396 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003095 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006413 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006242 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003647 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009396 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003095 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006413 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004007 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004105 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008904 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004834 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004206 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008904 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004834 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004206 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003128 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003128 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004760 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003814 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003956 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003568 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003745 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007207 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004080 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003387 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003845 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007207 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003330 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004080 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009396 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003095 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006413 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004384 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003096 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006242 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003647 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007383 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003691 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003453 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010227 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004109 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009396 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003095 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006413 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004007 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003306 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003306 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009188 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004268 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005558 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006011 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005353 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003610 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.199413
Printed all double excitations greater than 0.003062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5323 %
||T1||/||T2|| : 12.5039
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 | | -0.678695 |
| 7 3 | 1 1 | 101 | | 0.678695 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003712 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003435 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003712 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003435 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004903 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.004180 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012089 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006042 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007285 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004334 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008439 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003571 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006950 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003955 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004742 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004017 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003548 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003909 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.003214 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009122 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005069 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003256 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004334 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003955 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.003214 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005069 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003256 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004742 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003548 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003909 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004206 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004180 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003462 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012089 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004249 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006042 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007285 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009122 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004903 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008439 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003571 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006950 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004017 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004214 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009107 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005110 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004233 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004134 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003433 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004647 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003993 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004131 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003701 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003695 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003912 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003842 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007114 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003388 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004066 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.007824 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003793 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004420 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005196 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003332 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003820 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010581 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004148 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009264 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006353 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003224 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003993 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004214 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004134 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003433 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009107 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005110 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004233 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004647 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003993 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004131 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003701 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003695 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003912 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003842 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007114 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003388 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004066 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003224 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004420 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005196 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003332 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007824 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003793 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003820 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010581 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004148 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009264 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006353 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003993 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004194 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004916 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003539 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004285 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.004746 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005574 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.003830 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005642 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004064 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004194 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004916 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003539 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004285 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.004206 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.004746 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003462 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004249 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005574 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.003830 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005642 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4379 %
Double Excitation Contribution (+/-): 0.3149 % / 1.2472 %
||T1||/||T2|| : 7.9382
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 | | -0.211243 |
| 5 1 | 1 3 | 57 | | 0.944941 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.040000 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.040000 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025067 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024997
*******************************************************************************
--------------------------
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 0.3411244295 9.2824679139
2 0.6610231521 17.9873549630
3 0.7574487221 20.6112281964
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.121079115874380
@@ 6 2 -108.801180393267018
@@ 6 3 -108.704754823250056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.945144 |
| 6 1 | 2 3 | 34 | | -0.204572 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084002 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133859 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
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 | | 0.967097 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.050279 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.044049 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051354 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.045230 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057792 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.043110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5086 %
Double Excitation Contribution : 7.4914 %
||T1||/||T2|| : 3.5141
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 | | 0.843910 |
| 6 1 | 2 3 | 34 | | 0.439719 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.096615 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.082958 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059200 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.069432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054741
*******************************************************************************
--------------------------
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 0.2928065720 7.9676721294
2 0.6505362458 17.7019917262
3 0.7420400583 20.1919371267
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.169396973367398
@@ 6 2 -108.811667299577465
@@ 6 3 -108.720163487008506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7323 %
Double Excitation Contribution (+/-): 0.2427 % / 1.0250 %
||T1||/||T2|| : 8.8251
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 | | 0.962237 |
| 6 1 | 2 3 | 34 | | -0.233500 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047917 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029345 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7202 %
Double Excitation Contribution (+/-): 0.2685 % / 1.0113 %
||T1||/||T2|| : 8.7829
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 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023874 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5762 %
Double Excitation Contribution (+/-): 0.2173 % / 2.2065 %
||T1||/||T2|| : 6.3449
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 | | 0.798421 |
| 6 1 | 2 3 | 34 | | 0.540417 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.042445 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | 0.036427 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.035336 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032768 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.058545 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.040591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031137
*******************************************************************************
--------------------------
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 0.3411244295 9.2824679139
2 0.6610231521 17.9873549630
3 0.7574487221 20.6112281964
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.121079115874380
@@ 7 2 -108.801180393267018
@@ 7 3 -108.704754823249928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2393 %
Double Excitation Contribution : 5.7607 %
||T1||/||T2|| : 4.0446
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 | | 0.945144 |
| 7 1 | 2 3 | 34 | | -0.204572 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133859 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084002 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194154
Printed all double excitations greater than 0.048003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5828 %
Double Excitation Contribution : 4.4172 %
||T1||/||T2|| : 4.6517
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 | | 0.967097 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.050279 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.044049 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057792 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.043110 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.045230 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195533
Printed all double excitations greater than 0.042034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5086 %
Double Excitation Contribution : 7.4914 %
||T1||/||T2|| : 3.5141
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 | | 0.843910 |
| 7 1 | 2 3 | 34 | | 0.439719 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.082958 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059200 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.096615 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.069432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054741
*******************************************************************************
--------------------------
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 0.2928065720 7.9676721294
2 0.6505362458 17.7019917262
3 0.7420400583 20.1919371267
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.169396973367384
@@ 7 2 -108.811667299577451
@@ 7 3 -108.720163487008392
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7323 %
Double Excitation Contribution (+/-): 0.2427 % / 1.0250 %
||T1||/||T2|| : 8.8251
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 | | 0.962237 |
| 7 1 | 2 3 | 34 | | -0.233500 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029345 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026345 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7202 %
Double Excitation Contribution (+/-): 0.2685 % / 1.0113 %
||T1||/||T2|| : 8.7829
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 | | 0.969291 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023874 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022625
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5762 %
Double Excitation Contribution (+/-): 0.2173 % / 2.2065 %
||T1||/||T2|| : 6.3449
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 | | 0.798421 |
| 7 1 | 2 3 | 34 | | 0.540417 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | 0.036427 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032768 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.035336 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.042445 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.040591 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.058545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031137
*******************************************************************************
--------------------------
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 0.3593228474 9.7776720550
2 0.3761124810 10.2345412253
3 0.8275313080 22.5182723670
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.102880697986819
@@ 8 2 -109.086091064399653
@@ 8 3 -108.634672237376861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4511 %
Double Excitation Contribution : 2.5489 %
||T1||/||T2|| : 6.1833
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 | | 0.677190 |
| 7 2 | 1 1 | 25 | | -0.677190 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007339 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007339 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011171 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008247 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008255 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007212 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008175 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.009803 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007122 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006574 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006574 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.008847 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.017280 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012691 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011571 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010900 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007796 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.010069 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019301 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012397 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010900 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010182 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011417 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008203 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.009803 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007122 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.008847 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.010069 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019301 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012397 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010900 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010182 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.017280 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012691 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011571 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010900 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007796 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011417 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008203 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008255 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007212 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008175 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011171 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008247 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008374 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018022 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010069 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008261 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018022 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010069 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008261 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008800 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008140 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008416 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007608 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007161 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.014511 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008148 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.014511 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008148 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010414 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006652 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010414 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006652 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.019190 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.019190 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012920 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.012920 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008610 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008374 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018022 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010069 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008261 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018022 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010069 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008261 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.014511 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008148 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008800 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008140 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008416 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007608 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007161 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.014511 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008148 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.019190 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010414 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006652 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010414 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006652 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012920 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.019190 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.012920 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008610 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.009803 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007122 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010436 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010900 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007572 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010110 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008618 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013026 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007283 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.008847 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008689 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008858 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011417 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008203 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.010169 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007052 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017046 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010900 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009958 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006648 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007975 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.009803 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007122 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017046 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010900 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009958 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007283 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.008847 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008858 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011417 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010436 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010900 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007572 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008203 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.010169 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006648 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013026 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008689 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007975 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010110 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008618 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197435
Printed all double excitations greater than 0.006386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4259 %
Double Excitation Contribution : 3.5741 %
||T1||/||T2|| : 5.1942
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 | | 0.676667 |
| 7 2 | 1 1 | 25 | | 0.676667 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055357 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.039251 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055357 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.039251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.196393
Printed all double excitations greater than 0.037810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5425 %
Double Excitation Contribution : 6.4575 %
||T1||/||T2|| : 3.8060
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 | | 0.663481 |
| 7 2 | 2 1 | 26 | | 0.663383 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.058270 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.058264 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.064783 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.054387 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.054393 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.064789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.193435
