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

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 22:51:01 2020
Host name : nazare087.cluster
* 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 2.200
*******************************************************************
*********** 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 1.10000000 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 1.1000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000
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: 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.489449 0.000000 1.000000 0.000000
IC 9.489449 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53256.94 MHz ( 1.776460 cm-1)
@ Nuclear repulsion energy : 22.272727272727 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.58 seconds
Total CPU time used in HERMIT: 2.80 seconds
Total wall time used in HERMIT: 0.71 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
-15.693184 -1.339667 -0.490421
Huckel EHT eigenvalues for symmetry : 2
-0.636431
Huckel EHT eigenvalues for symmetry : 3
-0.636431
Huckel EHT eigenvalues for symmetry : 5
-15.688804 -0.821373 -0.244149
Huckel EHT eigenvalues for symmetry : 6
-0.380969
Huckel EHT eigenvalues for symmetry : 7
-0.380969
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 22:51:01 2020
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.23 seconds
WALL time used in FORMSUP is 0.24 seconds
@ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011346
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.000745
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005861
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005219
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005421
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005404
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005407
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.005407
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585
0.76521578 1.09904157 1.25205518 1.66795189 2.50626363
2.77660081 2.96694954 3.04680635 3.39012992 4.55106327
6.61245640 6.90031452 6.98483428 7.43896506 8.23198994
8.77336564 8.96963301 9.00612103
2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
25.92499770
3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678
2.63215486 3.15267991 3.56060456 6.66196142 7.21513195
8.68755704 8.71676699 9.09672340 10.26115187 11.07491931
25.92499770
4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428
8.77336564 8.96963301 10.48278366
5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340
1.11799889 1.23737683 1.54255281 2.65128461 3.10735932
3.21570828 3.38850629 3.60672926 4.64350878 5.84651616
6.81143638 7.28966806 8.51499398 8.72414800 9.05361827
9.21049646 10.02539014
6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
26.49858672
7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686
2.99254532 3.38982489 4.78257492 7.79038026 8.00307506
8.76453075 8.88758471 9.74448719 11.90915125 17.32499963
26.49858672
8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800
9.21049646 10.02539014 11.65824360
E(LUMO) : 0.12215024 au (symmetry 7)
- E(HOMO) : -0.58696721 au (symmetry 2)
------------------------------------------
gap : 0.70911746 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.611 0.330
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.967081357205
@ Nuclear repulsion: 22.272727272727
@ Electronic energy: -131.239808629933
@ Final gradient norm: 0.000000742082
Date and time (Linux) : Wed Jan 22 22:51:02 2020
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761
2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754
3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249
4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287
5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981
6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564
7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034
8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537
9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237
10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739
11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739
12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074
13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698
14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698
15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883
16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061
17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061
18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451
19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066
20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066
21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041
22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886
23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886
24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713
25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252
26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504
27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337
28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252
29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337
Orbital 8 9 10 11 12 13
1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388
2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720
3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995
4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366
5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721
6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846
7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912
8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589
9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404
10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096
11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096
12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988
13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665
14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665
15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007
16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613
17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613
18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402
19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321
20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321
21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059
22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983
23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983
24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115
25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278
26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556
27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967
28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278
29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967
30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
Orbital 8 9 10 11
1 N :px 0.1361 0.0000 -1.0535 -3.9311
2 N :px 0.3712 -0.0000 0.3172 0.4714
3 N :px -0.7428 0.0000 0.7551 5.2748
4 N :px -0.0514 -0.0000 0.2360 0.7787
5 N :dxz 0.1558 0.0000 -0.8333 0.5624
6 N :dxz -1.1923 -0.0000 3.4631 -2.1058
7 N :dxz 0.5729 0.0000 -0.3919 0.1830
8 N :fxxx -0.0075 0.0059 -0.0370 0.1613
9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613
10 N :fxzz 0.0667 0.0000 0.2295 0.0149
11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350
12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350
13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703
14 N :g500 0.0664 -0.1333 -0.2356 0.2065
15 N :g500 0.0664 0.4000 -0.2356 0.2065
16 N :g500 0.0558 0.0000 -0.4803 0.2183
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127
2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636
3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145
4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051
5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158
6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044
7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465
8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760
9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760
10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816
11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440
12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440
13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334
14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084
15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084
16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101
Orbital 8 9 10 11
1 N :py 0.1361 -0.0000 -1.0535 -3.9311
2 N :py 0.3712 -0.0000 0.3172 0.4714
3 N :py -0.7428 0.0000 0.7551 5.2748
4 N :py -0.0514 -0.0000 0.2360 0.7787
5 N :dyz 0.1558 0.0000 -0.8333 0.5624
6 N :dyz -1.1923 -0.0000 3.4631 -2.1058
7 N :dyz 0.5729 0.0000 -0.3919 0.1830
8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613
9 N :fyyy -0.0075 0.0059 -0.0370 0.1613
10 N :fyzz 0.0667 0.0000 0.2295 0.0149
11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350
12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350
13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703
14 N :g500 0.0664 0.4000 -0.2356 0.2065
15 N :g500 0.0664 -0.1333 -0.2356 0.2065
16 N :g500 0.0558 0.0000 -0.4803 0.2183
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290
2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840
3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005
4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169
5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298
6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807
7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807
8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408
Orbital 8
1 N :dxy -2.1752
2 N :dxy 13.4288
3 N :dxy -0.6929
4 N :fxyz -0.0524
5 N :fxyz 0.0575
6 N :g500 -1.4990
7 N :g500 -1.4990
8 N :g500 -1.4788
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423
2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751
3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363
4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112
5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563
6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148
7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714
8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542
9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286
10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399
11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399
12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737
13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661
14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661
15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030
16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729
17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729
18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565
19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300
20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300
22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946
23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946
24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029
25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073
26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146
27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334
28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073
29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334
30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609
Orbital 8 9 10 11 12
1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900
2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863
3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286
4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084
5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495
6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573
7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197
8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180
9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919
10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163
11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163
12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625
13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722
14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722
15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585
16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317
17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317
18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415
19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725
20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725
22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035
23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035
24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980
25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001
26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003
27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298
28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001
29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298
30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942
3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
Orbital 8 9 10
1 N :px 0.0048 1.7364 0.0000
2 N :px 0.0597 -0.2976 0.0000
3 N :px -2.1221 -0.4876 -0.0000
4 N :px -0.5273 0.2022 0.0000
5 N :dxz 0.2122 -0.6646 0.0000
6 N :dxz 0.2660 2.2910 -0.0000
7 N :dxz 1.8691 -1.5938 0.0000
8 N :fxxx -0.0135 -0.0075 0.0158
9 N :fxyy -0.0135 -0.0075 -0.0473
10 N :fxzz 0.0463 -0.1301 0.0000
11 N :fxxx 0.1288 0.0740 0.0204
12 N :fxyy 0.1288 0.0740 -0.0612
13 N :fxzz -1.1567 0.9682 0.0000
14 N :g500 0.1224 -0.1434 -0.1610
15 N :g500 0.1224 -0.1434 0.4830
16 N :g500 0.1516 -0.6232 0.0000
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016
2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942
3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859
4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861
5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628
6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664
7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660
8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885
9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885
10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099
11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404
12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404
13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164
14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280
15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280
16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819
Orbital 8 9 10
1 N :py 0.0048 1.7364 0.0000
2 N :py 0.0597 -0.2976 -0.0000
3 N :py -2.1221 -0.4876 -0.0000
4 N :py -0.5273 0.2022 -0.0000
5 N :dyz 0.2122 -0.6646 0.0000
6 N :dyz 0.2660 2.2910 -0.0000
7 N :dyz 1.8691 -1.5938 0.0000
8 N :fxxy -0.0135 -0.0075 -0.0473
9 N :fyyy -0.0135 -0.0075 0.0158
10 N :fyzz 0.0463 -0.1301 0.0000
11 N :fxxy 0.1288 0.0740 -0.0612
12 N :fyyy 0.1288 0.0740 0.0204
13 N :fyzz -1.1567 0.9682 -0.0000
14 N :g500 0.1224 -0.1434 0.4830
15 N :g500 0.1224 -0.1434 -0.1610
16 N :g500 0.1516 -0.6232 0.0000
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480
2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326
3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172
4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024
5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727
6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514
7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514
8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613
Orbital 8
1 N :dxy -3.4908
2 N :dxy 18.1493
3 N :dxy -1.2122
4 N :fxyz 0.0326
5 N :fxyz -0.3482
6 N :g500 -1.9623
7 N :g500 -1.9623
8 N :g500 -1.7420
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Wed Jan 22 22:51:02 2020
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -109.4606567858267852
Iter. 1: Coupled cluster CC2 energy : -109.4601764560754873
Iter. 2: Coupled cluster CC2 energy : -109.4690141370967780
Iter. 3: Coupled cluster CC2 energy : -109.4707198701181738
Iter. 4: Coupled cluster CC2 energy : -109.4706195806105029
Iter. 5: Coupled cluster CC2 energy : -109.4706161370262123
Iter. 6: Coupled cluster CC2 energy : -109.4706197745261278
Iter. 7: Coupled cluster CC2 energy : -109.4706197963302117
Iter. 8: Coupled cluster CC2 energy : -109.4706197226352771
Iter. 9: Coupled cluster CC2 energy : -109.4706196814665589
Iter. 10: Coupled cluster CC2 energy : -109.4706196864854775
CC2 energy converged to within 0.10D-07 is -109.470619686485
Final 2-norm of the CC vector function: 3.04825167D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total MP2 energy: -109.4606567858
Total CC2 energy: -109.4706196865
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5729122286 15.5897347713
2 0.6761233817 18.3982531137
3 0.6830939553 18.5879320692
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.897707457875484
@@ 1 2 -108.794496304750695
@@ 1 3 -108.787525731183763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.5897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1231 %
Double Excitation Contribution : 5.8769 %
||T1||/||T2|| : 4.0020
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 | | 0.956101 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.105580 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.105580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.194034
Printed all double excitations greater than 0.048485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5507 %
Double Excitation Contribution : 4.4493 %
||T1||/||T2|| : 4.6342
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 | | 0.787928 |
| 2 2 | 1 1 | 82 | | -0.378103 |
| 3 3 | 1 1 | 97 | | -0.378103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.047803 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.079185 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.079185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9397 %
Double Excitation Contribution : 3.0603 %
||T1||/||T2|| : 5.6282
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 | | -0.692794 |
| 3 3 | 1 1 | 97 | | 0.692794 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.040910 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.040910 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.050447 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.050447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196916
Printed all double excitations greater than 0.034988
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5390020872 14.6669928836
2 0.6597624374 17.9530491725
3 0.6678379123 18.1727940218
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.931617599327950
@@ 1 2 -108.810857249045242
@@ 1 3 -108.802781774175713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1655 %
Double Excitation Contribution (+/-): 0.6459 % / 1.1887 %
||T1||/||T2|| : 7.3150
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 | | 0.967348 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.037172 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.037172 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049699 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198157
Printed all double excitations greater than 0.027089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8576 %
Double Excitation Contribution (+/-): 0.4418 % / 0.7006 %
||T1||/||T2|| : 9.3025
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 | | 0.504251 |
| 2 2 | 1 1 | 82 | | 0.533711 |
| 3 3 | 1 1 | 97 | | 0.533711 |
| 5 5 | 1 2 | 140 | | 0.354911 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.021891 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.021528 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.021528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5626 %
Double Excitation Contribution (+/-): 0.4830 % / 0.9544 %
||T1||/||T2|| : 8.2807
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 | | 0.778428 |
| 2 2 | 1 1 | 82 | | -0.406750 |
| 3 3 | 1 1 | 97 | | -0.406750 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 2 2 1 | 97 47 | (+) 18731 | -0.030149 |
| 7 1 5 3 | 1 2 2 1 | 97 55 | (+) 25067 | -0.030149 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.037636 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.037636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023978
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4995995408 13.5947950553
2 0.6144742880 16.7206959393
3 0.6329600755 17.2237198053
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.971020145705552
@@ 2 2 -108.856145398435558
@@ 2 3 -108.837659610936271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4408 %
Double Excitation Contribution : 8.5592 %
||T1||/||T2|| : 3.2685
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 | | 0.935292 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.064804 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.161668 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.129488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6775 %
Double Excitation Contribution : 3.3225 %
||T1||/||T2|| : 5.3943
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 | | 0.950598 |
| 2 1 | 1 3 | 31 | | 0.212712 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.068261 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4815 %
Double Excitation Contribution : 5.5185 %
||T1||/||T2|| : 4.1377
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 | | 0.226016 |
| 2 1 | 1 3 | 31 | | -0.937827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.097618 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.096518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194403
Printed all double excitations greater than 0.046983
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096888427 11.1482005061
2 0.5938001769 16.1581247572
3 0.6311038701 17.1732098850
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.060930843752530
@@ 2 2 -108.876819509600608
@@ 2 3 -108.839515816412018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4622 % / 1.3294 %
||T1||/||T2|| : 7.4039
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 | | 0.963365 |
| 6 5 | 2 2 | 98 | | 0.208030 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.042734 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.042533 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.057507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8983 %
Double Excitation Contribution (+/-): 0.3664 % / 0.7353 %
||T1||/||T2|| : 9.4746
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 | | 0.896309 |
| 2 1 | 1 3 | 31 | | 0.386612 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022785 |
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.024960 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.021756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0955 %
Double Excitation Contribution (+/-): 0.5645 % / 1.3400 %
||T1||/||T2|| : 7.1769
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 | | 0.383486 |
| 2 1 | 1 3 | 31 | | -0.904344 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.030877 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.034914 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.045330 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.046344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027601
*******************************************************************************
--------------------------
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. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4995995408 13.5947950553
2 0.6144742880 16.7206959393
3 0.6329600755 17.2237198053
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.971020145705566
@@ 3 2 -108.856145398435572
@@ 3 3 -108.837659610936271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4408 %
Double Excitation Contribution : 8.5592 %
||T1||/||T2|| : 3.2685
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 | | 0.935292 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.129488 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.161668 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.064804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.191249
Printed all double excitations greater than 0.058512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7207 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6775 %
Double Excitation Contribution : 3.3225 %
||T1||/||T2|| : 5.3943
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 | | 0.950598 |
| 3 1 | 1 3 | 31 | | 0.212712 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049721 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.068261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196649
Printed all double excitations greater than 0.036455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4815 %
Double Excitation Contribution : 5.5185 %
||T1||/||T2|| : 4.1377
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 | | 0.226016 |
| 3 1 | 1 3 | 31 | | -0.937827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.055620 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.096518 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.097618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.194403
Printed all double excitations greater than 0.046983
*******************************************************************************
--------------------------
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. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4096888427 11.1482005061
2 0.5938001769 16.1581247572
3 0.6311038701 17.1732098850
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.060930843752544
@@ 3 2 -108.876819509600622
@@ 3 3 -108.839515816412018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2084 %
Double Excitation Contribution (+/-): 0.4622 % / 1.3294 %
||T1||/||T2|| : 7.4039
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 | | 0.963365 |
| 7 5 | 2 2 | 98 | | 0.208030 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.057507 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.042734 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.042533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8983 %
Double Excitation Contribution (+/-): 0.3664 % / 0.7353 %
||T1||/||T2|| : 9.4746
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 | | 0.896309 |
| 3 1 | 1 3 | 31 | | 0.386612 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022785 |
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.024960 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.021756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0955 %
Double Excitation Contribution (+/-): 0.5645 % / 1.3400 %
||T1||/||T2|| : 7.1769
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 | | 0.383486 |
| 3 1 | 1 3 | 31 | | -0.904344 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.030877 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.034914 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.046344 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.045330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6830942867 18.5879410861
2 0.6883325789 18.7304822700
3 0.9652646509 26.2661872811
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.787525399819913
@@ 4 2 -108.782287107538252
@@ 4 3 -108.505355035542792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4489 %
Double Excitation Contribution : 3.5511 %
||T1||/||T2|| : 5.2116
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 | | 0.691037 |
| 3 2 | 1 1 | 25 | | 0.691037 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.041489 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.040127 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.040127 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.041489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.196417
Printed all double excitations greater than 0.037689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6916 %
Double Excitation Contribution : 3.3084 %
||T1||/||T2|| : 5.4061
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 | | -0.691955 |
| 3 2 | 1 1 | 25 | | 0.691955 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037085 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037085 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037085 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196664
Printed all double excitations greater than 0.036378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5504 %
Double Excitation Contribution : 5.4496 %
||T1||/||T2|| : 4.1653
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 | | 0.971358 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.058074 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.094633 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.094633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.194474
Printed all double excitations greater than 0.046689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6765566507 18.4100429615
2 0.6887378051 18.7415090336
3 0.9606637061 26.1409892025
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.794063035802480
@@ 4 2 -108.781881881420176
@@ 4 3 -108.509955980411789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0273 %
Double Excitation Contribution (+/-): 0.2284 % / 0.7442 %
||T1||/||T2|| : 10.0900
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 | | 0.699463 |
| 3 2 | 1 1 | 25 | | 0.699463 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 2 | 32 16 | (-) 1712 | -0.003950 |
| 3 2 1 1 | 5 1 3 2 | 35 16 | (-) 1715 | -0.004025 |
| 3 2 1 1 | 1 2 2 3 | 16 32 | (-) 3488 | 0.003950 |
| 3 2 1 1 | 1 5 2 3 | 16 35 | (-) 3824 | 0.004025 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006148 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (+) 1753 | 0.004881 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006762 |
| 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.004069 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004684 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010549 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004458 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008244 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (+) 5056 | 0.004881 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | 0.006762 |
| 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | 0.004069 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.006148 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004714 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | 0.008279 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (+) 6206 | 0.009453 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.008279 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | 0.004714 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | -0.006230 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | 0.010465 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | 0.004684 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | 0.010549 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | 0.008244 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.004458 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006230 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010465 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.007847 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011640 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009251 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010045 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007018 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008186 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008142 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011205 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007377 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004518 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (-) 16696 | 0.004077 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.016910 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004606 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.007889 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004802 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004484 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005008 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006510 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004225 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.016220 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.010230 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008431 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | 0.016220 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | -0.008431 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.008142 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.011205 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.007377 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | -0.004518 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (-) 19201 | 0.004077 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | -0.004802 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | 0.004484 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | 0.005008 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006510 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.004225 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | 0.016910 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.004606 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | -0.007889 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | -0.007847 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.011640 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | -0.009251 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | 0.010045 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | 0.007018 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | -0.008186 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | -0.010230 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | 0.005875 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | 0.008875 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | -0.004713 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005875 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.008875 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004713 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.009900 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.010135 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.005852 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014129 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004714 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005069 |
| 7 5 2 1 | 13 2 1 3 | 37 58 | (-) 41371 | 0.003995 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.017093 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005298 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004247 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004657 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.007945 |
| 4 5 5 1 | 6 2 1 3 | 62 58 | (-) 41396 | -0.003992 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005504 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005388 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.005649 |
| 8 6 1 2 | 5 12 3 1 | 21 96 | (-) 44091 | 0.003995 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | -0.014129 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | -0.004714 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | 0.004247 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.009900 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | -0.005852 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | 0.005504 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | -0.005388 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.007945 |
| 4 6 5 2 | 6 12 1 1 | 62 96 | (-) 44132 | -0.003992 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | 0.010135 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.017093 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | -0.005298 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | -0.005649 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | -0.004657 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | -0.005069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.003945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9135 %
Double Excitation Contribution (+/-): 0.2384 % / 0.8481 %
||T1||/||T2|| : 9.5415
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 | | -0.699907 |
| 3 2 | 1 1 | 25 | | 0.699907 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.006497 |
| 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | -0.006233 |
| 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.006233 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004781 |
| 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.010699 |
| 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | -0.004498 |
| 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.008438 |
| 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.006233 |
| 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | 0.006233 |
| 4 1 2 2 | 1 1 1 1 | 46 46 | (-) 5086 | -0.004764 |
| 4 1 2 2 | 1 9 1 1 | 46 54 | (-) 5982 | -0.009659 |
| 4 1 2 2 | 2 9 1 1 | 47 54 | (-) 5983 | 0.005703 |
| 4 1 2 2 | 3 9 1 1 | 48 54 | (-) 5984 | -0.004764 |
| 4 1 2 2 | 1 10 1 1 | 46 55 | (-) 6094 | 0.005703 |
| 4 1 2 2 | 1 11 1 1 | 46 56 | (-) 6206 | 0.004764 |
| 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.004897 |
| 4 1 2 2 | 1 12 1 1 | 46 57 | (+) 6318 | 0.006632 |
| 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.004897 |
| 1 1 3 2 | 20 9 1 1 | 73 54 | (-) 6009 | -0.004764 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006289 |
| 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.010595 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004781 |
| 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.010699 |
| 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.008438 |
| 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | -0.004498 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006289 |
| 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.010595 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.008000 |
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.011828 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.009328 |
| 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.010160 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.007079 |
| 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.008264 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | -0.008240 |
| 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | 0.011342 |
| 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | 0.007446 |
| 4 1 1 1 | 6 6 3 3 | 22 60 | (+) 16696 | -0.004557 |
| 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.019460 |
| 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | 0.004655 |
| 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.008084 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (+) 16580 | -0.004857 |
| 2 1 3 1 | 7 4 1 3 | 46 58 | (-) 16580 | 0.004535 |
| 2 1 3 1 | 8 4 1 3 | 47 58 | (+) 16581 | 0.005067 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | 0.006572 |
| 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | -0.004258 |
| 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.018072 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.011462 |
| 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.008157 |
| 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.018072 |
| 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.008157 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | 0.008240 |
| 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | -0.011342 |
| 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | -0.007446 |
| 4 2 1 2 | 7 15 1 1 | 7 96 | (+) 19201 | 0.004557 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (+) 19085 | 0.004857 |
| 3 2 2 2 | 7 13 1 1 | 31 94 | (-) 19085 | -0.004535 |
| 3 2 2 2 | 8 13 1 1 | 32 94 | (+) 19086 | -0.005067 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | -0.006572 |
| 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | 0.004258 |
| 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.019460 |
| 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | -0.004655 |
| 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.008084 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.008000 |
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.011828 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.009328 |
| 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.010160 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.007079 |
| 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.008264 |
| 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.011462 |
| 3 6 5 1 | 1 1 2 2 | 100 17 | (-) 26158 | -0.005918 |
| 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.009005 |
| 3 5 5 2 | 1 11 2 1 | 100 59 | (-) 30946 | 0.004759 |
| 7 2 1 5 | 1 1 2 2 | 17 100 | (-) 35537 | -0.005918 |
| 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.009005 |
| 8 2 2 5 | 3 1 1 2 | 51 100 | (-) 35571 | 0.004759 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.012033 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (+) 41412 | -0.011358 |
| 8 5 1 1 | 6 3 1 3 | 6 59 | (-) 41412 | -0.008893 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | (-) 41565 | -0.014256 |
| 8 5 1 1 | 8 5 2 3 | 16 61 | (-) 41566 | -0.004734 |
| 8 5 1 1 | 3 10 2 3 | 11 66 | (-) 41921 | -0.005798 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.019134 |
| 7 5 2 1 | 8 5 1 3 | 32 61 | (-) 41582 | -0.005906 |
| 6 5 3 1 | 8 3 1 3 | 48 59 | (-) 41454 | 0.004306 |
| 6 5 3 1 | 1 7 1 3 | 41 63 | (-) 41735 | -0.004633 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.008038 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (+) 41539 | 0.005533 |
| 4 5 5 1 | 5 4 1 3 | 61 60 | (-) 41539 | -0.005427 |
| 4 5 5 1 | 1 7 1 3 | 57 63 | (-) 41751 | -0.006450 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | (-) 44301 | 0.014256 |
| 8 6 1 2 | 8 15 2 1 | 16 99 | (-) 44302 | 0.004734 |
| 7 6 2 2 | 8 13 1 1 | 32 97 | (-) 44174 | -0.004306 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.012033 |
| 6 6 3 2 | 6 12 1 1 | 46 96 | (-) 44116 | 0.008893 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (+) 44259 | -0.005533 |
| 6 6 3 2 | 5 14 1 1 | 45 98 | (-) 44259 | 0.005427 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.008038 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (+) 44285 | -0.011358 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.019134 |
| 4 6 5 2 | 8 14 2 1 | 72 98 | (-) 44286 | 0.005906 |
| 7 7 2 3 | 1 1 1 1 | 25 101 | (-) 44455 | 0.006450 |
| 6 7 3 3 | 1 1 1 1 | 41 101 | (-) 44471 | 0.004633 |
| 6 7 3 3 | 11 3 1 1 | 51 103 | (-) 44625 | 0.005798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.004169
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2526 %
Double Excitation Contribution (+/-): 0.5411 % / 1.2063 %
||T1||/||T2|| : 7.4984
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 | | 0.988402 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.036045 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.036045 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.047428 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.047428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.198245
Printed all double excitations greater than 0.026438
*******************************************************************************
--------------------------
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. 85
Start vector guessed from diagonal
... selected element no.101
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 0.3616116393 9.8399532527
2 0.5377821198 14.6337958825
3 0.5841218087 15.8947629625
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.109008047152273
@@ 5 2 -108.932837566709253
@@ 5 3 -108.886497877763958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution : 2.3763 %
||T1||/||T2|| : 6.4095
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 | | -0.684558 |
| 7 3 | 1 1 | 101 | | 0.684558 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.032019 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.030953 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.032019 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.030953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0199 %
Double Excitation Contribution : 2.9801 %
||T1||/||T2|| : 5.7057
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 | | 0.257442 |
| 6 2 | 1 1 | 85 | | 0.643666 |
| 7 3 | 1 1 | 101 | | 0.643666 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 26 3 2 3 | 54 57 | 9574 | 0.010057 |
| 5 1 1 1 | 23 4 2 3 | 51 58 | 9741 | 0.010335 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | 9769 | -0.011005 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | 9784 | -0.011005 |
| 1 1 5 1 | 22 4 1 3 | 138 58 | 9828 | -0.007398 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.032052 |
| 5 2 1 2 | 4 3 1 1 | 4 84 | 14114 | -0.014326 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | 14126 | -0.025597 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | 14129 | -0.011233 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.013672 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | 14170 | -0.020779 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | 14292 | 0.019566 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | 14294 | -0.013293 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | 0.009953 |
| 5 2 1 2 | 28 4 2 1 | 56 85 | 14336 | -0.007353 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | 14459 | 0.007645 |
| 7 2 3 2 | 16 2 1 1 | 116 83 | 14056 | 0.008975 |
| 7 2 3 2 | 13 3 1 1 | 113 84 | 14223 | 0.009798 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | 14083 | 0.020767 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | -0.011465 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.007629 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | 0.021393 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | 0.008678 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | 14254 | -0.009158 |
| 1 2 5 2 | 24 3 2 1 | 167 84 | 14277 | 0.024647 |
| 1 2 5 2 | 26 3 2 1 | 169 84 | 14279 | -0.015912 |
| 1 2 5 2 | 21 4 2 1 | 164 85 | 14444 | 0.009722 |
| 1 2 5 2 | 23 4 2 1 | 166 85 | 14446 | -0.008123 |
| 1 2 5 2 | 18 5 2 1 | 161 86 | 14611 | 0.007664 |
| 1 2 5 2 | 20 5 2 1 | 163 86 | 14613 | -0.009102 |
| 5 3 1 3 | 12 3 3 1 | 68 99 | 16728 | 0.008975 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.013672 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | 16842 | -0.020779 |
| 5 3 1 3 | 9 4 3 1 | 65 100 | 16895 | 0.009798 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | 0.009953 |
| 5 3 1 3 | 8 5 1 1 | 8 101 | 17008 | -0.007353 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | 16755 | 0.020767 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | -0.011465 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | 0.021393 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | 0.008678 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | 16926 | -0.009158 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | 17116 | 0.007645 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | 16783 | -0.025597 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | 16786 | -0.011233 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.007629 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.032052 |
| 1 3 5 3 | 25 3 1 1 | 141 99 | 16801 | -0.014326 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | 16949 | 0.019566 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | 16951 | -0.013293 |
| 1 3 5 3 | 18 4 1 1 | 134 100 | 16964 | 0.024647 |
| 1 3 5 3 | 20 4 1 1 | 136 100 | 16966 | -0.015912 |
| 1 3 5 3 | 15 5 1 1 | 131 101 | 17131 | 0.009722 |
| 1 3 5 3 | 17 5 1 1 | 133 101 | 17133 | -0.008123 |
| 1 3 5 3 | 12 6 1 1 | 128 102 | 17298 | 0.007664 |
| 1 3 5 3 | 14 6 1 1 | 130 102 | 17300 | -0.009102 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | 23978 | -0.013248 |
| 5 5 1 5 | 9 3 1 2 | 9 142 | 23979 | 0.007616 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | 23980 | 0.009443 |
| 5 5 1 5 | 24 3 2 2 | 52 142 | 24022 | 0.008058 |
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.018497 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | 23963 | -0.013248 |
| 1 5 5 5 | 21 2 2 2 | 164 141 | 23964 | 0.007616 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | 23965 | 0.009443 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | 30217 | 0.008722 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | 30230 | 0.008589 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | 30255 | 0.008589 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.029396 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.033110 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | 30280 | 0.010075 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | 30198 | -0.006983 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | 30214 | 0.008437 |
| 5 1 2 2 | 16 3 1 1 | 64 48 | 33812 | -0.007062 |
| 5 1 2 2 | 14 5 1 1 | 62 50 | 34038 | 0.007687 |
| 5 1 2 2 | 12 6 1 1 | 60 51 | 34150 | -0.012091 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | 34063 | 0.007687 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | 34175 | -0.007023 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | 36950 | -0.007023 |
| 6 4 1 3 | 3 4 3 1 | 35 76 | 36975 | -0.012091 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | 39575 | -0.010170 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | 39687 | 0.007801 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | 42985 | 0.008722 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | 42996 | 0.008589 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | 43006 | -0.008589 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.029396 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.033110 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | 43048 | 0.010075 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | 42966 | -0.006983 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | 42982 | 0.008437 |
| 5 4 3 2 | 8 3 1 1 | 64 48 | 46580 | -0.012091 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | 46590 | 0.007023 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | 47700 | 0.007687 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | 47812 | 0.007023 |
| 8 1 2 3 | 8 3 1 1 | 56 56 | 47484 | -0.007062 |
| 8 1 2 3 | 6 5 1 1 | 54 58 | 47710 | -0.007687 |
| 8 1 2 3 | 4 6 1 1 | 52 59 | 47822 | -0.012091 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | 52343 | -0.010170 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | 52455 | 0.007801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196997
Printed all double excitations greater than 0.006905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0283 %
Double Excitation Contribution : 5.9717 %
||T1||/||T2|| : 3.9681
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 | | 0.959040 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.056827 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.049071 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.103000 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.103000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048874
*******************************************************************************
--------------------------
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. 85
Start vector guessed from diagonal
... selected element no.101
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 0.2614834657 7.1153270492
2 0.3025632263 8.2331641982
3 0.5671280925 15.4323404209
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.209136220804865
@@ 5 2 -109.168056460200575
@@ 5 3 -108.903491593999931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4761 %
Double Excitation Contribution (+/-): 0.1687 % / 0.3551 %
||T1||/||T2|| : 13.7799
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 | | 0.678798 |
| 7 3 | 1 1 | 101 | | 0.678798 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003057 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003170 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003967 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.003019 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003465 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.003967 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | -0.003019 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003465 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003057 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003170 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004100 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007232 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009065 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.004374 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006599 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.002910 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003617 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003037 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011005 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004312 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003037 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.002910 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003617 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004312 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003736 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003133 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003411 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009065 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009395 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.004374 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004914 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006599 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005610 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.011005 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.004100 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.007232 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006735 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005634 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003342 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003191 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.002997 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003191 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.002997 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003699 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007812 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003910 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004060 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.007812 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003910 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004060 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004949 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003173 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004061 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002931 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003087 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003582 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004949 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003173 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.004604 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005030 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003532 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004215 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007628 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007717 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005651 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006408 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.002967 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003806 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003387 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.007717 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.005651 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003163 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003699 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.007812 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.003910 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004060 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.007812 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003910 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004060 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004061 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | 0.002931 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003087 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.003582 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004949 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003173 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004949 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003173 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.007717 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.005651 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005030 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003532 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006408 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.002967 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003806 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003387 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.004604 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004215 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007628 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.007717 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.005651 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003163 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003037 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003037 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003411 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009395 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004914 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005610 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006735 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005634 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003736 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003342 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.002895