Printed all double excitations greater than 0.050823
*******************************************************************************
--------------------------
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 0.3193635042 8.6903230143
2 0.3533419970 9.6149248368
3 0.8202616863 22.3204558986
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.142840041190851
@@ 8 2 -109.108861548389697
@@ 8 3 -108.641941859052196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3645 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5323 %
||T1||/||T2|| : 12.5040
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 | | 0.678690 |
| 7 2 | 1 1 | 25 | | 0.678690 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003712 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003712 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005201 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004215 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003435 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003435 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004978 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006037 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004546 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003246 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008323 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007427 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006400 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004349 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.004210 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008323 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003461 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007427 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004249 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006400 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004349 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004978 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006037 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004546 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003246 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005201 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004215 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004213 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009108 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005110 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004233 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004134 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003432 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004647 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003992 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004133 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003700 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003695 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007111 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004066 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.003916 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003838 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003388 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007822 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003792 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004420 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005197 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003332 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003224 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.003820 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.010582 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004148 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003829 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009264 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006353 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003993 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004213 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004134 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003432 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009108 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005110 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004233 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007111 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004066 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004647 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003992 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004133 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003700 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003695 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.003916 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003838 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003388 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009264 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004420 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005197 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003332 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003224 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006353 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007822 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003792 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.003820 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.010582 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004148 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003829 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003993 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004194 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004917 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003539 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004610 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005575 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003483 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006079 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003213 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004285 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004074 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004333 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005643 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004063 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005071 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003442 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005541 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006107 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003491 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003256 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003955 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004194 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004917 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003539 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005541 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006107 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003491 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003213 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004285 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004333 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005643 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.004210 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003461 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004610 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004249 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005575 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003483 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004063 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005071 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003256 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006078 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004074 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003955 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199363
Printed all double excitations greater than 0.003189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9910 %
Double Excitation Contribution (+/-): 0.1266 % / 0.8824 %
||T1||/||T2|| : 9.9049
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 | | 0.682059 |
| 7 2 | 1 1 | 25 | | -0.682059 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027856 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198988
Printed all double excitations greater than 0.020090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2176 %
Double Excitation Contribution (+/-): 0.2358 % / 1.5466 %
||T1||/||T2|| : 7.4232
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 | | 0.671644 |
| 7 2 | 2 1 | 26 | | 0.671579 |
+-----------------------------------------------------------------------------+
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027206 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026701
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 : -109.4622035453500928
Iter. 1: Coupled cluster CC3 energy : -109.4867444601146076
Iter. 2: Coupled cluster CC3 energy : -109.4844145838466716
Iter. 3: Coupled cluster CC3 energy : -109.4851798058986105
Iter. 4: Coupled cluster CC3 energy : -109.4852451668216986
Iter. 5: Coupled cluster CC3 energy : -109.4852559803457268
Iter. 6: Coupled cluster CC3 energy : -109.4852623525786441
Iter. 7: Coupled cluster CC3 energy : -109.4852649973038723
Iter. 8: Coupled cluster CC3 energy : -109.4852651852265097
Iter. 9: Coupled cluster CC3 energy : -109.4852652752245064
Iter. 10: Coupled cluster CC3 energy : -109.4852652923434562
Iter. 11: Coupled cluster CC3 energy : -109.4852653078697955
Iter. 12: Coupled cluster CC3 energy : -109.4852653091247987
CC3 energy converged to within 0.10D-07 is -109.485265309125
Final 2-norm of the CC vector function: 4.22672567D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4622035454
Total CC3 energy: -109.4852653091
+--------------------------------------------+
! 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= 0.677635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5817646531 15.8306214962
2 0.6465212220 17.5927373712
3 0.6652319552 18.1018823224
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.903500655991849
@@ 1 2 -108.838744087144732
@@ 1 3 -108.820033353898452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2140 %
Double Excitation Contribution : 8.7860 %
||T1||/||T2|| : 3.2221
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 | | 0.936439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.067028 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063301 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063301 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107799 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191012
Printed all double excitations greater than 0.059282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9381 %
Double Excitation Contribution : 69.0619 %
||T1||/||T2|| : 0.6693
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 | | 0.308735 |
| 2 2 | 1 1 | 82 | | -0.278527 |
| 3 3 | 1 1 | 97 | | -0.278527 |
| 5 5 | 1 2 | 140 | | 0.211291 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.280461 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.171120 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.280461 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.171120 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.584891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.111244
Printed all double excitations greater than 0.166207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6539 %
Double Excitation Contribution : 7.3461 %
||T1||/||T2|| : 3.5514
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 | | 0.676768 |
| 3 3 | 1 1 | 97 | | -0.676768 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081649 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088295 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081649 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192514
Printed all double excitations greater than 0.054207
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= 0.665232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581794 15.831428
2 0.646785 17.599909
3 0.665308 18.103944
Converged root to diff. -0.000076 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.819957581601955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2310 %
Double Excitation Contribution : 8.7690 %
||T1||/||T2|| : 3.2255
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 | | 0.936540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066941 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063243 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063243 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107707 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.2795 %
Double Excitation Contribution : 68.7205 %
||T1||/||T2|| : 0.6747
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 | | 0.310959 |
| 2 2 | 1 1 | 82 | | -0.279989 |
| 3 3 | 1 1 | 97 | | -0.279989 |
| 5 5 | 1 2 | 140 | | 0.212588 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.279695 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170843 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.279695 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170843 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.583114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.111856
Printed all double excitations greater than 0.165796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6593 %
Double Excitation Contribution : 7.3407 %
||T1||/||T2|| : 3.5528
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 | | 0.676787 |
| 3 3 | 1 1 | 97 | | -0.676787 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.081624 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.088275 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.081624 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.088275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.192519
Printed all double excitations greater than 0.054187
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= 0.646785
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581835 15.832534
2 0.647170 17.610403
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= 0.647170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581835 15.832529
2 0.647163 17.610190
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.838102696785626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2579 %
Double Excitation Contribution : 8.7421 %
||T1||/||T2|| : 3.2309
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 | | 0.936703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066811 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.063136 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.063136 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107556 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.7918 %
Double Excitation Contribution : 68.2082 %
||T1||/||T2|| : 0.6827
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 | | 0.314375 |
| 2 2 | 1 1 | 82 | | -0.282094 |
| 3 3 | 1 1 | 97 | | -0.282094 |
| 5 5 | 1 2 | 140 | | 0.214531 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.278552 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.170427 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278552 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.170427 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.580433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.112768
Printed all double excitations greater than 0.165177
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581990 15.836757
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.581990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.581990 15.836755
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.903275249513470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3490 %
Double Excitation Contribution : 8.6510 %
||T1||/||T2|| : 3.2495
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 | | 0.937246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | 0.066396 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.062825 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.062825 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.107088 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.107088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191153
Printed all double excitations greater than 0.058825
--------------------------
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= 0.668228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5440903466 14.8054514671
2 0.6504310338 17.6991287627
3 0.6616376771 18.0040770407
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.941174962494031
@@ 1 2 -108.834834275328163
@@ 1 3 -108.823627631976294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9931 %
Double Excitation Contribution (+/-): 0.4754 % / 1.5315 %
||T1||/||T2|| : 6.9877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.955056 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050822 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4177 %
Double Excitation Contribution (+/-): 0.5792 % / 1.0031 %
||T1||/||T2|| : 7.8866
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 | | -0.252547 |
| 2 2 | 1 1 | 82 | | -0.644193 |
| 3 3 | 1 1 | 97 | | -0.644193 |
| 5 5 | 1 2 | 140 | | -0.212958 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032013 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9172 %
Double Excitation Contribution (+/-): 0.3358 % / 1.7470 %
||T1||/||T2|| : 6.8565
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 | | -0.806059 |
| 2 2 | 1 1 | 82 | | 0.242330 |
| 3 3 | 1 1 | 97 | | 0.242330 |
| 5 5 | 1 2 | 140 | | -0.440928 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036733 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036733 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034729 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028864
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= 0.661638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544083 14.805257
2 0.650451 17.699670
3 0.661652 18.004475
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.823612994939850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9931 %
Double Excitation Contribution (+/-): 0.4754 % / 1.5316 %
||T1||/||T2|| : 6.9876
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 | | 0.955068 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050823 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4175 %
Double Excitation Contribution (+/-): 0.5791 % / 1.0034 %
||T1||/||T2|| : 7.8861
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 | | -0.253157 |
| 2 2 | 1 1 | 82 | | -0.644020 |
| 3 3 | 1 1 | 97 | | -0.644020 |
| 5 5 | 1 2 | 140 | | -0.213298 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.032005 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198411
Printed all double excitations greater than 0.025160
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9183 %
Double Excitation Contribution (+/-): 0.3357 % / 1.7460 %
||T1||/||T2|| : 6.8583
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 | | -0.805882 |
| 2 2 | 1 1 | 82 | | 0.242773 |
| 3 3 | 1 1 | 97 | | 0.242773 |
| 5 5 | 1 2 | 140 | | -0.440777 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | 0.036715 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | 0.036715 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.034718 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.034718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197907
Printed all double excitations greater than 0.028856
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= 0.650451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544121 14.806282
2 0.650522 17.701609
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.834743119011407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9959 %
Double Excitation Contribution (+/-): 0.4746 % / 1.5295 %
||T1||/||T2|| : 6.9927
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 | | 0.955092 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050780 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.197986
Printed all double excitations greater than 0.028313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4197 %
Double Excitation Contribution (+/-): 0.5783 % / 1.0020 %
||T1||/||T2|| : 7.8916
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 | | -0.253160 |
| 2 2 | 1 1 | 82 | | -0.644007 |
| 3 3 | 1 1 | 97 | | -0.644007 |
| 5 5 | 1 2 | 140 | | -0.213342 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.031969 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.032313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025142
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544333 14.812042
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.544333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.544333 14.812047
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.940932578517945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0165 %
Double Excitation Contribution (+/-): 0.4697 % / 1.5138 %
||T1||/||T2|| : 7.0296
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 | | 0.955297 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.050446 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.050446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028168
*******************************************************************************
--------------------------
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= 0.640407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4872651751 13.2591598922
2 0.6067079252 16.5093624557
3 0.6333986345 17.2356536011
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.998000134010127
@@ 2 2 -108.878557383929689
@@ 2 3 -108.851866674638899
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5737 %
Double Excitation Contribution : 23.4263 %
||T1||/||T2|| : 1.8080
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 | | 0.850705 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.333061 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176687 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.175013
Printed all double excitations greater than 0.096802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9327 %
Double Excitation Contribution : 5.0673 %
||T1||/||T2|| : 4.3283
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 | | 0.959885 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045890 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076573 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056243 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3878 %
Double Excitation Contribution : 8.6122 %
||T1||/||T2|| : 3.2575
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 | | 0.940532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073668 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.099032 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058693
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= 0.633399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487304 13.260218
2 0.606747 16.510434
3 0.633417 17.236149
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.851848467877105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5991 %
Double Excitation Contribution : 23.4009 %
||T1||/||T2|| : 1.8092
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 | | 0.850854 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.332856 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176556 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.165259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.175042
Printed all double excitations greater than 0.096749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9327 %
Double Excitation Contribution : 5.0673 %
||T1||/||T2|| : 4.3283
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 | | 0.959862 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045894 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076571 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056242 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3946 %
Double Excitation Contribution : 8.6054 %
||T1||/||T2|| : 3.2589
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 | | 0.940554 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.073589 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098988 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.101448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191201
Printed all double excitations greater than 0.058670
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= 0.606747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487456 13.264360
2 0.606926 16.515295
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= 0.606926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487455 13.264334
2 0.606925 16.515269
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.878340335534560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7162 %
Double Excitation Contribution : 23.2838 %
||T1||/||T2|| : 1.8152
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 | | 0.851529 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.331868 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.176038 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.164664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.175176
Printed all double excitations greater than 0.096507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9463 %
Double Excitation Contribution : 5.0537 %
||T1||/||T2|| : 4.3345
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 | | 0.959926 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | 0.045806 |
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.076422 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056104 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044961
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488097 13.281797
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488094 13.281712
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.997171345841807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1982 %
Double Excitation Contribution : 22.8018 %
||T1||/||T2|| : 1.8400
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 | | 0.854300 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.327836 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.174008 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.162111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.175725
Printed all double excitations greater than 0.095502
*******************************************************************************
--------------------------
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= 0.634247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111511904 11.1879930103
2 0.5886876964 16.0190070858
3 0.6193237741 16.8526571678
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.074114118725987
@@ 2 2 -108.896577612748459
@@ 2 3 -108.865941535008275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0016 %
Double Excitation Contribution (+/-): 0.3175 % / 2.6809 %
||T1||/||T2|| : 5.6878
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 | | 0.950754 |
| 6 5 | 2 2 | 98 | | -0.233368 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045399 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037813 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096797 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5616 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0942 %
||T1||/||T2|| : 8.2777
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 | | 0.933438 |