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4442 %
Double Excitation Contribution (+/-): 0.1346 % / 0.4212 %
||T1||/||T2|| : 13.3765
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 | | 0.683532 |
| 7 3 | 1 1 | 101 | | -0.683532 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003090 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004258 |
| 5 1 1 1 | 16 6 3 3 | 72 60 | (-) 10102 | -0.002983 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003434 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004258 |
| 6 1 2 1 | 3 6 1 3 | 87 60 | (-) 10117 | 0.002983 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003434 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003090 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.004265 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007367 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.003443 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011237 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005381 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006538 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003734 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008031 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006515 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003445 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004361 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003885 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003340 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003117 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.011323 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004006 |
| 1 2 5 2 | 25 3 2 1 | 168 84 | (-) 14278 | -0.003013 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | -0.003117 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.003734 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003445 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004006 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004361 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003340 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.008304 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.003443 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.005656 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011237 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.006848 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005381 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006538 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.011323 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.004265 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007367 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008031 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (+) 16950 | -0.003219 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006515 |
| 1 3 5 3 | 19 4 1 1 | 135 100 | (-) 16965 | 0.003013 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003885 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003757 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.007780 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004002 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004053 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003741 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004226 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003003 |
| 2 2 5 1 | 14 1 1 2 | 98 16 | (-) 30198 | 0.002983 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003156 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.003609 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004644 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003105 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.005260 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005232 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003551 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.004427 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004393 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.008299 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.002997 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003071 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.007407 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005529 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003147 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003146 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.003757 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003741 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.007780 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004002 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004053 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004226 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003003 |
| 3 3 5 1 | 14 1 1 2 | 98 16 | (-) 42966 | -0.002983 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003156 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.003609 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004644 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003105 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003147 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.005232 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003551 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.004427 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003071 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.005260 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004393 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.008299 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.002997 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.007407 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005529 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003146 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004205 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.003801 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.004023 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003871 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.003917 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003054 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004205 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.003801 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008304 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.005656 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006848 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.004023 |
| 8 2 1 3 | 8 2 2 1 | 16 41 | (+) 56822 | -0.003219 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003871 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.003917 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.002982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1031 %
Double Excitation Contribution (+/-): 0.6530 % / 1.2439 %
||T1||/||T2|| : 7.1916
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 | | 0.968061 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.049702 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.049702 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.036034 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.036034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198094
Printed all double excitations greater than 0.027545
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172343483 8.6323857352
2 0.6537321562 17.7889568719
3 0.7589762379 20.6527940152
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.153385338222506
@@ 6 2 -108.816887530318553
@@ 6 3 -108.711643448606509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9768 %
Double Excitation Contribution : 5.0232 %
||T1||/||T2|| : 4.3483
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 | | 0.953246 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.092483 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.114263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution : 3.6250 %
||T1||/||T2|| : 5.1562
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 | | 0.970594 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.039077 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044982 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058939 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.052580 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051938 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.046527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8556 %
Double Excitation Contribution : 7.1444 %
||T1||/||T2|| : 3.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 2 3 | 34 | | 0.925375 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | 0.065593 |
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.101401 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | 0.074201 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | 0.099861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053458
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738175333 7.4509541027
2 0.6410822489 17.4447353850
3 0.7509848214 20.4353365113
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.196802153162352
@@ 6 2 -108.829537437585344
@@ 6 3 -108.719634865071654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.3848 % / 0.9000 %
||T1||/||T2|| : 8.7655
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 | | 0.968716 |
| 6 1 | 2 3 | 34 | | 0.207375 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044939 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033814 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.033678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8654 %
Double Excitation Contribution (+/-): 0.3373 % / 0.7973 %
||T1||/||T2|| : 9.3346
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 | | 0.965482 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.028623 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.025452 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.022592 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | 0.024086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4385 %
Double Excitation Contribution (+/-): 0.4508 % / 1.1106 %
||T1||/||T2|| : 7.9399
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 | | -0.486559 |
| 6 1 | 2 3 | 34 | | 0.828470 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 22 22 3 1 | 78 67 | (-) 11298 | 0.032967 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (+) 9506 | 0.028723 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.031963 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024992
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3172343483 8.6323857352
2 0.6537321562 17.7889568719
3 0.7589762379 20.6527940152
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.153385338222520
@@ 7 2 -108.816887530318567
@@ 7 3 -108.711643448606566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9768 %
Double Excitation Contribution : 5.0232 %
||T1||/||T2|| : 4.3483
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 | | 0.953246 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.053837 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.114263 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.092483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3750 %
Double Excitation Contribution : 3.6250 %
||T1||/||T2|| : 5.1562
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 | | 0.970594 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044982 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.039077 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051938 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.046527 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.052580 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8556 %
Double Excitation Contribution : 7.1444 %
||T1||/||T2|| : 3.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 2 3 | 34 | | 0.925375 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | 0.074201 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | 0.099861 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | 0.065593 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.101401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053458
*******************************************************************************
--------------------------
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. 34
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2738175333 7.4509541027
2 0.6410822489 17.4447353850
3 0.7509848214 20.4353365113
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.196802153162352
@@ 7 2 -108.829537437585358
@@ 7 3 -108.719634865071697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7152 %
Double Excitation Contribution (+/-): 0.3848 % / 0.9000 %
||T1||/||T2|| : 8.7655
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 | | 0.968716 |
| 7 1 | 2 3 | 34 | | 0.207375 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033814 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.033678 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8654 %
Double Excitation Contribution (+/-): 0.3373 % / 0.7973 %
||T1||/||T2|| : 9.3346
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 | | 0.965482 |
+-----------------------------------------------------------------------------+
| 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.022592 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | -0.024086 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.025452 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.028623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4385 %
Double Excitation Contribution (+/-): 0.4508 % / 1.1106 %
||T1||/||T2|| : 7.9399
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 | | -0.486559 |
| 7 1 | 2 3 | 34 | | 0.828470 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 22 14 3 1 | 78 67 | (+) 11298 | 0.028723 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.031963 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | (-) 9506 | 0.032967 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.027001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024992
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3400136832 9.2522429702
2 0.3616116441 9.8399533817
3 0.8224026640 22.3787148663
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.130606003285948
@@ 8 2 -109.109008042412398
@@ 8 3 -108.648217022452130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9871 %
Double Excitation Contribution : 2.0129 %
||T1||/||T2|| : 6.9771
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 | | -0.682869 |
| 7 2 | 1 1 | 25 | | 0.682869 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | -0.005707 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006119 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | 0.005706 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006119 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008759 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008759 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.009220 |
| 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.005772 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007972 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008144 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006936 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008006 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007720 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.005952 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006841 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.005952 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006840 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.016051 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.015287 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012680 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008135 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008844 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011834 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.019887 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013176 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.008135 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010167 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.007992 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006154 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007720 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011834 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.019887 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013176 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.008135 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010167 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.016051 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.015287 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012680 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008135 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008844 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.007992 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006154 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008144 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006936 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008006 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.009220 |
| 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | 0.005772 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007972 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.007715 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.016540 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.008179 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.008374 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.016540 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.008179 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.008374 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008833 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.006365 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.005820 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006098 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.006449 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007491 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010413 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.006457 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010413 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.006457 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.008858 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.008858 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.016137 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.016137 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011464 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011464 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006504 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.007715 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.016540 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.008179 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.008374 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.016540 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.008179 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.008374 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010413 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.006457 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008833 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.006365 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.005820 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006098 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.006449 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007491 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.010413 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.006457 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.016137 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.008858 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.008858 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011464 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.016137 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011464 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006504 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.007720 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006252 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.008135 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.009495 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006766 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010571 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.006038 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006733 |
| 7 1 2 1 | 8 8 1 3 | 32 62 | 41860 | 0.005698 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.007688 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.007992 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006154 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.008441 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.005855 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.005867 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009212 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010853 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.008135 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.006025 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006121 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007352 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.007720 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009212 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010853 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.008135 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.006025 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.006038 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.007688 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.007992 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006252 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.008135 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006154 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.008441 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.005855 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006121 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010571 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006733 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007352 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.009495 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006766 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.005867 |
| 6 3 3 3 | 15 3 1 1 | 55 99 | 44547 | -0.005698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.005675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6237 %
Double Excitation Contribution : 2.3763 %
||T1||/||T2|| : 6.4096
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 | | 0.684558 |
| 7 2 | 1 1 | 25 | | 0.684558 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.032018 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.030952 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.032018 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.030953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197609
Printed all double excitations greater than 0.030830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8854 %
Double Excitation Contribution : 4.1146 %
||T1||/||T2|| : 4.8274
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 | | 0.676080 |
| 7 2 | 2 1 | 26 | | 0.676182 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.046512 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.046516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040569
*******************************************************************************
--------------------------
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. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3025627943 8.2331524436
2 0.3388765877 9.2213010276
3 0.8155208186 22.1914503251
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.168056892174917
@@ 8 2 -109.131743098788164
@@ 8 3 -108.655098867924252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4442 %
Double Excitation Contribution (+/-): 0.1346 % / 0.4212 %
||T1||/||T2|| : 13.3764
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 | | 0.683538 |
| 7 2 | 1 1 | 25 | | 0.683527 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003090 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003090 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004258 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004258 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003317 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003267 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004448 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003154 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004074 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003118 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | (-) 4225 | -0.002983 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003434 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | (-) 4240 | -0.002983 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003434 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006680 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007097 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005908 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003904 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.008080 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008405 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006840 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004780 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003118 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008301 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.008076 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.005656 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008404 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006849 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006840 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004780 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006683 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007098 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005909 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003904 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004448 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003219 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003153 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004073 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003317 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003267 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003757 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007780 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004002 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004053 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003742 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004226 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003004 |
| 2 3 5 1 | 14 1 1 2 | 98 16 | (-) 13708 | 0.002984 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003156 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.003609 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004644 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003105 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005260 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005232 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003551 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.004427 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003148 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004393 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008300 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.002997 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003871 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003071 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.007406 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.005529 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003146 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003757 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003741 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007780 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004002 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004053 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004644 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003105 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004226 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003004 |