| 2 1 | 1 3 | 31 | | -0.271017 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027410 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1295 %
Double Excitation Contribution (+/-): 2.5278 % / 13.3427 %
||T1||/||T2|| : 2.3024
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 | | 0.260535 |
| 2 1 | 1 3 | 31 | | 0.869776 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.229399 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.137062 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.200518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.183444
Printed all double excitations greater than 0.079676
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= 0.619324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411183 11.188849
2 0.588773 16.021324
3 0.619522 16.858059
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= 0.619522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411183 11.188858
2 0.588772 16.021305
3 0.619522 16.858045
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.865743523086664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 0.3169 % / 2.6755 %
||T1||/||T2|| : 5.6937
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 | | 0.950789 |
| 6 5 | 2 2 | 98 | | -0.233358 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045355 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037751 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096664 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0928 %
||T1||/||T2|| : 8.2830
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 | | 0.933279 |
| 2 1 | 1 3 | 31 | | -0.271611 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027379 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5198 %
Double Excitation Contribution (+/-): 2.4534 % / 13.0268 %
||T1||/||T2|| : 2.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.261368 |
| 2 1 | 1 3 | 31 | | 0.871751 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.226269 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.134672 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.197446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.183869
Printed all double excitations greater than 0.078690
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= 0.588772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411256 11.190847
2 0.588943 16.025959
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= 0.588943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411256 11.190854
2 0.588943 16.025943
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.896322723017548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0218 %
Double Excitation Contribution (+/-): 0.3160 % / 2.6622 %
||T1||/||T2|| : 5.7077
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 | | 0.950870 |
| 6 5 | 2 2 | 98 | | -0.233321 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.045234 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037663 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.096318 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.3430 % / 1.0888 %
||T1||/||T2|| : 8.2972
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 | | 0.932996 |
| 2 1 | 1 3 | 31 | | -0.272676 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.027313 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023931
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411653 11.201641
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411653 11.201655
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.073612042326275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0942 %
Double Excitation Contribution (+/-): 0.3116 % / 2.5943 %
||T1||/||T2|| : 5.7804
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 | | 0.951294 |
| 6 5 | 2 2 | 98 | | -0.233119 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.044721 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.037246 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.094570 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.052863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034093
*******************************************************************************
--------------------------
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= 0.640407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4872651751 13.2591598922
2 0.6067079252 16.5093624557
3 0.6333986345 17.2356536011
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.998000134010141
@@ 3 2 -108.878557383929703
@@ 3 3 -108.851866674638316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5737 %
Double Excitation Contribution : 23.4263 %
||T1||/||T2|| : 1.8080
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 | | 0.850705 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176687 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.333061 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.175013
Printed all double excitations greater than 0.096802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9327 %
Double Excitation Contribution : 5.0673 %
||T1||/||T2|| : 4.3283
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 | | 0.959885 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045890 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056243 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076573 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3878 %
Double Excitation Contribution : 8.6122 %
||T1||/||T2|| : 3.2575
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 | | 0.940532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080929 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073668 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101492 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.099032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058693
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= 0.633399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487304 13.260218
2 0.606747 16.510434
3 0.633417 17.236149
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.851848467876522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5991 %
Double Excitation Contribution : 23.4009 %
||T1||/||T2|| : 1.8092
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 | | 0.850854 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176556 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.332856 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.165259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.175042
Printed all double excitations greater than 0.096749
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9327 %
Double Excitation Contribution : 5.0673 %
||T1||/||T2|| : 4.3283
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 | | 0.959862 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045894 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056242 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076571 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194867
Printed all double excitations greater than 0.045021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3946 %
Double Excitation Contribution : 8.6054 %
||T1||/||T2|| : 3.2589
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 | | 0.940554 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.080885 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.073589 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.101448 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.098988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191201
Printed all double excitations greater than 0.058670
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= 0.606747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487456 13.264360
2 0.606926 16.515295
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= 0.606926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487455 13.264334
2 0.606925 16.515269
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.878340335534560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.7162 %
Double Excitation Contribution : 23.2838 %
||T1||/||T2|| : 1.8152
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 | | 0.851529 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.176038 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.331868 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.164664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.175176
Printed all double excitations greater than 0.096507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9463 %
Double Excitation Contribution : 5.0537 %
||T1||/||T2|| : 4.3345
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 | | 0.959926 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | 0.045806 |
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056104 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.076422 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044961
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488097 13.281797
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488094 13.281712
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.997171345841821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1982 %
Double Excitation Contribution : 22.8018 %
||T1||/||T2|| : 1.8400
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 | | 0.854300 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.174008 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.327836 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.162111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.175725
Printed all double excitations greater than 0.095502
*******************************************************************************
--------------------------
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= 0.634247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4111511904 11.1879930103
2 0.5886876964 16.0190070858
3 0.6193237741 16.8526571679
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.074114118726001
@@ 3 2 -108.896577612748402
@@ 3 3 -108.865941535007963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0016 %
Double Excitation Contribution (+/-): 0.3175 % / 2.6809 %
||T1||/||T2|| : 5.6878
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 | | 0.950754 |
| 7 5 | 2 2 | 98 | | -0.233368 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096797 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045399 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037813 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196979
Printed all double excitations greater than 0.034632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5616 %
Double Excitation Contribution (+/-): 0.3442 % / 1.0942 %
||T1||/||T2|| : 8.2777
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 | | 0.933438 |
| 3 1 | 1 3 | 31 | | -0.271017 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027410 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1295 %
Double Excitation Contribution (+/-): 2.5278 % / 13.3427 %
||T1||/||T2|| : 2.3024
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 | | 0.260535 |
| 3 1 | 1 3 | 31 | | 0.869776 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.229399 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.137062 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.200518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.183444
Printed all double excitations greater than 0.079676
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= 0.619324
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411183 11.188849
2 0.588773 16.021324
3 0.619522 16.858059
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= 0.619522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411183 11.188858
2 0.588772 16.021305
3 0.619522 16.858045
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.865743523086351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0077 %
Double Excitation Contribution (+/-): 0.3169 % / 2.6755 %
||T1||/||T2|| : 5.6937
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 | | 0.950789 |
| 7 5 | 2 2 | 98 | | -0.233358 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096664 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045355 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037751 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5634 %
Double Excitation Contribution (+/-): 0.3438 % / 1.0928 %
||T1||/||T2|| : 8.2830
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 | | 0.933279 |
| 3 1 | 1 3 | 31 | | -0.271611 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027379 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5198 %
Double Excitation Contribution (+/-): 2.4534 % / 13.0268 %
||T1||/||T2|| : 2.3366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.261368 |
| 3 1 | 1 3 | 31 | | 0.871751 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.226269 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.134672 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.197446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.183869
Printed all double excitations greater than 0.078690
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= 0.588772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411256 11.190847
2 0.588943 16.025959
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= 0.588943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411256 11.190854
2 0.588943 16.025943
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.896322723017491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0218 %
Double Excitation Contribution (+/-): 0.3160 % / 2.6622 %
||T1||/||T2|| : 5.7077
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 | | 0.950870 |
| 7 5 | 2 2 | 98 | | -0.233321 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.096318 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.045234 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037663 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.054072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196999
Printed all double excitations greater than 0.034515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5682 %
Double Excitation Contribution (+/-): 0.3430 % / 1.0888 %
||T1||/||T2|| : 8.2972
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 | | 0.932996 |
| 3 1 | 1 3 | 31 | | -0.272676 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.027313 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.029264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.023931
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411653 11.201641
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411653 11.201655
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.073612042326289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0942 %
Double Excitation Contribution (+/-): 0.3116 % / 2.5943 %
||T1||/||T2|| : 5.7804
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 | | 0.951294 |
| 7 5 | 2 2 | 98 | | -0.233119 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.094570 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.044721 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.037246 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.052863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034093
*******************************************************************************
--------------------------
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= 0.814688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6643315089 18.0773799310
2 0.6706971679 18.2505983246
3 0.6883889238 18.7320154927
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.820933800242287
@@ 4 2 -108.814568141214053
@@ 4 3 -108.796876385276434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2682 %
Double Excitation Contribution : 9.7318 %
||T1||/||T2|| : 3.0456
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 | | 0.667979 |
| 3 2 | 1 1 | 25 | | 0.667979 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.084066 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.091440 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.073428 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.091440 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.073428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.190019
Printed all double excitations greater than 0.062392
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4603 %
Double Excitation Contribution : 7.5397 %
||T1||/||T2|| : 3.5019
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 | | 0.676381 |
| 3 2 | 1 1 | 25 | | -0.676381 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.068416 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.068416 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.068416 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.068416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.192313
Printed all double excitations greater than 0.054917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5275 %
Double Excitation Contribution : 98.4725 %
||T1||/||T2|| : 0.1245
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 | | 0.058847 |
| 3 2 | 1 1 | 25 | | 0.058847 |
| 4 1 | 1 3 | 17 | | -0.084822 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.301940 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.882978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.024718
Printed all double excitations greater than 0.198467
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= 0.688389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665165 18.100049
2 0.671542 18.273576
3 0.693286 18.865260
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= 0.693286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665137 18.099306
2 0.671514 18.272818
3 0.693104 18.860329
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= 0.693104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665138 18.099334
2 0.671515 18.272846
3 0.693111 18.860512
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.792154235951244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6467 %
Double Excitation Contribution : 9.3533 %
||T1||/||T2|| : 3.1131
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 | | 0.669395 |
| 3 2 | 1 1 | 25 | | 0.669395 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.071492 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090444 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071370 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090444 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.190417
Printed all double excitations greater than 0.061166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6103 %
Double Excitation Contribution : 7.3897 %
||T1||/||T2|| : 3.5401
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 | | 0.676928 |
| 3 2 | 1 1 | 25 | | -0.676928 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066965 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066965 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066965 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192468
Printed all double excitations greater than 0.054368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4132 %
Double Excitation Contribution : 98.5868 %
||T1||/||T2|| : 0.1197
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 | | 0.051852 |
| 3 2 | 1 1 | 25 | | 0.051852 |
| 4 1 | 1 3 | 17 | | -0.087040 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.307238 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.881818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.023776
Printed all double excitations greater than 0.198582
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= 0.671515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665270 18.102914
2 0.671649 18.276508
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= 0.671649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665269 18.102894
2 0.671649 18.276487
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 -108.813616742352380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6952 %
Double Excitation Contribution : 9.3048 %
||T1||/||T2|| : 3.1220
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 | | 0.669577 |
| 3 2 | 1 1 | 25 | | 0.669577 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069746 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090311 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071079 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090311 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190468
Printed all double excitations greater than 0.061008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6286 %
Double Excitation Contribution : 7.3714 %
||T1||/||T2|| : 3.5448
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 | | 0.676995 |
| 3 2 | 1 1 | 25 | | -0.676995 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.066786 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.066786 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.066786 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.066786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192487
Printed all double excitations greater than 0.054301
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.665269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.665309 18.103990
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.819955893632113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.1040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6987 %
Double Excitation Contribution : 9.3013 %
||T1||/||T2|| : 3.1227
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 | | 0.669590 |
| 3 2 | 1 1 | 25 | | 0.669590 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.069714 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.090299 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.071072 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.090299 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.071072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190472
Printed all double excitations greater than 0.060996
*******************************************************************************
--------------------------
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= 0.753770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6496200661 17.6770612093
2 0.6634514088 18.0534311884
3 0.6656510348 18.1132860576
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.835645243017993
@@ 4 2 -108.821813900365967
@@ 4 3 -108.819614274327435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8284 %
Double Excitation Contribution (+/-): 0.2053 % / 44.9664 %
||T1||/||T2|| : 1.1017
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 | | 0.519570 |
| 3 2 | 1 1 | 25 | | 0.519570 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.331072 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.277655 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.331072 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.277655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.148092
Printed all double excitations greater than 0.134420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.0534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5397 %
Double Excitation Contribution (+/-): 0.6210 % / 81.8393 %
||T1||/||T2|| : 0.4612
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 | | -0.294457 |
| 3 2 | 1 1 | 25 | | 0.294457 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.250686 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.777552 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.187287 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.187287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.083761
Printed all double excitations greater than 0.181615
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5543 %
Double Excitation Contribution (+/-): 0.2658 % / 10.1798 %
||T1||/||T2|| : 2.9280
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 | | 0.665277 |
| 3 2 | 1 1 | 25 | | 0.665277 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.117658 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.160179 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.117658 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.160179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
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= 0.665651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651439 17.726561
2 0.666683 18.141372
3 0.666786 18.144162
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= 0.666786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651418 17.725974
2 0.666671 18.141051
3 0.666757 18.143387
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.818508077922999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3487 %
Double Excitation Contribution (+/-): 0.2142 % / 39.4371 %
||T1||/||T2|| : 1.2337
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 | | 0.545208 |
| 3 2 | 1 1 | 25 | | 0.545208 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310989 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257193 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310989 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.155369
Printed all double excitations greater than 0.125938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6628 %
Double Excitation Contribution (+/-): 0.2598 % / 12.0774 %
||T1||/||T2|| : 2.6656
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 | | 0.658230 |
| 3 2 | 1 1 | 25 | | 0.658230 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132860 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173525 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132860 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.187257
Printed all double excitations greater than 0.070249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6904 %
Double Excitation Contribution (+/-): 0.5228 % / 60.7868 %
||T1||/||T2|| : 0.7944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.437398 |
| 3 2 | 1 1 | 25 | | 0.437398 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.214634 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.659736 |
| 7 6 1 1 | 2 1 3 3 | 34 33 | (-) 27916 | 0.158801 |
| 7 6 1 1 | 1 2 3 3 | 33 34 | (-) 28029 | 0.158801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.124403
Printed all double excitations greater than 0.156601
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= 0.666671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651420 17.726033
2 0.666673 18.141083
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.818592746221995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.3565 %
Double Excitation Contribution (+/-): 0.2142 % / 39.4293 %
||T1||/||T2|| : 1.2339
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 | | 0.545244 |
| 3 2 | 1 1 | 25 | | 0.545244 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.310960 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.257163 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.310960 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.257163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.155379
Printed all double excitations greater than 0.125926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6598 %
Double Excitation Contribution (+/-): 0.2598 % / 12.0804 %
||T1||/||T2|| : 2.6653
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 | | 0.658219 |
| 3 2 | 1 1 | 25 | | 0.658219 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.132883 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.173546 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.132883 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.173546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.187254
Printed all double excitations greater than 0.070257
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651717 17.734127
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.651717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.651714 17.734031
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.833551627357622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.2951 %
Double Excitation Contribution (+/-): 0.2157 % / 38.4892 %
||T1||/||T2|| : 1.2584
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 | | 0.549484 |
| 3 2 | 1 1 | 25 | | 0.549484 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.307377 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.253579 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.307377 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.253579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.156582
Printed all double excitations greater than 0.124427
*******************************************************************************
--------------------------
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= 0.605912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695850749 10.0569214722
2 0.5382064253 14.6453418223
3 0.5979825367 16.2719325581
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.115680234194855
@@ 5 2 -108.947058883853529
@@ 5 3 -108.887282772385390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8798 %
Double Excitation Contribution : 4.1202 %
||T1||/||T2|| : 4.8240
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 | | 0.676189 |
| 7 3 | 1 1 | 101 | | -0.676189 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5282 %
Double Excitation Contribution : 4.4718 %
||T1||/||T2|| : 4.6219
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 | | -0.282738 |
| 6 2 | 1 1 | 85 | | 0.634416 |
| 7 3 | 1 1 | 101 | | 0.634416 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.058011 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044148 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.058011 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195477
Printed all double excitations greater than 0.042293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4443 %
Double Excitation Contribution : 7.5557 %
||T1||/||T2|| : 3.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.933663 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079647 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055043 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057686 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100870 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100870 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055480 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054975
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= 0.597983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369636 10.058305
2 0.538318 14.648367
3 0.598005 16.272540
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.887260453195495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8798 %
Double Excitation Contribution : 4.1202 %
||T1||/||T2|| : 4.8240
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 | | 0.676189 |
| 7 3 | 1 1 | 101 | | -0.676189 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068525 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043670 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068525 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195836
Printed all double excitations greater than 0.040596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5294 %
Double Excitation Contribution : 4.4706 %
||T1||/||T2|| : 4.6226
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 | | -0.282834 |
| 6 2 | 1 1 | 85 | | 0.634362 |
| 7 3 | 1 1 | 101 | | 0.634362 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057995 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044135 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057995 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.195478
Printed all double excitations greater than 0.042288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4500 %
Double Excitation Contribution : 7.5500 %
||T1||/||T2|| : 3.4993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.933647 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.079596 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.055013 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.057661 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.100827 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.100827 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.055463 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.055463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.192302
Printed all double excitations greater than 0.054954
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= 0.538318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370031 10.069048
2 0.539123 14.670296
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= 0.539123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370026 10.068915
2 0.539114 14.670028
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.946151672479672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8941 %
Double Excitation Contribution : 4.1059 %
||T1||/||T2|| : 4.8328
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 | | 0.676214 |
| 7 3 | 1 1 | 101 | | -0.676214 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.068138 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043583 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.068138 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195851
Printed all double excitations greater than 0.040526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5356 %
Double Excitation Contribution : 4.4644 %
||T1||/||T2|| : 4.6259
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 | | -0.284586 |
| 6 2 | 1 1 | 85 | | 0.633743 |
| 7 3 | 1 1 | 101 | | 0.633743 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.057708 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.044030 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.057708 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.044030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.195485
Printed all double excitations greater than 0.042258
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371044 10.096611
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371038 10.096462
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.114227130969326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9265 %
Double Excitation Contribution : 4.0735 %
||T1||/||T2|| : 4.8527
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 | | 0.676271 |
| 7 3 | 1 1 | 101 | | -0.676271 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.067272 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043383 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.067272 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040366
*******************************************************************************
--------------------------
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= 0.580415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2742275445 7.4621110742
2 0.3173553871 8.6356793686
3 0.5739301662 15.6174342633
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.211037764629339
@@ 5 2 -109.167909922058200
@@ 5 3 -108.911335142882322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1672 % / 0.4983 %
||T1||/||T2|| : 12.2177
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 | | 0.674772 |
| 7 3 | 1 1 | 101 | | 0.674772 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003963 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004172 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003963 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004172 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2932 %
Double Excitation Contribution (+/-): 0.1194 % / 0.5874 %
||T1||/||T2|| : 11.8526
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 | | -0.680064 |
| 7 3 | 1 1 | 101 | | 0.680064 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8983 %
Double Excitation Contribution (+/-): 0.4146 % / 1.6872 %
||T1||/||T2|| : 6.8249
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 | | -0.213951 |
| 5 1 | 1 3 | 57 | | 0.941372 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028995
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= 0.573930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274244 7.462551
2 0.317381 8.636388
3 0.573924 15.617268
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.911341244512485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3345 %
Double Excitation Contribution (+/-): 0.1672 % / 0.4982 %
||T1||/||T2|| : 12.2177
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 | | 0.674772 |
| 7 3 | 1 1 | 101 | | 0.674772 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003810 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003810 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005937 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008318 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005281 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004093 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004580 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003496 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003457 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011080 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003604 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006074 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003399 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003496 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004093 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004580 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003457 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003604 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006074 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003399 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003810 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003275 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008318 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009231 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003636 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005281 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005349 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011080 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005937 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006434 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005623 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003395 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004220 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009633 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005015 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004353 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009633 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005015 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004353 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003326 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003326 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007968 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004141 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005360 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004251 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004135 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003684 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003981 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004528 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007968 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003547 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004141 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008510 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004171 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004569 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004215 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011392 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004548 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010108 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003298 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006611 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006595 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003735 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010108 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003298 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006611 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004235 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004220 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009633 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005015 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004353 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009633 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005015 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004353 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003326 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003326 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005360 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004251 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004135 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003684 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003981 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007968 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004141 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003962 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004528 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007968 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003547 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004141 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010108 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003298 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006611 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004569 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006595 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003735 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008510 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004171 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004215 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011392 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004548 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010108 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003298 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006611 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004235 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003496 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003496 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009231 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003636 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005349 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006434 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005623 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003810 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003395 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.199333
Printed all double excitations greater than 0.003263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2932 %
Double Excitation Contribution (+/-): 0.1194 % / 0.5874 %
||T1||/||T2|| : 11.8526
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 | | -0.680064 |
| 7 3 | 1 1 | 101 | | 0.680064 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003893 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003893 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005705 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012029 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005115 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006959 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005016 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008900 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003511 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004270 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004933 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004173 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003796 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004176 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004196 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003385 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.011013 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003667 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005725 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003419 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005016 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004270 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004196 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003385 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003667 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005725 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003419 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004933 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003796 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004176 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005878 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003966 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012029 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005161 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005115 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006959 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011013 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005705 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008900 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003511 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004173 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004307 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009780 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005265 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004380 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004366 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003500 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.005001 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004382 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004296 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003801 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003876 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004526 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004430 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007821 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003584 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004116 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008879 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004227 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004583 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005464 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003392 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004593 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011742 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004575 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009971 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006548 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004238 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004307 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004366 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003500 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009780 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005265 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004380 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005001 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004382 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004296 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003801 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003876 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004526 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004430 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007821 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003584 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004116 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004583 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005464 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003392 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008879 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004227 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004593 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011742 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004575 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009971 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006548 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004238 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004538 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005308 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003649 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004783 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005439 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005678 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004173 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006106 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004204 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004538 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005308 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003649 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004783 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005878 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005439 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003966 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005161 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005678 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004173 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006106 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8983 %
Double Excitation Contribution (+/-): 0.4146 % / 1.6872 %
||T1||/||T2|| : 6.8249
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 | | -0.213951 |
| 5 1 | 1 3 | 57 | | 0.941372 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.046502 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.046502 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.029910 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.029910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197887
Printed all double excitations greater than 0.028995
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= 0.317381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274970 7.482321
2 0.318447 8.665382
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= 0.318447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274968 7.482261
2 0.318443 8.665287
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.166821874513388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3395 %
Double Excitation Contribution (+/-): 0.1663 % / 0.4941 %
||T1||/||T2|| : 12.2642
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 | | 0.674648 |
| 7 3 | 1 1 | 101 | | 0.674648 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003798 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003534 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003798 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003534 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005896 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008209 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005239 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004050 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004554 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003487 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003381 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010966 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003560 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006014 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003384 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003487 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004050 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004554 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003381 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003560 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006014 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003384 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003795 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003260 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008209 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009223 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003662 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005239 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005366 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010966 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005896 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006381 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005598 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003383 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009595 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005009 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004348 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009595 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005009 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004348 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003319 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003319 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007918 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004224 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004122 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003680 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003971 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003926 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004477 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007918 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003537 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008426 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004139 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004563 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004156 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011320 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004524 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010070 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003291 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006604 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006572 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003731 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010070 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003291 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006604 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004224 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009595 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005009 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004348 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009595 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005009 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004348 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003319 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003319 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004224 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004122 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003680 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003971 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007918 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003926 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004477 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007918 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003537 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010070 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003291 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006604 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004563 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006572 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003731 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008426 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004139 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004156 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011320 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004524 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010070 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003291 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006604 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004224 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003487 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003487 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009223 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003662 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005366 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006381 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005598 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003795 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003383 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003251