| 3 2 5 1 | 14 1 1 2 | 98 16 | (-) 26476 | 0.002984 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003156 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003609 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.007406 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.005232 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003551 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.004427 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003071 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003148 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.005529 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.005260 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004394 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008301 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.002997 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003871 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003146 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004206 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003801 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003016 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004024 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003306 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.004986 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003237 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003734 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.003917 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.003055 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004004 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005660 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003955 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003444 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004206 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.003801 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005656 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003956 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003734 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.003917 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008301 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.005657 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003017 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.006849 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004024 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.003055 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004005 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.004988 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003219 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003237 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003444 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.002982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2661 %
Double Excitation Contribution (+/-): 0.1660 % / 0.5679 %
||T1||/||T2|| : 11.6302
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 | | -0.687195 |
| 7 2 | 1 1 | 25 | | 0.687219 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004406 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004406 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | -0.005798 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004824 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | 0.004436 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | (-) 5889 | 0.003884 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003445 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | -0.003445 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.004561 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.008639 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005714 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.004234 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009479 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009052 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007311 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | 0.005341 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (+) 5943 | 0.004095 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | (-) 5943 | 0.004020 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.004436 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | (-) 7009 | -0.003883 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008463 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009476 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.006858 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.009051 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007423 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.007311 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.005341 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004564 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008640 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005713 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | 0.004234 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (+) 7063 | -0.004096 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | (-) 7063 | -0.004020 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005798 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | -0.003710 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004825 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | 0.003881 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | 0.003939 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.003939 |
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.015650 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.003836 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.003779 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | -0.008884 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.015439 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.005232 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004632 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.003768 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.005363 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.005315 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003512 |
| 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.005781 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004402 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008516 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004095 |
| 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | -0.005781 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003881 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003939 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.003939 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.015650 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.003837 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003778 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.015440 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.005232 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004633 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.003768 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.005315 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | -0.003512 |
| 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.005781 |
| 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | 0.005781 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | 0.005365 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.004402 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.008516 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | 0.004095 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004436 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.003884 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004507 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003613 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006470 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004195 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003864 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004020 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004244 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003542 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006020 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004095 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003694 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | -0.004436 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003883 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.006019 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.004095 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.003864 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | -0.004020 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.008464 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.006858 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004507 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007423 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.004242 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.006468 |
| 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | -0.003710 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004195 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003694 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.003611 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.199265
Printed all double excitations greater than 0.003427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.3018 % / 0.9326 %
||T1||/||T2|| : 8.9447
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 | | 0.679462 |
| 7 2 | 2 1 | 26 | | 0.679385 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.005826 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.005826 |
| 5 3 1 2 | 9 12 1 1 | 9 36 | (+) 5959 | -0.004492 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.006174 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.006444 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.016178 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.005106 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.019667 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006311 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.019666 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006312 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.016178 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.005106 |
| 7 2 3 3 | 9 3 1 1 | 109 42 | (+) 7079 | -0.004491 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (+) 7095 | 0.018846 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.006442 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (+) 7097 | -0.009357 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.006175 |
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | -0.006471 |
| 6 3 1 1 | 6 3 2 2 | 22 18 | (-) 13860 | 0.006046 |
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.009366 |
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.008867 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.004984 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006922 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.004985 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | -0.011065 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.006009 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.007457 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (+) 17374 | 0.009080 |
| 6 4 1 2 | 13 5 3 1 | 45 50 | (+) 17531 | -0.005149 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.005970 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (+) 17598 | 0.005248 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.005574 |
| 7 2 1 1 | 14 3 1 2 | 14 18 | (-) 26620 | -0.006044 |
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.006469 |
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.009367 |
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008865 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006922 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.011065 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.006010 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (+) 31100 | -0.006100 |
| 7 1 1 2 | 13 13 2 1 | 29 58 | (+) 31195 | -0.005149 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (+) 30988 | 0.006610 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.007459 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (+) 31038 | 0.009081 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.005972 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (+) 31262 | 0.005248 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.005574 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.016633 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007314 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | 0.017127 |
| 8 1 1 1 | 2 6 2 3 | 10 60 | (-) 41694 | 0.005582 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | (-) 41695 | -0.006688 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | 0.015464 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.005699 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.011995 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007368 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010622 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.005888 |
| 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.007740 |
| 7 1 2 1 | 6 5 1 3 | 30 59 | (+) 41642 | 0.005569 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.006521 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011317 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.006478 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | -0.009010 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.009699 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (+) 41667 | -0.008802 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.010837 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014826 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.006221 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (+) 41670 | 0.007363 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | (-) 41670 | -0.007841 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.010915 |
| 4 1 5 1 | 5 6 2 3 | 69 60 | (-) 41753 | 0.007939 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.014825 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.006220 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | 0.005698 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.011993 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | 0.007369 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | -0.010623 |
| 7 2 2 2 | 14 15 1 1 | 38 96 | (+) 44314 | 0.005572 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | -0.005888 |
| 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | 0.007740 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011320 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.006478 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.016632 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.007313 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | -0.009013 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.009702 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (+) 44339 | -0.008803 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.010839 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (+) 44342 | 0.007364 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | (-) 44342 | -0.007842 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (+) 44365 | -0.018852 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | 0.015469 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (+) 44367 | 0.009358 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.006522 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.010917 |
| 8 3 1 3 | 5 2 1 1 | 5 98 | (-) 44425 | 0.007939 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | 0.017132 |
| 7 3 2 3 | 9 1 1 1 | 33 97 | (-) 44381 | 0.005582 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | (-) 44382 | -0.006689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.004444
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 : -109.4706196864854775
Iter. 1: Coupled cluster CCSD energy : -109.4329526005236204
Iter. 2: Coupled cluster CCSD energy : -109.4464901586501639
Iter. 3: Coupled cluster CCSD energy : -109.4491085581588266
Iter. 4: Coupled cluster CCSD energy : -109.4500453596021146
Iter. 5: Coupled cluster CCSD energy : -109.4501882816200720
Iter. 6: Coupled cluster CCSD energy : -109.4502194975460299
Iter. 7: Coupled cluster CCSD energy : -109.4502258384997901
Iter. 8: Coupled cluster CCSD energy : -109.4502265981768403
Iter. 9: Coupled cluster CCSD energy : -109.4502265252572357
Iter. 10: Coupled cluster CCSD energy : -109.4502265988319465
Iter. 11: Coupled cluster CCSD energy : -109.4502265857545353
Iter. 12: Coupled cluster CCSD energy : -109.4502265960138203
Iter. 13: Coupled cluster CCSD energy : -109.4502265953826168
CCSD energy converged to within 0.10D-07 is -109.450226595383
Final 2-norm of the CC vector function: 2.48849007D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.4706196865
Total CCSD energy: -109.4502265954
+--------------------------------------------+
! 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 0.5821642887 15.8414961319
2 0.6605141775 17.9735050593
3 0.6628176615 18.0361860483
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.868062306726472
@@ 1 2 -108.789712417912583
@@ 1 3 -108.787408933881466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5546 %
Double Excitation Contribution : 6.4454 %
||T1||/||T2|| : 3.8099
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 | | 0.948693 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.052429 |
| 6 1 5 2 | 1 1 2 1 | 97 46 | 18730 | 0.053365 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | 25066 | 0.053365 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.092365 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.092365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.193447
Printed all double excitations greater than 0.050775
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.2310 %
Double Excitation Contribution : 40.7690 %
||T1||/||T2|| : 1.2053
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 | | 0.462998 |
| 2 2 | 1 1 | 82 | | -0.385438 |
| 3 3 | 1 1 | 97 | | -0.385438 |
| 5 5 | 1 2 | 140 | | 0.264756 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222469 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.133751 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222469 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.133751 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.428706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.153923
Printed all double excitations greater than 0.127701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7571 %
Double Excitation Contribution : 6.2429 %
||T1||/||T2|| : 3.8753
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 | | -0.680483 |
| 3 3 | 1 1 | 97 | | 0.680483 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.083649 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.086493 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.083649 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.086493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193657
Printed all double excitations greater than 0.049972
--------------------------
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 0.5462297971 14.8636688770
2 0.6486908052 17.6517747351
3 0.6680311958 18.1780535336
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.903996798240669
@@ 1 2 -108.801535790134537
@@ 1 3 -108.782195399565055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4272 %
Double Excitation Contribution (+/-): 0.3671 % / 1.2057 %
||T1||/||T2|| : 7.9109
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 | | 0.959453 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044612 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7948 %
Double Excitation Contribution (+/-): 0.4534 % / 0.7518 %
||T1||/||T2|| : 9.0539
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 | | 0.665579 |
| 3 3 | 1 1 | 97 | | 0.665579 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.026611 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.030291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3676 %
Double Excitation Contribution (+/-): 0.2663 % / 1.3661 %
||T1||/||T2|| : 7.7627
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 | | 0.863534 |
| 5 5 | 1 2 | 140 | | 0.416390 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.036076 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.036076 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.026460 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.026460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025553
*******************************************************************************
--------------------------
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 0.4855654709 13.2129085866
2 0.6026077419 16.3977907922
3 0.6397577008 17.4086925975
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.964661124525705
@@ 2 2 -108.847618853501388
@@ 2 3 -108.810468894591736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6786 %
Double Excitation Contribution : 16.3214 %
||T1||/||T2|| : 2.2643
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 | | 0.892607 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.273836 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.141857 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.128273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.182952
Printed all double excitations greater than 0.080800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9594 %
Double Excitation Contribution : 4.0406 %
||T1||/||T2|| : 4.8733
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 | | 0.966971 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.064692 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.045201 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5557 %
Double Excitation Contribution : 6.4443 %
||T1||/||T2|| : 3.8102
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 | | -0.953678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 |
| 1 1 2 1 | 7 19 1 2 | 52 46 | 5092 | 0.050912 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.059038 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.085306 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.087177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193448
Printed all double excitations greater than 0.050771
*******************************************************************************
--------------------------
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 0.4037296113 10.9860415706
2 0.5834524382 15.8765484651
3 0.6304276635 17.1548093693
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.046496984059772
@@ 2 2 -108.866774157146708
@@ 2 3 -108.819798931837013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8191 %
Double Excitation Contribution (+/-): 0.2393 % / 1.9416 %
||T1||/||T2|| : 6.6973
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 | | 0.959110 |
| 6 5 | 2 2 | 98 | | 0.215050 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.041421 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030829 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.076762 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.040579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9092 %
Double Excitation Contribution (+/-): 0.2566 % / 0.8342 %
||T1||/||T2|| : 9.5225
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 | | 0.949000 |
| 2 1 | 1 3 | 31 | | 0.219039 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022342 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3753 %
Double Excitation Contribution (+/-): 0.4340 % / 3.1907 %
||T1||/||T2|| : 5.1564
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 | | 0.197185 |
| 2 1 | 1 3 | 31 | | -0.952245 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.092302 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.040903 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.043847 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038077
*******************************************************************************
--------------------------
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 0.4855654709 13.2129085866
2 0.6026077419 16.3977907922
3 0.6397577008 17.4086925975
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.964661124525705
@@ 3 2 -108.847618853501388
@@ 3 3 -108.810468894591679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6786 %
Double Excitation Contribution : 16.3214 %
||T1||/||T2|| : 2.2643
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 | | 0.892607 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.141857 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.273836 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.128273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.182952
Printed all double excitations greater than 0.080800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9594 %
Double Excitation Contribution : 4.0406 %
||T1||/||T2|| : 4.8733
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 | | 0.966971 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.045201 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.064692 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.042976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195918
Printed all double excitations greater than 0.040202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5557 %
Double Excitation Contribution : 6.4443 %
||T1||/||T2|| : 3.8102
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 | | -0.953678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | 0.063784 |
| 1 1 3 1 | 14 19 1 2 | 67 46 | 5107 | 0.050912 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.059038 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.087177 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.085306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193448
Printed all double excitations greater than 0.050771
*******************************************************************************
--------------------------
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 0.4037296113 10.9860415706
2 0.5834524382 15.8765484651
3 0.6304276635 17.1548093693
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.046496984059772
@@ 3 2 -108.866774157146708
@@ 3 3 -108.819798931836971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8191 %
Double Excitation Contribution (+/-): 0.2393 % / 1.9416 %
||T1||/||T2|| : 6.6973
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 | | 0.959110 |
| 7 5 | 2 2 | 98 | | 0.215050 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.076762 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.041421 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030829 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.040579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197807
Printed all double excitations greater than 0.029536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9092 %
Double Excitation Contribution (+/-): 0.2566 % / 0.8342 %
||T1||/||T2|| : 9.5225
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 | | 0.949000 |
| 3 1 | 1 3 | 31 | | 0.219039 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022342 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3753 %
Double Excitation Contribution (+/-): 0.4340 % / 3.1907 %
||T1||/||T2|| : 5.1564
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 | | 0.197185 |
| 3 1 | 1 3 | 31 | | -0.952245 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.092302 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.043847 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.040903 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196342
Printed all double excitations greater than 0.038077
*******************************************************************************
--------------------------
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 0.6628175949 18.0361842360
2 0.6707757333 18.2527361981
3 0.7735169345 21.0484664982