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2977 %
Double Excitation Contribution (+/-): 0.1183 % / 0.5840 %
||T1||/||T2|| : 11.8906
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 | | -0.679975 |
| 7 3 | 1 1 | 101 | | 0.679975 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003886 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003454 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003886 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003454 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005662 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.012060 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005177 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.007002 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004971 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008843 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003521 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007129 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004239 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004917 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004164 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003778 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004161 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | -0.004135 |
| 1 2 5 2 | 3 2 2 1 | 146 83 | (-) 14086 | -0.003366 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010894 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.003620 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.005669 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | -0.003407 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004971 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004239 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | 0.004135 |
| 6 3 2 3 | 14 3 1 1 | 98 99 | (-) 16758 | 0.003366 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003620 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005669 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003407 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004917 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003778 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004161 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005770 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003936 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.012060 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005109 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.005177 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.007002 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010894 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005662 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008843 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003521 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007129 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004164 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004305 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009739 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.005259 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004374 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.004355 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003499 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004974 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004356 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004284 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | -0.003798 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.003868 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004492 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004388 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.007769 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003577 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.004115 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008805 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004200 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004578 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005450 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003391 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004529 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011675 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | 0.004552 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009926 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.006539 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004223 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004305 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.004355 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003499 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009739 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005259 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004374 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004974 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004356 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004284 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003798 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003868 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004492 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004388 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007769 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003577 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004578 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005450 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003391 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008805 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004200 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004529 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011675 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004552 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009926 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006539 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004223 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004520 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005287 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | -0.003645 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | -0.004751 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005393 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005674 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004152 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006080 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004520 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005287 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | 0.003645 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | 0.004751 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005770 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005393 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003936 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.005109 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005674 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004152 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006080 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003352
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275084 7.485418
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275084 7.485412
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.210181469197522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3404 %
Double Excitation Contribution (+/-): 0.1661 % / 0.4935 %
||T1||/||T2|| : 12.2719
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 | | 0.674643 |
| 7 3 | 1 1 | 101 | | 0.674643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003797 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003532 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003797 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003532 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005890 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008192 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005231 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.004047 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004548 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003485 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.003373 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010948 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003554 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.006005 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003382 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003485 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004047 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004548 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.003373 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003554 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.006005 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003382 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003790 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | 0.003256 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008192 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009220 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003665 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005231 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005369 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010948 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005890 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | -0.006368 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005592 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003380 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004217 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009588 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.005008 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004347 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009588 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.005008 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004347 |
| 6 2 1 1 | 14 3 1 2 | 14 18 | (-) 30342 | 0.003317 |
| 6 2 1 1 | 7 3 3 2 | 39 18 | (-) 30367 | 0.003317 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007912 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004140 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005321 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.004220 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004120 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003679 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003969 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003922 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004471 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007912 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003536 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004140 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008417 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004136 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004562 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | -0.004148 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.011313 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004521 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010064 |
| 2 1 5 2 | 11 6 2 1 | 110 51 | (-) 34200 | -0.003289 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006603 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006566 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003730 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010064 |
| 5 4 2 3 | 12 4 1 1 | 60 76 | (-) 37000 | -0.003289 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006603 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004222 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004217 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009588 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.005008 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004347 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009588 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.005008 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004347 |
| 7 3 1 1 | 12 3 1 2 | 12 18 | (-) 43108 | 0.003317 |
| 7 3 1 1 | 6 3 2 2 | 22 18 | (-) 43118 | -0.003317 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005321 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004220 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004120 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003679 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003969 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007912 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004140 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003922 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004471 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007912 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003536 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004140 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010064 |
| 7 4 1 2 | 2 4 1 1 | 2 49 | (-) 46632 | -0.003289 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006603 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004562 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006566 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003730 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008417 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004136 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004148 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.011313 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004521 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010064 |
| 3 1 5 3 | 10 6 1 1 | 94 59 | (-) 47864 | 0.003289 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006603 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004222 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003485 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003485 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009220 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003665 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005369 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | 0.006368 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005592 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003790 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003380 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | -0.003256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
*******************************************************************************
--------------------------
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= 0.757449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3375043719 9.1839611371
2 0.6475216236 17.6199596846
3 0.7504010658 20.4194517143
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.147760937194846
@@ 6 2 -108.837743685503511
@@ 6 3 -108.734864243279972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3767 %
Double Excitation Contribution : 7.6233 %
||T1||/||T2|| : 3.4810
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 | | 0.936294 |
| 6 1 | 2 3 | 34 | | -0.199956 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101511 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159401 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1728 %
Double Excitation Contribution : 5.8272 %
||T1||/||T2|| : 4.0201
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 | | 0.960153 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058640 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055229 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062603 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056994 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065466 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194085
Printed all double excitations greater than 0.048279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0380 %
Double Excitation Contribution : 12.9620 %
||T1||/||T2|| : 2.5913
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 | | 0.825560 |
| 6 1 | 2 3 | 34 | | 0.408124 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130413 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110249 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126558 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101216 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186588
Printed all double excitations greater than 0.072005
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= 0.750401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337523 9.184457
2 0.647572 17.621340
3 0.750429 20.420223
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.734835890048174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3817 %
Double Excitation Contribution : 7.6183 %
||T1||/||T2|| : 3.4823
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 | | 0.936320 |
| 6 1 | 2 3 | 34 | | -0.199961 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101468 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.159337 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1763 %
Double Excitation Contribution : 5.8237 %
||T1||/||T2|| : 4.0213
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 | | 0.960170 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058627 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.055199 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062571 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056960 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065444 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0621 %
Double Excitation Contribution : 12.9379 %
||T1||/||T2|| : 2.5941
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 | | 0.825711 |
| 6 1 | 2 3 | 34 | | 0.408132 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.130294 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.110157 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126295 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | 40358 | 0.101081 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.073011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186614
Printed all double excitations greater than 0.071939
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= 0.647572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337772 9.191252
2 0.648267 17.640245
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= 0.648267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337771 9.191216
2 0.648263 17.640141
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.837002044365519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4557 %
Double Excitation Contribution : 7.5443 %
||T1||/||T2|| : 3.5007
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 | | 0.936707 |
| 6 1 | 2 3 | 34 | | -0.200011 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100765 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.158372 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.058773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2321 %
Double Excitation Contribution : 5.7679 %
||T1||/||T2|| : 4.0420
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 | | 0.960436 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.058359 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054551 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.062133 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.056504 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065156 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.051220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048033
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338491 9.210803
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338490 9.210769
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.146775748703789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6426 %
Double Excitation Contribution : 7.3574 %
||T1||/||T2|| : 3.5485
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 | | 0.937679 |
| 6 1 | 2 3 | 34 | | -0.200151 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099025 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155926 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.057839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192502
Printed all double excitations greater than 0.054249
*******************************************************************************
--------------------------
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= 0.742040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896654370 7.8821974991
2 0.6381370237 17.3645917317
3 0.7330275710 19.9466948714
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.195599872103443
@@ 6 2 -108.847128285381672
@@ 6 3 -108.752237738110040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3798 %
Double Excitation Contribution (+/-): 0.3072 % / 1.3131 %
||T1||/||T2|| : 7.7923
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 | | 0.961108 |
| 6 1 | 2 3 | 34 | | -0.230627 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057866 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032832 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031656 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2616 %
Double Excitation Contribution (+/-): 0.3603 % / 1.3781 %
||T1||/||T2|| : 7.5182
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 | | 0.969688 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031173 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028485 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1487 %
Double Excitation Contribution (+/-): 0.4931 % / 5.3582 %
||T1||/||T2|| : 4.0113
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 | | 0.801392 |
| 6 1 | 2 3 | 34 | | 0.508877 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056945 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053185 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102656 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082426 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061545 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.081498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048379
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= 0.733028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289675 7.882465
2 0.638173 17.365579
3 0.733076 19.948011
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.752189386893235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.3071 % / 1.3129 %
||T1||/||T2|| : 7.7927
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 | | 0.961108 |
| 6 1 | 2 3 | 34 | | -0.230632 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057863 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032833 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031652 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2618 %
Double Excitation Contribution (+/-): 0.3603 % / 1.3779 %
||T1||/||T2|| : 7.5186
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 | | 0.969682 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.030008 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.031172 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028484 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026486 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1863 %
Double Excitation Contribution (+/-): 0.4882 % / 5.3255 %
||T1||/||T2|| : 4.0250
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 | | 0.801487 |
| 6 1 | 2 3 | 34 | | 0.509082 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | (-) 11231 | 0.056900 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.053046 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.102004 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | 0.082352 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | 0.061471 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.080902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194099
Printed all double excitations greater than 0.048223
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= 0.638173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289942 7.889727
2 0.638802 17.382697
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= 0.638802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289942 7.889716
2 0.638800 17.382634
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.846465236382684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3927 %
Double Excitation Contribution (+/-): 0.3049 % / 1.3024 %
||T1||/||T2|| : 7.8241
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 | | 0.961177 |
| 6 1 | 2 3 | 34 | | -0.230634 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057524 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032696 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031452 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2809 %
Double Excitation Contribution (+/-): 0.3567 % / 1.3624 %
||T1||/||T2|| : 7.5611
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 | | 0.969683 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029682 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030924 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.028253 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.026308 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.026611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026223
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290796 7.912958
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290795 7.912944
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.194469958947835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4298 %
Double Excitation Contribution (+/-): 0.2985 % / 1.2717 %
||T1||/||T2|| : 7.9175
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 | | 0.961378 |
| 6 1 | 2 3 | 34 | | -0.230637 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056539 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032311 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.030890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025061
*******************************************************************************
--------------------------
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= 0.757449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3375043719 9.1839611371
2 0.6475216236 17.6199596846
3 0.7504010658 20.4194517143
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.147760937194860
@@ 7 2 -108.837743685503526
@@ 7 3 -108.734864243279503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3767 %
Double Excitation Contribution : 7.6233 %
||T1||/||T2|| : 3.4810
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 | | 0.936294 |
| 7 1 | 2 3 | 34 | | -0.199956 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159401 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101511 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192226
Printed all double excitations greater than 0.055221
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1728 %
Double Excitation Contribution : 5.8272 %
||T1||/||T2|| : 4.0201
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 | | 0.960153 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049294 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058640 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055229 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065466 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051579 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056994 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194085
Printed all double excitations greater than 0.048279
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0380 %
Double Excitation Contribution : 12.9620 %
||T1||/||T2|| : 2.5913
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 | | 0.825560 |
| 7 1 | 2 3 | 34 | | 0.408124 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110249 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126558 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130413 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101216 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186588
Printed all double excitations greater than 0.072005
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= 0.750401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337523 9.184457
2 0.647572 17.621340
3 0.750429 20.420223
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.734835890047705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3817 %
Double Excitation Contribution : 7.6183 %
||T1||/||T2|| : 3.4823
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 | | 0.936320 |
| 7 1 | 2 3 | 34 | | -0.199961 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.159337 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101468 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.192231
Printed all double excitations greater than 0.055203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1763 %
Double Excitation Contribution : 5.8237 %
||T1||/||T2|| : 4.0213
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 | | 0.960170 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.049265 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058627 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.055199 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065444 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051554 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056960 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048265
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0621 %
Double Excitation Contribution : 12.9379 %
||T1||/||T2|| : 2.5941
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 | | 0.825711 |
| 7 1 | 2 3 | 34 | | 0.408132 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.110157 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126295 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.130294 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | 21305 | 0.101081 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.073011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.186614
Printed all double excitations greater than 0.071939
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= 0.647572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337772 9.191252
2 0.648267 17.640245
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= 0.648267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.337771 9.191216
2 0.648263 17.640141
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.837002044365533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4557 %
Double Excitation Contribution : 7.5443 %
||T1||/||T2|| : 3.5007
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 | | 0.936707 |
| 7 1 | 2 3 | 34 | | -0.200011 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.158372 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100765 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.058773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.192308
Printed all double excitations greater than 0.054934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2321 %
Double Excitation Contribution : 5.7679 %
||T1||/||T2|| : 4.0420
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 | | 0.960436 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048684 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.058359 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054551 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065156 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.051220 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.056504 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048033
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.337771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338491 9.210803
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338490 9.210769
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.146775748703803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6426 %
Double Excitation Contribution : 7.3574 %
||T1||/||T2|| : 3.5485
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 | | 0.937679 |
| 7 1 | 2 3 | 34 | | -0.200151 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155926 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099025 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.057839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.192502
Printed all double excitations greater than 0.054249
*******************************************************************************
--------------------------
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= 0.742040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2896654370 7.8821974991
2 0.6381370237 17.3645917317
3 0.7330275710 19.9466948714
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.195599872103458
@@ 7 2 -108.847128285381700
@@ 7 3 -108.752237738109699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3798 %
Double Excitation Contribution (+/-): 0.3072 % / 1.3131 %
||T1||/||T2|| : 7.7923
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 | | 0.961108 |
| 7 1 | 2 3 | 34 | | -0.230627 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032832 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031656 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057866 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2616 %
Double Excitation Contribution (+/-): 0.3603 % / 1.3781 %
||T1||/||T2|| : 7.5182
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 | | 0.969688 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028485 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1487 %
Double Excitation Contribution (+/-): 0.4931 % / 5.3582 %
||T1||/||T2|| : 4.0113
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 | | 0.801392 |
| 7 1 | 2 3 | 34 | | 0.508877 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102656 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053185 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056945 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061545 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082426 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.081498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048379
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= 0.733028
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289675 7.882465
2 0.638173 17.365579
3 0.733076 19.948011
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.752189386892880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.3071 % / 1.3129 %
||T1||/||T2|| : 7.7927
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 | | 0.961108 |
| 7 1 | 2 3 | 34 | | -0.230632 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032833 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031652 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057863 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2618 %
Double Excitation Contribution (+/-): 0.3603 % / 1.3779 %
||T1||/||T2|| : 7.5186
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 | | 0.969682 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.030008 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026486 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026850 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028484 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.031172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026368
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1863 %
Double Excitation Contribution (+/-): 0.4882 % / 5.3255 %
||T1||/||T2|| : 4.0250
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 | | 0.801487 |
| 7 1 | 2 3 | 34 | | 0.509082 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.102004 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.053046 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | (-) 9439 | 0.056900 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | 0.061471 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | 0.082352 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.080902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194099
Printed all double excitations greater than 0.048223
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= 0.638173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289942 7.889727
2 0.638802 17.382697
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= 0.638802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289942 7.889716
2 0.638800 17.382634
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.846465236382699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3927 %
Double Excitation Contribution (+/-): 0.3049 % / 1.3024 %
||T1||/||T2|| : 7.8241
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 | | 0.961177 |
| 7 1 | 2 3 | 34 | | -0.230634 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032696 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031452 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057524 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2809 %
Double Excitation Contribution (+/-): 0.3567 % / 1.3624 %
||T1||/||T2|| : 7.5611
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 | | 0.969683 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029682 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.026308 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.026611 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.028253 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026223
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289942
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290796 7.912958
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290795 7.912944
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.194469958947849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4298 %
Double Excitation Contribution (+/-): 0.2985 % / 1.2717 %
||T1||/||T2|| : 7.9175
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 | | 0.961378 |
| 7 1 | 2 3 | 34 | | -0.230637 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032311 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.030890 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025061
*******************************************************************************
--------------------------
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= 0.827531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3529017207 9.6029443113
2 0.3679313913 10.0119224522
3 0.8134107657 22.1340328657
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.132363588389154
@@ 8 2 -109.117333917802782
@@ 8 3 -108.671854543436993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2737 %
Double Excitation Contribution : 2.7263 %
||T1||/||T2|| : 5.9733
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 | | 0.678162 |
| 7 2 | 1 1 | 25 | | -0.678162 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011415 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008207 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008472 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007279 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010407 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009749 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016931 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012345 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010795 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007362 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009741 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019778 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012022 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009981 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012148 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010407 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009749 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009741 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019778 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012022 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009981 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016931 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012345 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010795 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007362 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012148 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008472 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007280 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011415 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008207 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019221 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019221 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009616 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009040 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007590 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015940 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015940 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020485 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020485 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013251 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013251 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009113 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019221 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019221 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015940 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009616 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009040 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007590 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015940 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020485 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013251 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020485 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013251 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009113 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010407 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009557 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006796 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010890 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008894 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013833 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009758 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009749 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006955 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008850 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010685 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012148 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011578 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007295 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009307 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016990 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009415 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006989 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008550 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010407 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009307 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016990 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009415 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009758 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009749 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006955 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010685 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012148 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009557 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006796 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011578 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006989 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013833 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008850 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008550 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010890 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008894 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.006605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8261 %
Double Excitation Contribution : 4.1739 %
||T1||/||T2|| : 4.7915
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 | | 0.676098 |
| 7 2 | 1 1 | 25 | | 0.676098 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.070019 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043971 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.070019 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195782
Printed all double excitations greater than 0.040860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2643 %
Double Excitation Contribution : 9.7357 %
||T1||/||T2|| : 3.0449
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 | | 0.653063 |
| 7 2 | 2 1 | 26 | | 0.652992 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.071016 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.071011 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085692 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.067126 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068393 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068399 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.067135 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.190015
Printed all double excitations greater than 0.062404
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= 0.813411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353003 9.605697
2 0.368048 10.015088
3 0.813520 22.137010
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= 0.813520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.353002 9.605677
2 0.368047 10.015065
3 0.813519 22.136990
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.671745874082859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6057 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2742 %
Double Excitation Contribution : 2.7258 %
||T1||/||T2|| : 5.9739
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 | | 0.678161 |
| 7 2 | 1 1 | 25 | | -0.678161 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007635 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007635 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011412 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008206 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008470 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007282 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008251 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010406 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007294 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009745 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016930 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012351 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010799 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011079 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007367 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009742 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019782 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012024 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011079 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009984 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012146 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008451 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010406 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007294 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009745 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009742 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019782 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012024 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011079 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009984 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016930 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012351 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010799 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011079 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007367 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012146 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008451 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008470 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007282 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008251 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011412 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008206 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008545 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019217 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010338 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008496 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019217 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010338 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008496 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009613 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.009037 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008892 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007771 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007588 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015935 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015935 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010855 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006743 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010855 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006743 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020482 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020482 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013250 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013250 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009110 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008545 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019217 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010338 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008496 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019217 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010338 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008496 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015935 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009613 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.009037 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008892 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007771 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007588 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015935 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020482 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010855 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006743 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010855 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006743 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013250 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020482 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013250 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009110 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010406 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007294 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009564 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011079 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006803 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010884 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008892 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013826 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009748 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009745 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006953 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010678 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012146 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008451 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011568 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007294 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.009289 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.016995 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011079 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009420 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006987 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008545 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010406 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007294 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.009289 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.016995 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011079 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009420 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009748 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009745 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006953 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010678 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012146 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009564 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011079 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006803 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008451 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011568 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006987 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013826 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008545 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010885 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008892 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197255