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.787409000479087
@@ 4 2 -108.779450862061026
@@ 4 3 -108.676709660861448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.0362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0316 %
Double Excitation Contribution : 7.9684 %
||T1||/||T2|| : 3.3985
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 | | 0.674192 |
| 3 2 | 1 1 | 25 | | 0.674192 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.094782 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.057465 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.070981 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.094782 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.070981 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.057465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.191866
Printed all double excitations greater than 0.056457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1776 %
Double Excitation Contribution : 5.8224 %
||T1||/||T2|| : 4.0218
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 | | -0.682415 |
| 3 2 | 1 1 | 25 | | 0.682415 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.059777 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.059777 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.059777 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.059777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.194090
Printed all double excitations greater than 0.048259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.0485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1065 %
Double Excitation Contribution : 97.8935 %
||T1||/||T2|| : 0.1467
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 | | -0.136223 |
| 8 5 | 1 2 | 63 | | 0.030372 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.335383 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.880126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.029028
Printed all double excitations greater than 0.197882
*******************************************************************************
--------------------------
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 0.6575296956 17.8922931760
2 0.6686458245 18.1947784304
3 0.6778270813 18.4446131380
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.792696899797306
@@ 4 2 -108.781580770901186
@@ 4 3 -108.772399514052907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5479 %
Double Excitation Contribution (+/-): 0.2123 % / 5.2398 %
||T1||/||T2|| : 4.1643
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 | | 0.682938 |
| 3 2 | 1 1 | 25 | | 0.682938 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.117613 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.067228 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.117613 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.067228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3461 %
Double Excitation Contribution (+/-): 0.2417 % / 2.4122 %
||T1||/||T2|| : 6.0564
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 | | -0.693645 |
| 3 2 | 1 1 | 25 | | 0.693645 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.074142 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.035115 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.074142 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.035115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.1573 %
Double Excitation Contribution (+/-): 0.1402 % / 61.7026 %
||T1||/||T2|| : 0.7855
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 | | 0.434268 |
| 3 2 | 1 1 | 25 | | 0.434268 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.360675 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.373352 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.360675 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.373352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.123543
Printed all double excitations greater than 0.157280
*******************************************************************************
--------------------------
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 0.3414586300 9.2915619740
2 0.5367304243 14.6051777938
3 0.5969014178 16.2425138151
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.108767965337321
@@ 5 2 -108.913496171046660
@@ 5 3 -108.853325177586825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3281 %
Double Excitation Contribution : 3.6719 %
||T1||/||T2|| : 5.1219
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 | | -0.678979 |
| 7 3 | 1 1 | 101 | | 0.678979 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.054253 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.041921 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.054253 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.041921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2734 %
Double Excitation Contribution : 3.7266 %
||T1||/||T2|| : 5.0827
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 | | 0.269294 |
| 6 2 | 1 1 | 85 | | 0.634086 |
| 7 3 | 1 1 | 101 | | 0.634086 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.043509 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043539 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.043509 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.043539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038609
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2155 %
Double Excitation Contribution : 5.7845 %
||T1||/||T2|| : 4.0358
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 | | 0.951415 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065909 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.048766 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.085646 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.085646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.194129
Printed all double excitations greater than 0.048102
*******************************************************************************
--------------------------
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 0.2360585142 6.4234789271
2 0.2828265340 7.6961014814
3 0.5751543604 15.6507462816
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.214168081139135
@@ 5 2 -109.167400061383518
@@ 5 3 -108.875072234957770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4114 %
Double Excitation Contribution (+/-): 0.1597 % / 0.4289 %
||T1||/||T2|| : 12.9954
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 | | 0.677888 |
| 7 3 | 1 1 | 101 | | 0.677888 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003193 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003378 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004066 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003503 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004066 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003503 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003193 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003378 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004845 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.006241 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.004169 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.003411 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004144 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003276 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008949 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004968 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003140 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003276 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003411 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004144 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004968 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003140 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003680 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003310 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006241 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009469 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004919 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.004169 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005391 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008949 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004845 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006273 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005338 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003207 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003099 |
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.003168 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003099 |
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.003168 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004174 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009166 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003124 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004455 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004603 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009166 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004455 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004603 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006882 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004059 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004712 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003604 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004024 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003453 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004073 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003479 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003894 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006882 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003435 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004059 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007875 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003587 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004850 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003380 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003193 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010463 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003824 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009609 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006594 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006331 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003710 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003085 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009609 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006594 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004001 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004174 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009166 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004455 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004603 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009166 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003124 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004455 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004603 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004712 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003604 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004024 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003453 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004073 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006882 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004059 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003479 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003894 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006882 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003435 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004059 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009609 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006594 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.004850 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003380 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006331 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003710 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | 0.003085 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007875 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003587 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003193 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.010463 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.003824 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009609 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006594 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004001 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003276 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003276 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003310 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009469 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004919 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005391 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006273 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005338 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003680 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.003069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1016 % / 0.5424 %
||T1||/||T2|| : 12.4216
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 | | 0.682566 |
| 7 3 | 1 1 | 101 | | -0.682566 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003340 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004175 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003480 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004175 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003480 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003340 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004544 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006141 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012636 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007047 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.007175 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004194 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.008813 |
| 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 14293 | 0.003419 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006964 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003902 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004847 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004038 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003522 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.003859 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008792 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004773 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004194 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003902 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.004773 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004847 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003522 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.003859 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003877 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006141 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003594 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012636 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003958 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007047 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.007175 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.008792 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004544 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.008813 |
| 1 3 5 3 | 4 4 1 1 | 120 100 | (-) 16950 | -0.003419 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006964 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004038 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004286 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009378 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004732 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004636 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004071 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.003219 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004565 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003772 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004170 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003583 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004010 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003940 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003872 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006748 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003476 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004025 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008279 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003658 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004849 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003273 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005282 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003307 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003594 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.010837 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.003859 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009485 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006533 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003278 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003986 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004286 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004071 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003219 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.009378 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004732 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004636 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004565 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003772 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004170 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003583 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004010 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003940 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003872 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.006748 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003476 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004025 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003278 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004849 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | -0.003273 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005282 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003307 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008279 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003658 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.003594 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.010837 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.003859 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.009485 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006533 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003986 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004331 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005030 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003326 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.003950 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005086 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005628 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.003963 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005711 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004122 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004331 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005030 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003326 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.003950 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003877 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005086 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003594 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003958 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005628 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.003963 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005711 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3491 %
Double Excitation Contribution (+/-): 0.3287 % / 1.3222 %
||T1||/||T2|| : 7.7183
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 | | 0.952777 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.041459 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.041459 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.025784 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.025784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025698
*******************************************************************************
--------------------------
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 0.3155130881 8.5855478644
2 0.6420416131 17.4708410120
3 0.7622352324 20.7414757671
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.134713507252670
@@ 6 2 -108.808184982314373
@@ 6 3 -108.687991362987589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2142 %
Double Excitation Contribution : 5.7858 %
||T1||/||T2|| : 4.0353
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 | | 0.948301 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.084658 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.135689 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194128
Printed all double excitations greater than 0.048107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4505 %
Double Excitation Contribution : 4.5495 %
||T1||/||T2|| : 4.5804
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 | | 0.964245 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.053661 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.043337 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049191 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.043801 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.057716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3736 %
Double Excitation Contribution : 6.6264 %
||T1||/||T2|| : 3.7538
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 | | -0.529954 |
| 6 1 | 2 3 | 34 | | 0.782274 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | 0.055511 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.091176 |
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.064608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051483
*******************************************************************************
--------------------------
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 0.2683902184 7.3032693511
2 0.6293836055 17.1263991056
3 0.7456556036 20.2903211187
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.181836376982034
@@ 6 2 -108.820842989849623
@@ 6 3 -108.704570991751424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7159 %
Double Excitation Contribution (+/-): 0.2430 % / 1.0411 %
||T1||/||T2|| : 8.7679
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 | | 0.966556 |
| 6 1 | 2 3 | 34 | | 0.215286 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048760 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.030333 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.026622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.2571 % / 1.0305 %
||T1||/||T2|| : 8.7556
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 | | 0.964511 |
| 5 2 | 3 1 | 51 | | 0.200455 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.023241 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4788 %
Double Excitation Contribution (+/-): 0.2378 % / 2.2834 %
||T1||/||T2|| : 6.2180
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 | | -0.637365 |
| 6 1 | 2 3 | 34 | | 0.718377 |
+-----------------------------------------------------------------------------+
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.041330 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.042788 |
| 5 1 2 1 | 20 21 1 2 | 68 48 | (-) 24466 | -0.065212 |
| 3 4 5 1 | 15 4 2 3 | 114 20 | (-) 40358 | -0.040602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031757
*******************************************************************************
--------------------------
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 0.3155130881 8.5855478644
2 0.6420416131 17.4708410120
3 0.7622352324 20.7414757671
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.134713507252670
@@ 7 2 -108.808184982314359
@@ 7 3 -108.687991362987361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2142 %
Double Excitation Contribution : 5.7858 %
||T1||/||T2|| : 4.0353
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 | | 0.948301 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.049674 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.135689 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.084658 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194128
Printed all double excitations greater than 0.048107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4505 %
Double Excitation Contribution : 4.5495 %
||T1||/||T2|| : 4.5804
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 | | 0.964245 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.053661 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.043337 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.057716 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.043801 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195398
Printed all double excitations greater than 0.042659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.7415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3736 %
Double Excitation Contribution : 6.6264 %
||T1||/||T2|| : 3.7538
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 | | -0.529954 |
| 7 1 | 2 3 | 34 | | 0.782274 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.091176 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | 0.055511 |
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.064608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.193260
Printed all double excitations greater than 0.051483
*******************************************************************************
--------------------------
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 0.2683902184 7.3032693511
2 0.6293836055 17.1263991056
3 0.7456556036 20.2903211187
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.181836376982034
@@ 7 2 -108.820842989849623
@@ 7 3 -108.704570991751240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7159 %
Double Excitation Contribution (+/-): 0.2430 % / 1.0411 %
||T1||/||T2|| : 8.7679
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 | | 0.966556 |
| 7 1 | 2 3 | 34 | | 0.215286 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.030333 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.026622 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198712
Printed all double excitations greater than 0.022663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7123 %
Double Excitation Contribution (+/-): 0.2571 % / 1.0305 %
||T1||/||T2|| : 8.7556
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 | | 0.964511 |
| 5 3 | 3 1 | 59 | | 0.200455 |
+-----------------------------------------------------------------------------+
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023241 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.024032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4788 %
Double Excitation Contribution (+/-): 0.2378 % / 2.2834 %
||T1||/||T2|| : 6.2180
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 | | -0.637365 |
| 7 1 | 2 3 | 34 | | 0.718377 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.042788 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.041330 |
| 2 4 5 1 | 15 4 1 3 | 99 20 | (-) 21305 | -0.040602 |
| 5 1 3 1 | 27 21 1 2 | 83 48 | (-) 32461 | -0.065212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.197463
Printed all double excitations greater than 0.031757
*******************************************************************************
--------------------------
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 0.3236854546 8.8079292695
2 0.3414588700 9.2915685024
3 0.8059288520 21.9304396378
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.126541140736620
@@ 8 2 -109.108767725420805
@@ 8 3 -108.644297743377265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3882 %
Double Excitation Contribution : 2.6118 %
||T1||/||T2|| : 6.1064
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 | | -0.680120 |
| 7 2 | 1 1 | 25 | | 0.680120 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008182 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008182 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011469 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008234 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008756 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006803 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008166 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010061 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006707 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006661 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006661 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008179 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.019541 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013647 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012535 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.010981 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008044 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.012393 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020249 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013428 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.010981 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010124 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011566 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008320 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010061 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006707 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008179 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.012393 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020249 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013428 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.010981 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010124 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.019540 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013647 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012535 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.010981 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008044 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011566 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008320 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008756 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006803 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008166 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011469 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008234 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008522 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018537 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009305 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009060 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018537 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009305 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009060 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008602 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007684 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008524 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007375 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.007794 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013775 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008093 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.013775 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008093 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.010618 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006613 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.010618 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006613 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.019600 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.019600 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013281 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013281 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008570 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008522 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018537 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009305 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009060 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018537 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009305 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009060 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013775 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008093 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008602 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007684 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008524 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007375 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.007794 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.013775 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008093 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.019600 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.010618 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006613 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.010618 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006613 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013281 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.019600 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013281 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008570 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010061 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006707 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.011114 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.010981 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.007513 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010808 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008724 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.013521 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008179 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008792 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.008504 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011566 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008320 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.009560 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007178 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017715 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.010981 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009594 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006498 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007861 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010061 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006707 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017715 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.010981 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009594 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008179 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.008504 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011566 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.011114 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.010981 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007513 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008320 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.009560 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006498 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.013521 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008792 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007861 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010808 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008724 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197371
Printed all double excitations greater than 0.006464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3282 %
Double Excitation Contribution : 3.6718 %
||T1||/||T2|| : 5.1220
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 | | 0.678976 |
| 7 2 | 1 1 | 25 | | 0.678976 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054247 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.041925 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054247 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.041925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9798 %
Double Excitation Contribution : 7.0202 %
||T1||/||T2|| : 3.6393
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 | | 0.663896 |
| 7 2 | 2 1 | 26 | | 0.663983 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.064054 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.064060 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.071114 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.058999 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.058992 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.071107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052991
*******************************************************************************
--------------------------
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 0.2828261773 7.6960917740
2 0.3171897987 8.6311734789
3 0.7998678280 21.7655107850
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.167400418124444
@@ 8 2 -109.133036796720290
@@ 8 3 -108.650358767379544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3561 %
Double Excitation Contribution (+/-): 0.1016 % / 0.5424 %
||T1||/||T2|| : 12.4216
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 | | 0.682562 |
| 7 2 | 1 1 | 25 | | 0.682563 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | 0.003341 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | 0.003341 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004175 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004175 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005323 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004176 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003480 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003480 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005605 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006369 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004795 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003276 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009328 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007837 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006796 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004404 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.003879 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009328 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003594 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007837 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.003957 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006796 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004404 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005605 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006369 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004795 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003276 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005323 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004176 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004285 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.009379 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004732 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004636 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004070 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | 0.003218 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004564 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003772 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004171 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003583 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004010 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006746 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004024 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003944 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003868 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003476 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008278 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003658 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004848 |
| 5 4 2 2 | 1 5 1 1 | 49 50 | (+) 17535 | 0.003273 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005283 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003307 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003278 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.003594 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.010837 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.003860 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.003962 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009485 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006533 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003986 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004285 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004070 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.003218 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.009379 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004732 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004636 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006746 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004024 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004564 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003772 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004171 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003583 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004010 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003944 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003868 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003476 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009485 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004848 |
| 7 1 1 2 | 1 13 3 1 | 33 58 | (+) 31199 | 0.003273 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005283 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003307 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003278 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006533 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008278 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003658 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.003594 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.010837 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.003860 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.003962 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003986 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004331 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005031 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003326 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004831 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005628 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | 0.003419 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006295 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.003950 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004121 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004193 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005712 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004122 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004775 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003487 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004548 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006237 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.003251 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003903 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004331 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005031 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003326 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004548 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006237 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.003251 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.003950 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004193 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005712 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.003879 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003594 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004831 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.003957 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005628 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | 0.003419 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004122 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004775 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006295 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004121 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003903 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.003210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9792 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8966 %
||T1||/||T2|| : 9.8470
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 | | -0.685234 |
| 7 2 | 1 1 | 25 | | 0.685235 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.027251 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021101 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.027251 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1144 %
Double Excitation Contribution (+/-): 0.2302 % / 1.6553 %
||T1||/||T2|| : 7.2135
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 | | 0.675066 |
| 7 2 | 2 1 | 26 | | 0.675029 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.028989 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.028987 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.027856 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | -0.027858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027463
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 : -109.4502265953826168
Iter. 1: Coupled cluster CC3 energy : -109.4780608544196667
Iter. 2: Coupled cluster CC3 energy : -109.4748487423750731
Iter. 3: Coupled cluster CC3 energy : -109.4757446501655380
Iter. 4: Coupled cluster CC3 energy : -109.4758364963286681
Iter. 5: Coupled cluster CC3 energy : -109.4758556665896947
Iter. 6: Coupled cluster CC3 energy : -109.4758663133262360
Iter. 7: Coupled cluster CC3 energy : -109.4758704050826310
Iter. 8: Coupled cluster CC3 energy : -109.4758707508972577
Iter. 9: Coupled cluster CC3 energy : -109.4758709055283390
Iter. 10: Coupled cluster CC3 energy : -109.4758709333413833
Iter. 11: Coupled cluster CC3 energy : -109.4758709638774832
Iter. 12: Coupled cluster CC3 energy : -109.4758709658667044
CC3 energy converged to within 0.10D-07 is -109.475870965867
Final 2-norm of the CC vector function: 7.33533057D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.4502265954
Total CC3 energy: -109.4758709659
+--------------------------------------------+
! 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= 0.662818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5681529993 15.4602295527
2 0.5807903264 15.8041087183
3 0.6447284449 17.5439534243
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.907717966613347
@@ 1 2 -108.895080639422758
@@ 1 3 -108.831142521002633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7228 %
Double Excitation Contribution : 45.2772 %
||T1||/||T2|| : 1.0994
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 | | 0.705483 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.222758 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.222758 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.459935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8992
Printed all single excitations greater than 0.147950
Printed all double excitations greater than 0.134577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5709 %
Double Excitation Contribution : 43.4291 %
||T1||/||T2|| : 1.1413
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 | | 0.734859 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.214822 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.214822 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.468386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9229
Printed all single excitations greater than 0.150427
Printed all double excitations greater than 0.131802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.9561 %
Double Excitation Contribution : 35.0439 %
||T1||/||T2|| : 1.3615
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 | | -0.564100 |
| 3 3 | 1 1 | 97 | | 0.564100 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148102 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148102 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.312804 |
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.130097 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.312804 |
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.130097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.161191
Printed all double excitations greater than 0.118396
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= 0.644728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568443 15.468114
2 0.581044 15.811014
3 0.645071 17.553283
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= 0.645071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.568438 15.467985
2 0.581040 15.810901
3 0.645067 17.553161
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.830804164721386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.1437 %
Double Excitation Contribution : 43.8563 %
||T1||/||T2|| : 1.1314
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 | | 0.715592 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.218475 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.218475 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.450665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9004
Printed all single excitations greater than 0.149858
Printed all double excitations greater than 0.132448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.0904 %
Double Excitation Contribution : 44.9096 %
||T1||/||T2|| : 1.1076
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 | | 0.724533 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.219456 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.219456 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.477861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.148446
Printed all double excitations greater than 0.134029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.1888 %
Double Excitation Contribution : 31.8112 %
||T1||/||T2|| : 1.4641
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 | | -0.578269 |
| 3 3 | 1 1 | 97 | | 0.578269 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.148731 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.148731 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.290777 |
| 6 6 1 1 | 2 1 3 3 | 34 33 | 44298 | 0.121263 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.290777 |
| 7 7 1 1 | 2 1 3 3 | 34 33 | 50853 | -0.121263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.165153
Printed all double excitations greater than 0.112803
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= 0.581040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569382 15.493684
2 0.581978 15.836418
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= 0.581978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569371 15.493380
2 0.581965 15.836084
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.893905553386958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9273 %
Double Excitation Contribution : 39.0727 %
||T1||/||T2|| : 1.2487
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 | | 0.748696 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.203380 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.203380 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.418155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9045
Printed all single excitations greater than 0.156112
Printed all double excitations greater than 0.125016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.8307 %
Double Excitation Contribution : 50.1693 %
||T1||/||T2|| : 0.9966
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 | | 0.686362 |
| 1 1 | 2 3 | 56 | | -0.141384 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.235198 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.235198 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.509909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.141182
Printed all double excitations greater than 0.141661
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569542 15.498017
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569542
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.569540 15.497972
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.906330960896938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.8227 %
Double Excitation Contribution : 38.1773 %
||T1||/||T2|| : 1.2725
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 | | 0.754761 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.200436 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.200436 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.411805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9053
Printed all single excitations greater than 0.157255
Printed all double excitations greater than 0.123576
--------------------------
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= 0.668031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5393325765 14.6759859566
2 0.6367947356 17.3280662143
3 0.6608631907 17.9830021912
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.936538389346765
@@ 1 2 -108.839076230231285
@@ 1 3 -108.815007775210574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9357 %
Double Excitation Contribution (+/-): 0.4769 % / 1.5875 %
||T1||/||T2|| : 6.8878
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 | | 0.956612 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051855 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197925
Printed all double excitations greater than 0.028736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1443 %
Double Excitation Contribution (+/-): 0.8923 % / 0.9633 %
||T1||/||T2|| : 7.2725
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 | | 0.674464 |
| 3 3 | 1 1 | 97 | | 0.674464 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033739 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution (+/-): 0.3606 % / 1.9108 %
||T1||/||T2|| : 6.5595
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 | | 0.860098 |
| 5 5 | 1 2 | 140 | | 0.436349 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040813 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040813 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039226 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030142
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= 0.660863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539350 14.676448
2 0.636829 17.329001
3 0.660867 17.983117
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.815003566891065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9369 %
Double Excitation Contribution (+/-): 0.4765 % / 1.5866 %
||T1||/||T2|| : 6.8899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.956627 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051837 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197926
Printed all double excitations greater than 0.028727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1444 %
Double Excitation Contribution (+/-): 0.8923 % / 0.9633 %
||T1||/||T2|| : 7.2727
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 | | 0.674440 |
| 3 3 | 1 1 | 97 | | 0.674440 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033738 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.061191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198136
Printed all double excitations greater than 0.027244
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7286 %
Double Excitation Contribution (+/-): 0.3606 % / 1.9107 %
||T1||/||T2|| : 6.5595
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 | | 0.860071 |
| 5 5 | 1 2 | 140 | | 0.436335 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 2 1 2 1 | 145 85 | (-) 39694 | -0.040811 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | (-) 39710 | -0.040811 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.039228 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.039228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.197716