Printed all double excitations greater than 0.006604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8293 %
Double Excitation Contribution : 4.1707 %
||T1||/||T2|| : 4.7934
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 | | 0.676103 |
| 7 2 | 1 1 | 25 | | 0.676103 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.069936 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043944 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.069936 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2870 %
Double Excitation Contribution : 9.7130 %
||T1||/||T2|| : 3.0488
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 | | 0.653141 |
| 7 2 | 2 1 | 26 | | 0.653073 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.070962 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.070956 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.085554 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.066962 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.068323 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.068330 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.066969 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.085561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.190039
Printed all double excitations greater than 0.062331
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= 0.368047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355664 9.678101
2 0.371055 10.096922
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= 0.371055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355649 9.677715
2 0.371039 10.096483
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.114226365715268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2893 %
Double Excitation Contribution : 2.7107 %
||T1||/||T2|| : 5.9910
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 | | 0.678030 |
| 7 2 | 1 1 | 25 | | -0.678030 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008229 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007316 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008260 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010352 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016989 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012515 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010945 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007482 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009802 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019843 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012128 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010071 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010352 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009802 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019843 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012128 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010071 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016989 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012515 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010945 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007482 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007316 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008260 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008229 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019109 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019109 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009522 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008936 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008830 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007554 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015766 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008229 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015766 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008229 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010824 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010824 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020359 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020359 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019109 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019109 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015766 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008229 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009522 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008936 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008830 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007554 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015766 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008229 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020359 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010824 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010824 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020359 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010352 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009768 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006954 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010722 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008854 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013665 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009450 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008823 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010450 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011335 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008815 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017096 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009543 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006939 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008441 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010352 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008815 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017096 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009543 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009450 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010450 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009768 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006954 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011335 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006939 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013665 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008823 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008441 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010722 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008854 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.006586
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9270 %
Double Excitation Contribution : 4.0730 %
||T1||/||T2|| : 4.8530
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 | | 0.676272 |
| 7 2 | 1 1 | 25 | | 0.676272 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.067259 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043386 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.067259 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040364
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355724 9.679753
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.129540922798284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2897 %
Double Excitation Contribution : 2.7103 %
||T1||/||T2|| : 5.9913
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 | | 0.678029 |
| 7 2 | 1 1 | 25 | | -0.678029 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007618 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007618 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011395 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008228 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008452 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.007317 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008259 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010351 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | 0.007285 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.009641 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.016993 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.012514 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.010946 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011059 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007485 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.009805 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019842 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012129 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011059 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010074 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012074 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008430 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010351 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | -0.007285 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.009641 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.009805 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019842 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012129 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011059 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010074 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.016993 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.012514 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.010946 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011059 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007485 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012074 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008430 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008452 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.007317 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008259 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011395 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008228 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008543 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019106 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.010325 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.008484 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019106 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.010325 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.008484 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.009520 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008933 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | 0.008828 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | -0.007763 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.007553 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.015764 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.008230 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015764 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.008230 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010823 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006742 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010823 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006742 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020358 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020358 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013231 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.013231 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.009060 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008543 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019106 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.010325 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.008484 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019106 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | -0.010325 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.008484 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.015764 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.008230 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.009520 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008933 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | -0.008828 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | 0.007763 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.007553 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015764 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.008230 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020358 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010823 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006742 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010823 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006742 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013231 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020358 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.013231 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.009060 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010351 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.007285 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009767 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011059 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006959 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010717 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008853 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013659 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.009443 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.009641 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.006871 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008821 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010449 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012074 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | -0.008430 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.011329 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.007262 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.008806 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.017095 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011059 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.009547 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | 0.006937 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008437 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010351 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.007285 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.008806 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.017095 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011059 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.009547 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.009443 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.009641 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.006871 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010449 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012074 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009767 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011059 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006959 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | -0.008430 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.011329 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | -0.006937 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013659 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008821 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008437 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010717 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008853 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.007262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197271
Printed all double excitations greater than 0.006585
*******************************************************************************
--------------------------
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= 0.820262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3161416467 8.6026518122
2 0.3454090876 9.3990593912
3 0.7566258596 20.5888369680
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.169123662456968
@@ 8 2 -109.139856221563903
@@ 8 3 -108.728639449553611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2885 %
Double Excitation Contribution (+/-): 0.1206 % / 0.5909 %
||T1||/||T2|| : 11.8127
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 | | 0.680170 |
| 7 2 | 1 1 | 25 | | 0.680170 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003900 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003900 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005609 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004367 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004698 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005897 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004341 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008951 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007637 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006450 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004279 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005998 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008951 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003999 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007637 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005216 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006450 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004279 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004698 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005897 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004341 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005609 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004367 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009822 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005270 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004386 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004377 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003502 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005027 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004409 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004308 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003885 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007879 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004573 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004476 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003591 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008961 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004256 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004587 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005476 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004661 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011810 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004596 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004194 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010018 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006557 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004251 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004377 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003502 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009822 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005270 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004386 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007879 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005027 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004409 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004308 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003885 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004573 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004476 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003591 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010018 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004587 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005476 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006557 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008961 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004256 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004661 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011810 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004596 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004194 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004251 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004557 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005330 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004383 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005683 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006588 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004268 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004817 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003406 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004238 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005066 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006132 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004210 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003725 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005793 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003618 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007682 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006052 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003433 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004305 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004557 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005330 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007682 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006052 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004268 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004817 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003406 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005066 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006132 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005998 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003999 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004383 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005216 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005683 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004210 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003725 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005793 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003433 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006588 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004238 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004305 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199287
Printed all double excitations greater than 0.003374
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7693 %
Double Excitation Contribution (+/-): 0.1489 % / 1.0818 %
||T1||/||T2|| : 8.9585
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 | | 0.682817 |
| 7 2 | 1 1 | 25 | | -0.682817 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035948 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022329 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035948 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198765
Printed all double excitations greater than 0.022187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8363 %
Double Excitation Contribution (+/-): 0.8236 % / 95.3401 %
||T1||/||T2|| : 0.1997
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 | | 0.116920 |
| 6 3 | 2 1 | 42 | | -0.041932 |
| 7 2 | 2 1 | 26 | | -0.041955 |
| 8 1 | 1 3 | 17 | | -0.133492 |
| 8 1 | 2 3 | 18 | | -0.046762 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.653222 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.653225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.039173
Printed all double excitations greater than 0.196126
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= 0.756626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316487 8.612036
2 0.345885 9.412014
3 0.758586 20.642178
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= 0.758586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316477 8.611786
2 0.345874 9.411700
3 0.758530 20.640660
Converged root to diff. 0.000056 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.726734988935505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2898 %
Double Excitation Contribution (+/-): 0.1203 % / 0.5899 %
||T1||/||T2|| : 11.8235
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 | | 0.680139 |