Printed all double excitations greater than 0.030142
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= 0.636829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539411 14.678119
2 0.637008 17.333881
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= 0.637008
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539411 14.678123
2 0.637008 17.333859
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.838863343525020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9413 %
Double Excitation Contribution (+/-): 0.4754 % / 1.5833 %
||T1||/||T2|| : 6.8975
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 | | 0.956684 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051769 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197931
Printed all double excitations greater than 0.028696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1547 %
Double Excitation Contribution (+/-): 0.8852 % / 0.9601 %
||T1||/||T2|| : 7.2933
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 | | 0.674419 |
| 3 3 | 1 1 | 97 | | 0.674419 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.033674 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.060764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.198146
Printed all double excitations greater than 0.027168
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539671 14.685186
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.539671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.539671 14.685190
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 -108.936200147367700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9620 %
Double Excitation Contribution (+/-): 0.4708 % / 1.5672 %
||T1||/||T2|| : 6.9331
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 | | 0.956891 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.051437 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.051437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197952
Printed all double excitations greater than 0.028552
*******************************************************************************
--------------------------
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= 0.639758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4687179346 12.7544638048
2 0.5881532807 16.0044648962
3 0.6297085515 17.1352413364
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.007153031256180
@@ 2 2 -108.887717685141055
@@ 2 3 -108.846162414319792
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0104 %
Double Excitation Contribution : 29.9896 %
||T1||/||T2|| : 1.5279
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 | | 0.814494 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388768 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192395 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.167344
Printed all double excitations greater than 0.109526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7559 %
Double Excitation Contribution : 5.2441 %
||T1||/||T2|| : 4.2508
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 | | 0.961982 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077349 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056678 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6464 %
Double Excitation Contribution : 14.3536 %
||T1||/||T2|| : 2.4427
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 | | -0.892970 |
| 6 5 | 1 2 | 97 | | 0.201741 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.180247 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082501 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091219 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093399 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.167901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.185091
Printed all double excitations greater than 0.075772
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= 0.629709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468804 12.756813
2 0.588239 16.006798
3 0.629773 17.136982
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.846098457534922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0784 %
Double Excitation Contribution : 29.9216 %
||T1||/||T2|| : 1.5304
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 | | 0.814900 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.388273 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.192178 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.209360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.167426
Printed all double excitations greater than 0.109401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7604 %
Double Excitation Contribution : 5.2396 %
||T1||/||T2|| : 4.2527
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 | | 0.961997 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077303 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056638 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7797 %
Double Excitation Contribution : 14.2203 %
||T1||/||T2|| : 2.4561
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 | | -0.894076 |
| 6 5 | 1 2 | 97 | | 0.200186 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.178838 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.082190 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.091303 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.093503 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.165849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.185235
Printed all double excitations greater than 0.075420
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= 0.588239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469154 12.766329
2 0.588581 16.016095
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= 0.588581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469151 12.766253
2 0.588578 16.016028
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.887292734580868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3485 %
Double Excitation Contribution : 29.6515 %
||T1||/||T2|| : 1.5403
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 | | 0.816514 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.386294 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.191259 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.207980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.167748
Printed all double excitations greater than 0.108906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7807 %
Double Excitation Contribution : 5.2193 %
||T1||/||T2|| : 4.2614
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 | | 0.962093 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.077117 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.056469 |
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045692
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470101 12.792091
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470094 12.791899
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.005777297540249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0667 %
Double Excitation Contribution : 28.9333 %
||T1||/||T2|| : 1.5672
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 | | 0.820793 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.380990 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188882 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.204218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.168602
Printed all double excitations greater than 0.107579
*******************************************************************************
--------------------------
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= 0.630428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3998056470 10.8792650702
2 0.5701499724 15.5145699570
3 0.5710182902 15.5381980853
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.076065318853722
@@ 2 2 -108.905720993439303
@@ 2 3 -108.904852675676537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4347 %
Double Excitation Contribution (+/-): 0.3061 % / 3.2592 %
||T1||/||T2|| : 5.2008
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 | | 0.952205 |
| 6 5 | 2 2 | 98 | | 0.214338 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047968 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.111133 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0426 %
Double Excitation Contribution (+/-): 4.7626 % / 19.1948 %
||T1||/||T2|| : 1.7816
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 | | 0.854104 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.282069 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.198459 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.279141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.174405
Printed all double excitations greater than 0.097893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1852 %
Double Excitation Contribution (+/-): 0.6333 % / 2.1815 %
||T1||/||T2|| : 5.8759
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 | | 0.938015 |
| 2 1 | 1 3 | 31 | | 0.225122 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.064130 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.052360 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.063186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
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= 0.571018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399991 10.884317
2 0.571211 15.543439
3 0.572385 15.575383
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= 0.572385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399994 10.884379
2 0.571200 15.543150
3 0.572352 15.574490
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.903518959305657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
||T1||/||T2|| : 5.2321
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 | | 0.952428 |
| 6 5 | 2 2 | 98 | | 0.214293 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8873 %
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
||T1||/||T2|| : 6.8068
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 | | 0.960528 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9188 %
Double Excitation Contribution (+/-): 7.3656 % / 28.7155 %
||T1||/||T2|| : 1.3310
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 | | 0.656316 |
| 2 1 | 1 3 | 31 | | 0.414092 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.343403 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.250660 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.340261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.159899
Printed all double excitations greater than 0.120135
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= 0.571200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399992 10.884323
2 0.571207 15.543325
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.904664278087409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
||T1||/||T2|| : 5.2321
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 | | 0.952428 |
| 6 5 | 2 2 | 98 | | 0.214293 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047766 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.110218 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.066823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8873 %
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
||T1||/||T2|| : 6.8068
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 | | 0.960528 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.050826 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.030760 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400497 10.898085
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400498 10.898104
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 -109.075373010683322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.3008 % / 3.1186 %
||T1||/||T2|| : 5.3145
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 | | 0.953010 |
| 6 5 | 2 2 | 98 | | 0.214119 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047234 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.107862 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.064984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
*******************************************************************************
--------------------------
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= 0.639758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4687179346 12.7544638048
2 0.5881532807 16.0044648962
3 0.6297085515 17.1352413364
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.007153031256195
@@ 3 2 -108.887717685141041
@@ 3 3 -108.846162414320062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0104 %
Double Excitation Contribution : 29.9896 %
||T1||/||T2|| : 1.5279
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 | | 0.814494 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192395 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388768 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.167344
Printed all double excitations greater than 0.109526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7559 %
Double Excitation Contribution : 5.2441 %
||T1||/||T2|| : 4.2508
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 | | 0.961982 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056678 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077349 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194685
Printed all double excitations greater than 0.045800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6464 %
Double Excitation Contribution : 14.3536 %
||T1||/||T2|| : 2.4427
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 | | -0.892970 |
| 7 5 | 1 2 | 97 | | 0.201741 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082501 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.180247 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093399 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091219 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.167901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.185091
Printed all double excitations greater than 0.075772
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= 0.629709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.468804 12.756813
2 0.588239 16.006798
3 0.629773 17.136982
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.846098457535206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.0784 %
Double Excitation Contribution : 29.9216 %
||T1||/||T2|| : 1.5304
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 | | 0.814900 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.192178 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.388273 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.209360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.167426
Printed all double excitations greater than 0.109401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7604 %
Double Excitation Contribution : 5.2396 %
||T1||/||T2|| : 4.2527
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 | | 0.961997 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056638 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077303 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.053097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194690
Printed all double excitations greater than 0.045781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7797 %
Double Excitation Contribution : 14.2203 %
||T1||/||T2|| : 2.4561
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 | | -0.894076 |
| 7 5 | 1 2 | 97 | | 0.200186 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.082190 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.178838 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.093503 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.091303 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.165849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.185235
Printed all double excitations greater than 0.075420
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= 0.588239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469154 12.766329
2 0.588581 16.016095
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= 0.588581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.469151 12.766253
2 0.588578 16.016028
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.887292734580853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.3485 %
Double Excitation Contribution : 29.6515 %
||T1||/||T2|| : 1.5403
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 | | 0.816514 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.191259 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.386294 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.207980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.167748
Printed all double excitations greater than 0.108906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7807 %
Double Excitation Contribution : 5.2193 %
||T1||/||T2|| : 4.2614
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 | | 0.962093 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.056469 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.077117 |
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | 0.052860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045692
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.469151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470101 12.792091
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470094 12.791899
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.005777297540263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0667 %
Double Excitation Contribution : 28.9333 %
||T1||/||T2|| : 1.5672
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 | | 0.820793 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188882 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.380990 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.204218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.168602
Printed all double excitations greater than 0.107579
*******************************************************************************
--------------------------
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= 0.630428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3998056470 10.8792650702
2 0.5701499724 15.5145699570
3 0.5710182902 15.5381980853
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.076065318853736
@@ 3 2 -108.905720993439317
@@ 3 3 -108.904852675676537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4347 %
Double Excitation Contribution (+/-): 0.3061 % / 3.2592 %
||T1||/||T2|| : 5.2008
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 | | 0.952205 |
| 7 5 | 2 2 | 98 | | 0.214338 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.111133 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047968 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0426 %
Double Excitation Contribution (+/-): 4.7626 % / 19.1948 %
||T1||/||T2|| : 1.7816
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 | | 0.854104 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.282069 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.198459 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.279141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.174405
Printed all double excitations greater than 0.097893
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1852 %
Double Excitation Contribution (+/-): 0.6333 % / 2.1815 %
||T1||/||T2|| : 5.8759
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 | | 0.938015 |
| 3 1 | 1 3 | 31 | | 0.225122 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.064130 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.052360 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.063186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.197165
Printed all double excitations greater than 0.033555
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= 0.571018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399991 10.884317
2 0.571211 15.543439
3 0.572385 15.575383
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= 0.572385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399994 10.884379
2 0.571200 15.543150
3 0.572352 15.574490
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.903518959305686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
||T1||/||T2|| : 5.2321
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 | | 0.952428 |
| 7 5 | 2 2 | 98 | | 0.214293 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8873 %
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
||T1||/||T2|| : 6.8068
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 | | 0.960528 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.9188 %
Double Excitation Contribution (+/-): 7.3656 % / 28.7155 %
||T1||/||T2|| : 1.3310
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 | | 0.656316 |
| 3 1 | 1 3 | 31 | | 0.414092 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.343403 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.250660 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.340261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.159899
Printed all double excitations greater than 0.120135
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= 0.571200
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399992 10.884323
2 0.571207 15.543325
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.904664278087395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4757 %
Double Excitation Contribution (+/-): 0.3046 % / 3.2197 %
||T1||/||T2|| : 5.2321
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 | | 0.952428 |
| 7 5 | 2 2 | 98 | | 0.214293 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.110218 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047766 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.066823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196444
Printed all double excitations greater than 0.037546
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8873 %
Double Excitation Contribution (+/-): 0.4372 % / 1.6755 %
||T1||/||T2|| : 6.8068
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 | | 0.960528 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.050826 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.030760 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.050393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197876
Printed all double excitations greater than 0.029070
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400497 10.898085
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400498 10.898104
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 -109.075373010683336
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5805 %
Double Excitation Contribution (+/-): 0.3008 % / 3.1186 %
||T1||/||T2|| : 5.3145
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 | | 0.953010 |
| 7 5 | 2 2 | 98 | | 0.214119 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.107862 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047234 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.064984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.036984
*******************************************************************************
--------------------------
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= 0.773517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6418534066 17.4657196533
2 0.6480753635 17.6350277138
3 0.6539179996 17.7940139281
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.834017559272127
@@ 4 2 -108.827795602344366
@@ 4 3 -108.821952966297133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.4387 %
Double Excitation Contribution : 74.5613 %
||T1||/||T2|| : 0.5841
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 | | -0.350489 |
| 3 2 | 1 1 | 25 | | -0.350489 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.199954 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.749984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.100874
Printed all double excitations greater than 0.172698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.2194 %
Double Excitation Contribution : 44.7806 %
||T1||/||T2|| : 1.1105
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 | | 0.521547 |
| 3 2 | 1 1 | 25 | | 0.521547 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.183571 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.539162 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.154478 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.154478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.148619
Printed all double excitations greater than 0.133837
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0138 %
Double Excitation Contribution : 11.9862 %
||T1||/||T2|| : 2.7098
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 | | -0.659477 |
| 3 2 | 1 1 | 25 | | 0.659477 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.120104 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.120104 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.120104 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.120104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.187631
Printed all double excitations greater than 0.069242
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= 0.653918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644901 17.548637
2 0.651063 17.716319
3 0.654959 17.822337
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= 0.654959
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644881 17.548111
2 0.651033 17.715502
3 0.654951 17.822121
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.820920035317187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3591 %
Double Excitation Contribution : 46.6409 %
||T1||/||T2|| : 1.0696
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 | | -0.511392 |
| 3 2 | 1 1 | 25 | | -0.511392 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.543314 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152699 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.146095
Printed all double excitations greater than 0.136588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5901 %
Double Excitation Contribution : 71.4099 %
||T1||/||T2|| : 0.6327
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 | | 0.373589 |
| 3 2 | 1 1 | 25 | | 0.373589 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.238810 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.739578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.106940
Printed all double excitations greater than 0.169009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4160 %
Double Excitation Contribution : 11.5840 %
||T1||/||T2|| : 2.7627
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 | | -0.660997 |
| 3 2 | 1 1 | 25 | | 0.660997 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.116773 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.116773 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.116773 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.116773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.188060
Printed all double excitations greater than 0.068071
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= 0.651033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644953 17.550068
2 0.651147 17.718620
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= 0.651147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.644951 17.550011
2 0.651144 17.718530
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.824726956434105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.1803 %
Double Excitation Contribution : 45.8197 %
||T1||/||T2|| : 1.0874
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 | | -0.515371 |
| 3 2 | 1 1 | 25 | | -0.515371 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.536057 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.152528 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.152528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9301
Printed all single excitations greater than 0.147215
Printed all double excitations greater than 0.135380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8637 %
Double Excitation Contribution : 72.1363 %
||T1||/||T2|| : 0.6215
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 | | 0.368716 |
| 3 2 | 1 1 | 25 | | 0.368716 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | -0.239991 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.744212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.105572
Printed all double excitations greater than 0.169866
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.644951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645067 17.553166
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.645067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.645065 17.553108
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.830806092863938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.5531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4144 %
Double Excitation Contribution : 44.5856 %
||T1||/||T2|| : 1.1148
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 | | -0.521292 |
| 3 2 | 1 1 | 25 | | -0.521292 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.525139 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.151828 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.151828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.148882