| 7 2 | 1 1 | 25 | | 0.680139 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003899 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003899 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005601 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004366 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003453 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003453 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004702 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005907 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004346 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008939 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007640 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006453 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004284 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005964 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008939 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003990 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007640 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005200 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006453 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004284 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004702 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005907 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004346 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005601 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004366 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004308 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009810 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005269 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004384 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004374 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003501 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.005019 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004402 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004305 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003804 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003883 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007863 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004118 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004564 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004462 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003589 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008938 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004248 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004586 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005473 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003393 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004642 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011791 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004590 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004189 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010005 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006555 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004248 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004308 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004374 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003501 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009810 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005269 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004384 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007863 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004118 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.005019 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004402 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004305 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003804 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003883 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004564 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004462 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003589 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010005 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004586 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005473 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003393 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006555 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008938 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004248 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004642 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011791 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004590 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004189 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004248 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004552 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005324 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003652 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004392 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005682 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006570 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004250 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004808 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003400 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004234 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.005052 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006125 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004208 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003711 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005776 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003613 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007641 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006059 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003429 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004296 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004552 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005324 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003652 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007641 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006059 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004250 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004808 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003400 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.005052 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006125 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005964 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003990 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004392 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005200 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005682 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004208 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003711 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005776 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003429 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006570 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004234 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004296 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7751 %
Double Excitation Contribution (+/-): 0.1486 % / 1.0763 %
||T1||/||T2|| : 8.9799
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 | | 0.682806 |
| 7 2 | 1 1 | 25 | | -0.682806 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.035695 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.022273 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.035695 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.022273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9054 %
Double Excitation Contribution (+/-): 0.8194 % / 95.2752 %
||T1||/||T2|| : 0.2016
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 | | 0.118124 |
| 6 3 | 2 1 | 42 | | -0.043195 |
| 7 2 | 2 1 | 26 | | -0.043196 |
| 8 1 | 1 3 | 17 | | -0.134127 |
| 8 1 | 2 3 | 18 | | -0.046811 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.652927 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.652927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.039524
Printed all double excitations greater than 0.196056
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= 0.345874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318342 8.662535
2 0.348440 9.481532
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= 0.348440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318334 8.662300
2 0.348429 9.481240
Converged root to diff. 0.000011 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.136836145116249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2973 %
Double Excitation Contribution (+/-): 0.1184 % / 0.5843 %
||T1||/||T2|| : 11.8871
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 | | 0.679981 |
| 7 2 | 1 1 | 25 | | 0.679981 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8067 %
Double Excitation Contribution (+/-): 0.1463 % / 1.0470 %
||T1||/||T2|| : 9.0996
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 | | 0.682751 |
| 7 2 | 1 1 | 25 | | -0.682751 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.034366 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.021999 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.034366 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.021999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198803
Printed all double excitations greater than 0.021848
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318434 8.665031
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318434 8.665022
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.166831600819194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2973 %
Double Excitation Contribution (+/-): 0.1184 % / 0.5843 %
||T1||/||T2|| : 11.8871
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 | | 0.679981 |
| 7 2 | 1 1 | 25 | | 0.679981 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003886 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003886 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005562 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004356 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | -0.003454 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003454 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004725 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005952 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004374 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008879 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007645 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006462 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004305 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008879 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003939 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007645 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.005115 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006462 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004305 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.004725 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005952 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004374 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | -0.005562 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004356 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004305 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009743 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005260 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004375 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004356 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003499 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004977 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.004358 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004286 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003798 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003869 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007773 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004115 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.004496 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004391 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003577 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008811 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.004202 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004579 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | -0.005452 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | -0.003391 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.004536 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.011682 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004555 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004155 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009930 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006540 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004225 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004305 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004356 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003499 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009743 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.005260 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004375 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007773 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004115 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004977 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.004358 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004286 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003798 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003869 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.004496 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004391 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003577 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009930 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004579 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | 0.005452 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | 0.003391 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006540 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008811 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.004202 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004536 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.011682 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004555 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004155 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004225 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004522 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005290 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003646 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004431 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005674 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.006481 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.004141 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004754 |
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.003368 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004209 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.004975 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006082 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004199 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003625 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005673 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003593 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.007424 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006084 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | 0.003407 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.004242 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004522 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005290 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003646 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.007424 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006084 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.004141 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004754 |
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | 0.003368 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.004975 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006082 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003939 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004431 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.005115 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005674 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004199 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003625 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005673 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | 0.003407 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006481 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004209 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.004242 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.003353
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9881250998
Total MP2 energy: -109.4672371625
Total CC2 energy: -109.4752179579
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5806921 | 15.80143 | 127447.174 | 94.37 |
| ^1Ag | 2 | 0.6802093 | 18.50944 | 149288.687 | 95.80 |
| ^1Ag | 3 | 0.6934130 | 18.86873 | 152186.564 | 97.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5442419 | 14.80957 | 119447.281 | 98.30 |
| ^3Ag | 2 | 0.6632511 | 18.04798 | 145566.785 | 98.68 |
| ^3Ag | 3 | 0.6744118 | 18.35168 | 148016.269 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 |
| ^1B3u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 |
| ^1B3u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 |
| ^3B3u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 |
| ^3B3u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.5113721 | 13.91514 | 112233.197 | 92.41 |
| ^1B2u | 2 | 0.6269450 | 17.06004 | 137598.512 | 96.25 |
| ^1B2u | 3 | 0.6363529 | 17.31604 | 139663.327 | 95.24 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4194032 | 11.41254 | 92048.370 | 98.40 |
| ^3B2u | 2 | 0.6053279 | 16.47181 | 132854.110 | 98.80 |
| ^3B2u | 3 | 0.6357202 | 17.29883 | 139524.458 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6934133 | 18.86874 | 152186.629 | 96.69 |
| ^1B1g | 2 | 0.6984900 | 19.00688 | 153300.833 | 96.89 |
| ^1B1g | 3 | 0.9683821 | 26.35102 | 212535.301 | 94.82 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6864760 | 18.67996 | 150664.061 | 99.07 |
| ^3B1g | 2 | 0.6989941 | 19.02060 | 153411.466 | 98.97 |
| ^3B1g | 3 | 0.9626575 | 26.19524 | 211278.890 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3929117 | 10.69167 | 86234.140 | 97.69 |
| ^1B1u | 2 | 0.5649069 | 15.37190 | 123982.743 | 96.94 |
| ^1B1u | 3 | 0.5934854 | 16.14956 | 130254.999 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2946223 | 8.01708 | 64662.131 | 99.49 |
| ^3B1u | 2 | 0.3353840 | 9.12626 | 73608.270 | 99.46 |
| ^3B1u | 3 | 0.5738712 | 15.61583 | 125950.175 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 |
| ^1B2g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 |
| ^1B2g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 |
| ^3B2g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 |
| ^3B2g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3422054 | 9.31188 | 75105.394 | 95.18 |
| ^1B3g | 2 | 0.6703241 | 18.24045 | 147119.132 | 96.42 |
| ^1B3g | 3 | 0.7548304 | 20.53998 | 165666.132 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2967945 | 8.07619 | 65138.855 | 98.78 |
| ^3B3g | 2 | 0.6595351 | 17.94686 | 144751.232 | 98.85 |
| ^3B3g | 3 | 0.7466896 | 20.31846 | 163879.421 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3724898 | 10.13596 | 81752.067 | 98.04 |
| ^1Au | 2 | 0.3929116 | 10.69167 | 86234.139 | 97.69 |
| ^1Au | 3 | 0.8413506 | 22.89431 | 184655.113 | 96.05 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3353836 | 9.12625 | 73608.193 | 99.46 |
| ^3Au | 2 | 0.3715671 | 10.11086 | 81549.555 | 99.29 |
| ^3Au | 3 | 0.8336426 | 22.68457 | 182963.400 | 98.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8945259008
2 ^1Ag -108.7950086460
3 ^1Ag -108.7818049444
1 ^3Ag -108.9309760975
2 ^3Ag -108.8119668798
3 ^3Ag -108.8008062058
1 ^1B3u -108.9638458803
2 ^1B3u -108.8482730013
3 ^1B3u -108.8388650097
1 ^3B3u -109.0558147201
2 ^3B3u -108.8698900853
3 ^3B3u -108.8394977439
1 ^1B2u -108.9638458803
2 ^1B2u -108.8482730013
3 ^1B2u -108.8388650097
1 ^3B2u -109.0558147201
2 ^3B2u -108.8698900853
3 ^3B2u -108.8394977439
1 ^1B1g -108.7818046469
2 ^1B1g -108.7767279597
3 ^1B1g -108.5068358657
1 ^3B1g -108.7887419783
2 ^3B1g -108.7762238814
3 ^3B1g -108.5125604938
1 ^1B1u -109.0823063020
2 ^1B1u -108.9103110110
3 ^1B1u -108.8817325097
1 ^3B1u -109.1805956086
2 ^3B1u -109.1398339999
3 ^3B1u -108.9013467322
1 ^1B2g -109.1330126019
2 ^1B2g -108.8048938634
3 ^1B2g -108.7203875143
1 ^3B2g -109.1784234933
2 ^3B2g -108.8156828110
3 ^3B2g -108.7285283677
1 ^1B3g -109.1330126019
2 ^1B3g -108.8048938634
3 ^1B3g -108.7203875143
1 ^3B3g -109.1784234933
2 ^3B3g -108.8156828110
3 ^3B3g -108.7285283677
1 ^1Au -109.1027281310
2 ^1Au -109.0823063085
3 ^1Au -108.6338673503
1 ^3Au -109.1398343514
2 ^3Au -109.1036508417
3 ^3Au -108.6415753590
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4752179579
Total CCSD energy: -109.4622035454
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5888907 | 16.02453 | 129246.576 | 93.87 |
| ^1Ag | 2 | 0.6762967 | 18.40297 | 148429.966 | 92.52 |
| ^1Ag | 3 | 0.6776351 | 18.43939 | 148723.714 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5499944 | 14.96611 | 120709.818 | 98.47 |
| ^3Ag | 2 | 0.6597093 | 17.95160 | 144789.462 | 98.77 |
| ^3Ag | 3 | 0.6682278 | 18.18340 | 146659.055 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 |
| ^1B3u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 |
| ^1B3u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 |
| ^3B3u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 |
| ^3B3u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4993042 | 13.58676 | 109584.609 | 86.21 |
| ^1B2u | 2 | 0.6189275 | 16.84187 | 135838.881 | 96.03 |
| ^1B2u | 3 | 0.6404074 | 17.42637 | 140553.177 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4140493 | 11.26686 | 90873.326 | 98.03 |
| ^3B2u | 2 | 0.5989327 | 16.29779 | 131450.535 | 98.90 |
| ^3B2u | 3 | 0.6342465 | 17.25873 | 139201.026 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6776348 | 18.43938 | 148723.656 | 94.17 |
| ^1B1g | 2 | 0.6841513 | 18.61670 | 150153.860 | 95.21 |
| ^1B1g | 3 | 0.8146881 | 22.16879 | 178803.364 | 3.26 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6724926 | 18.29945 | 147595.062 | 98.56 |
| ^3B1g | 2 | 0.6834929 | 18.59879 | 150009.349 | 98.32 |
| ^3B1g | 3 | 0.7537700 | 20.51113 | 165433.400 | 2.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3761122 | 10.23453 | 82547.089 | 96.43 |
| ^1B1u | 2 | 0.5631925 | 15.32525 | 123606.476 | 96.03 |
| ^1B1u | 3 | 0.6059123 | 16.48771 | 132982.388 | 94.29 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2738281 | 7.45124 | 60098.323 | 99.41 |
| ^3B1u | 2 | 0.3193637 | 8.69033 | 70092.231 | 99.36 |
| ^3B1u | 3 | 0.5804151 | 15.79390 | 127386.386 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 |
| ^1B2g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 |
| ^1B2g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 |
| ^3B2g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 |
| ^3B2g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3411244 | 9.28247 | 74868.158 | 94.24 |
| ^1B3g | 2 | 0.6610232 | 17.98735 | 145077.811 | 95.58 |
| ^1B3g | 3 | 0.7574487 | 20.61123 | 166240.778 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2928066 | 7.96767 | 64263.614 | 98.73 |
| ^3B3g | 2 | 0.6505362 | 17.70199 | 142776.201 | 98.72 |
| ^3B3g | 3 | 0.7420401 | 20.19194 | 162858.967 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3593228 | 9.77767 | 78862.249 | 97.45 |
| ^1Au | 2 | 0.3761125 | 10.23454 | 82547.147 | 96.43 |
| ^1Au | 3 | 0.8275313 | 22.51827 | 181622.127 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3193635 | 8.69032 | 70092.187 | 99.36 |
| ^3Au | 2 | 0.3533420 | 9.61492 | 77549.604 | 98.99 |
| ^3Au | 3 | 0.8202617 | 22.32046 | 180026.630 | 98.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8733128111
2 ^1Ag -108.7859068519
3 ^1Ag -108.7845684364
1 ^3Ag -108.9122091425
2 ^3Ag -108.8024942080
3 ^3Ag -108.7939757171
1 ^1B3u -108.9628993238
2 ^1B3u -108.8432760591
3 ^1B3u -108.8217961455
1 ^3B3u -109.0481542008
2 ^3B3u -108.8632708318
3 ^3B3u -108.8279569954
1 ^1B2u -108.9628993238
2 ^1B2u -108.8432760591
3 ^1B2u -108.8217961455
1 ^3B2u -109.0481542008
2 ^3B2u -108.8632708318
3 ^3B2u -108.8279569954
1 ^1B1g -108.7845687041
2 ^1B1g -108.7780522138
3 ^1B1g -108.6475154688
1 ^3B1g -108.7897109536
2 ^3B1g -108.7787106529
3 ^3B1g -108.7084335079
1 ^1B1u -109.0860913323
2 ^1B1u -108.8990109972
3 ^1B1u -108.8562911975
1 ^3B1u -109.1883754365
2 ^3B1u -109.1428398416
3 ^3B1u -108.8817884584
1 ^1B2g -109.1210791159
2 ^1B2g -108.8011803933
3 ^1B2g -108.7047548233
1 ^3B2g -109.1693969734
2 ^3B2g -108.8116672996
3 ^3B2g -108.7201634870
1 ^1B3g -109.1210791159
2 ^1B3g -108.8011803933
3 ^1B3g -108.7047548232
1 ^3B3g -109.1693969734
2 ^3B3g -108.8116672996
3 ^3B3g -108.7201634870
1 ^1Au -109.1028806980
2 ^1Au -109.0860910644
3 ^1Au -108.6346722374
1 ^3Au -109.1428400412
2 ^3Au -109.1088615484
3 ^3Au -108.6419418591
Total SCF energy: -108.9881250998
Total RSTAR energy: -109.4622035454
Total CC3 energy: -109.4852653091
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5819901 | 15.83676 | 127732.053 | 91.35 |
| ^1Ag | 2 | 0.6471626 | 17.61019 | 142035.774 | 31.79 |
| ^1Ag | 3 | 0.6653077 | 18.10394 | 146018.167 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5443327 | 14.81205 | 119467.224 | 98.02 |
| ^3Ag | 2 | 0.6505222 | 17.70161 | 142773.117 | 98.42 |
| ^3Ag | 3 | 0.6616523 | 18.00448 | 145215.896 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 |
| ^1B3u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 |
| ^1B3u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 |
| ^3B3u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 |
| ^3B3u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4880940 | 13.28171 | 107124.242 | 77.20 |
| ^1B2u | 2 | 0.6069250 | 16.51527 | 133204.634 | 94.95 |
| ^1B2u | 3 | 0.6334168 | 17.23615 | 139018.926 | 91.39 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4116533 | 11.20166 | 90347.448 | 97.09 |
| ^3B2u | 2 | 0.5889426 | 16.02594 | 129257.956 | 98.57 |
| ^3B2u | 3 | 0.6195218 | 16.85805 | 135969.314 | 84.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6653094 | 18.10399 | 146018.537 | 90.70 |
| ^1B1g | 2 | 0.6716486 | 18.27649 | 147409.820 | 92.63 |
| ^1B1g | 3 | 0.6931111 | 18.86051 | 152120.296 | 1.41 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6517137 | 17.73403 | 143034.619 | 61.30 |
| ^3B1g | 2 | 0.6666726 | 18.14108 | 146317.714 | 87.66 |
| ^3B1g | 3 | 0.6667572 | 18.14339 | 146336.296 | 38.69 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3710382 | 10.09646 | 81433.467 | 95.93 |
| ^1B1u | 2 | 0.5391136 | 14.67003 | 118321.766 | 95.54 |
| ^1B1u | 3 | 0.5980049 | 16.27254 | 131246.894 | 92.45 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2750838 | 7.48541 | 60373.924 | 99.34 |
| ^3B1u | 2 | 0.3184434 | 8.66529 | 69890.255 | 99.30 |
| ^3B1u | 3 | 0.5739241 | 15.61727 | 125961.771 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 |
| ^1B2g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 |
| ^1B2g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 |
| ^3B2g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 |
| ^3B2g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3384896 | 9.21077 | 74289.871 | 92.64 |
| ^1B3g | 2 | 0.6482633 | 17.64014 | 142277.340 | 94.23 |
| ^1B3g | 3 | 0.7504294 | 20.42022 | 164700.219 | 87.06 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2907954 | 7.91294 | 63822.202 | 98.43 |
| ^3B3g | 2 | 0.6388001 | 17.38263 | 140200.409 | 98.28 |
| ^3B3g | 3 | 0.7330759 | 19.94801 | 160891.566 | 94.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3557244 | 9.67975 | 78072.478 | 97.29 |
| ^1Au | 2 | 0.3710389 | 10.09648 | 81433.635 | 95.93 |
| ^1Au | 3 | 0.8135194 | 22.13699 | 178546.876 | 90.29 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3184337 | 8.66502 | 69888.120 | 99.30 |
| ^3Au | 2 | 0.3484292 | 9.48124 | 76471.362 | 98.81 |
| ^3Au | 3 | 0.7585303 | 20.64066 | 166478.161 | 3.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9032752495
2 ^1Ag -108.8381026968
3 ^1Ag -108.8199575816
1 ^3Ag -108.9409325785
2 ^3Ag -108.8347431190
3 ^3Ag -108.8236129949
1 ^1B3u -108.9971713458
2 ^1B3u -108.8783403355
3 ^1B3u -108.8518484679
1 ^3B3u -109.0736120423
2 ^3B3u -108.8963227230
3 ^3B3u -108.8657435231
1 ^1B2u -108.9971713458
2 ^1B2u -108.8783403355
3 ^1B2u -108.8518484679
1 ^3B2u -109.0736120423
2 ^3B2u -108.8963227230
3 ^3B2u -108.8657435231
1 ^1B1g -108.8199558936
2 ^1B1g -108.8136167424
3 ^1B1g -108.7921542360
1 ^3B1g -108.8335516274
2 ^3B1g -108.8185927462
3 ^3B1g -108.8185080779
1 ^1B1u -109.1142271310
2 ^1B1u -108.9461516725
3 ^1B1u -108.8872604532
1 ^3B1u -109.2101814692
2 ^3B1u -109.1668218745
3 ^3B1u -108.9113412445
1 ^1B2g -109.1467757487
2 ^1B2g -108.8370020444
3 ^1B2g -108.7348358900
1 ^3B2g -109.1944699589
2 ^3B2g -108.8464652364
3 ^3B2g -108.7521893869
1 ^1B3g -109.1467757487
2 ^1B3g -108.8370020444
3 ^1B3g -108.7348358900
1 ^3B3g -109.1944699589
2 ^3B3g -108.8464652364
3 ^3B3g -108.7521893869
1 ^1Au -109.1295409228
2 ^1Au -109.1142263657
3 ^1Au -108.6717458741
1 ^3Au -109.1668316008
2 ^3Au -109.1368361451
3 ^3Au -108.7267349889
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 96520.295 28989.908
Date and time (Linux) : Fri Jan 24 15:48:38 2020
Host name : nazare116
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 26 hours 48 minutes 45 seconds
Total wall time used in DALTON: 8 hours 3 minutes 11 seconds
Date and time (Linux) : Fri Jan 24 15:48:38 2020
Host name : nazare116
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