Printed all double excitations greater than 0.133545
*******************************************************************************
--------------------------
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= 0.677827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5775894228 15.7170076987
2 0.6170709331 16.7913542460
3 0.6336621080 17.2428230809
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.898281543091628
@@ 4 2 -108.858800032743588
@@ 4 3 -108.842208857836383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7348 %
Double Excitation Contribution (+/-): 0.0967 % / 96.1685 %
||T1||/||T2|| : 0.1970
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 | | -0.133311 |
| 3 2 | 1 1 | 25 | | -0.133311 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.473105 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442576 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.473105 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.038651
Printed all double excitations greater than 0.196230
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0486 %
Double Excitation Contribution (+/-): 0.4816 % / 91.4699 %
||T1||/||T2|| : 0.2959
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 | | 0.198413 |
| 3 2 | 1 1 | 25 | | -0.198413 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.688172 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.280994 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.283333 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.280994 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.283333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.056740
Printed all double excitations greater than 0.191783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.6205 %
Double Excitation Contribution (+/-): 0.4391 % / 58.9404 %
||T1||/||T2|| : 0.8271
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 | | -0.446222 |
| 3 2 | 1 1 | 25 | | 0.446222 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.181200 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.378939 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.339809 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.233573 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.339809 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.233573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.127468
Printed all double excitations greater than 0.154116
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= 0.633662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578769 15.749095
2 0.618876 16.840480
3 0.634807 17.273971
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= 0.634807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.578739 15.748294
2 0.618831 16.839252
3 0.634785 17.273379
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.841085961234526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8290 %
Double Excitation Contribution (+/-): 0.0968 % / 96.0742 %
||T1||/||T2|| : 0.1995
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 | | -0.135032 |
| 3 2 | 1 1 | 25 | | -0.135032 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472849 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442257 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472849 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.039136
Printed all double excitations greater than 0.196134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9208 %
Double Excitation Contribution (+/-): 0.4748 % / 90.6044 %
||T1||/||T2|| : 0.3130
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 | | 0.208922 |
| 3 2 | 1 1 | 25 | | -0.208922 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.677873 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.285273 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.284692 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.285273 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.284692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.059736
Printed all double excitations greater than 0.190871
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1074 %
Double Excitation Contribution (+/-): 0.4402 % / 57.4524 %
||T1||/||T2|| : 0.8528
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 | | -0.454402 |
| 3 2 | 1 1 | 25 | | 0.454402 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | -0.180157 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.382009 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.333352 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.226272 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.333352 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.226272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.129780
Printed all double excitations greater than 0.152174
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= 0.618831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579157 15.759676
2 0.619467 16.856544
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= 0.619467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.579141 15.759235
2 0.619443 16.855912
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.856427564683912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8607 %
Double Excitation Contribution (+/-): 0.0969 % / 96.0424 %
||T1||/||T2|| : 0.2004
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 | | -0.135605 |
| 3 2 | 1 1 | 25 | | -0.135605 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472792 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.442117 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472792 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.442117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.039298
Printed all double excitations greater than 0.196101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.2645 %
Double Excitation Contribution (+/-): 0.4721 % / 90.2634 %
||T1||/||T2|| : 0.3195
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 | | 0.212921 |
| 3 2 | 1 1 | 25 | | -0.212921 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.673819 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.286902 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.285270 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.286902 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.285270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.060875
Printed all double excitations greater than 0.190510
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.579141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580182 15.787544
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.580182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.580156 15.786840
Converged root to diff. 0.000026 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.895715269796838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9483 %
Double Excitation Contribution (+/-): 0.0970 % / 95.9547 %
||T1||/||T2|| : 0.2027
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 | | -0.137178 |
| 3 2 | 1 1 | 25 | | -0.137178 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472563 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.441823 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.472563 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.441823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.039741
Printed all double excitations greater than 0.196012
*******************************************************************************
--------------------------
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= 0.596901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3339406522 9.0869873894
2 0.5034667231 13.7000264395
3 0.5892289626 16.0337356901
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.141930313700101
@@ 5 2 -108.972404242754180
@@ 5 3 -108.886642003224750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8372 %
Double Excitation Contribution : 4.1628 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.678810 |
| 7 3 | 1 1 | 101 | | 0.678810 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8510 %
Double Excitation Contribution : 4.1490 %
||T1||/||T2|| : 4.8065
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 | | 0.217197 |
| 6 2 | 1 1 | 85 | | 0.648476 |
| 7 3 | 1 1 | 101 | | 0.648476 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053424 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048918 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053424 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3831 %
Double Excitation Contribution : 7.6169 %
||T1||/||T2|| : 3.4826
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 | | 0.943213 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079557 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056663 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099894 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099894 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056690 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192232
Printed all double excitations greater than 0.055198
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= 0.589229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334002 9.088670
2 0.503623 13.704270
3 0.589252 16.034371
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.886618645111199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8372 %
Double Excitation Contribution : 4.1628 %
||T1||/||T2|| : 4.7982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.678810 |
| 7 3 | 1 1 | 101 | | 0.678810 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.067368 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.047035 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.067368 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8521 %
Double Excitation Contribution : 4.1479 %
||T1||/||T2|| : 4.8071
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 | | 0.217340 |
| 6 2 | 1 1 | 85 | | 0.648436 |
| 7 3 | 1 1 | 101 | | 0.648436 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053395 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048905 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053395 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.195808
Printed all double excitations greater than 0.040733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3886 %
Double Excitation Contribution : 7.6114 %
||T1||/||T2|| : 3.4840
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 | | 0.943245 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.079514 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | -0.056634 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.099852 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.099852 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.056674 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.056674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055178
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= 0.503623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334702 9.107697
2 0.505261 13.748854
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= 0.505261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.334689 9.107364
2 0.505233 13.748095
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.970637766374921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8554 %
Double Excitation Contribution : 4.1446 %
||T1||/||T2|| : 4.8091
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 | | -0.678830 |
| 7 3 | 1 1 | 101 | | 0.678830 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.066823 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046888 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.066823 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.195811
Printed all double excitations greater than 0.040717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8574 %
Double Excitation Contribution : 4.1426 %
||T1||/||T2|| : 4.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 5 | 1 2 | 144 | | 0.219538 |
| 6 2 | 1 1 | 85 | | 0.647871 |
| 7 3 | 1 1 | 101 | | 0.647871 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.053025 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048797 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.053025 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.195814
Printed all double excitations greater than 0.040707
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.334689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335938 9.141348
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.335938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.335930 9.141127
Converged root to diff. 0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.139940735938040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8849 %
Double Excitation Contribution : 4.1151 %
||T1||/||T2|| : 4.8271
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 | | -0.678865 |
| 7 3 | 1 1 | 101 | | 0.678865 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.065945 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.046650 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.065945 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.046650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040571
*******************************************************************************
--------------------------
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= 0.575154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2366747129 6.4402465446
2 0.2804270992 7.6308095382
3 0.5676539975 15.4466510243
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.239196252998610
@@ 5 2 -109.195443866702661
@@ 5 3 -108.908216968367597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4989 %
||T1||/||T2|| : 12.1944
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 | | 0.679518 |
| 7 3 | 1 1 | 101 | | 0.679518 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008233 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004449 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003823 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004449 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003823 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008233 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004603 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009091 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004060 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004603 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009091 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004060 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2888 %
Double Excitation Contribution (+/-): 0.1177 % / 0.5935 %
||T1||/||T2|| : 11.8156
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 | | 0.684032 |
| 7 3 | 1 1 | 101 | | -0.684032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7341 %
Double Excitation Contribution (+/-): 0.4331 % / 1.8328 %
||T1||/||T2|| : 6.5675
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 | | 0.948555 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048076 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048076 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030946 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030106
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= 0.567654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236698 6.440889
2 0.280467 7.631886
3 0.567675 15.447213
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.908196312831237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3320 %
Double Excitation Contribution (+/-): 0.1691 % / 0.4989 %
||T1||/||T2|| : 12.1945
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 | | 0.679517 |
| 7 3 | 1 1 | 101 | | 0.679517 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003329 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004299 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004299 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003329 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005678 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008234 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005087 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004122 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004450 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003448 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003822 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010960 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005652 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003342 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003448 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004122 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004450 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003822 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003472 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005652 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003342 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003885 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008234 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009331 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004168 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005087 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005127 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010960 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005678 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006710 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005629 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003415 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004294 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009932 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003319 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004627 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004767 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009932 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004627 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004767 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007616 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005326 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004045 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004190 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003565 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004329 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004061 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004602 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007616 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003657 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009090 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004059 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005038 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003410 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004071 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011774 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004277 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010349 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006803 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006679 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003799 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010349 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006803 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004229 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004294 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009932 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004627 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004767 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009932 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003319 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004627 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004767 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005326 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004045 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004190 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003565 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004329 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007616 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004061 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004602 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007616 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003657 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010349 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006803 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005038 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003410 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006679 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003799 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009090 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004059 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.004071 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011774 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004277 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010349 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006803 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004229 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003448 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003448 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009331 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004168 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005127 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006710 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005629 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003885 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2888 %
Double Excitation Contribution (+/-): 0.1177 % / 0.5935 %
||T1||/||T2|| : 11.8156
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 | | 0.684032 |
| 7 3 | 1 1 | 101 | | -0.684032 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004344 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004344 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005388 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004323 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012292 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005904 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006751 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.005001 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009266 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007165 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004192 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005035 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004209 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003800 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004154 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003602 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010772 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003472 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005384 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.005001 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004192 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003602 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003472 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005384 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005035 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003800 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004154 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005701 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004323 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004177 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012292 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004934 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005904 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006751 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010772 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005388 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009266 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007165 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004209 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004379 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010077 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004874 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004798 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004271 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004906 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004167 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004312 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003677 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004202 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004549 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004475 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007421 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003671 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004068 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009396 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004079 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004995 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005544 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004511 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012129 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004296 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010214 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006736 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003385 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004228 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004379 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004271 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010077 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004874 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004798 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004906 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004167 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004312 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003677 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004202 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004549 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004475 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007421 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003671 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004068 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003385 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004995 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005544 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009396 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004079 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004511 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012129 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004296 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010214 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006736 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004228 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004693 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005438 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003427 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004420 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005843 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005728 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004319 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006189 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004270 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004693 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005438 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003427 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004420 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005701 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005843 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004177 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004934 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005728 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004319 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006189 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199288
Printed all double excitations greater than 0.003373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7356 %
Double Excitation Contribution (+/-): 0.4328 % / 1.8316 %
||T1||/||T2|| : 6.5698
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 | | 0.948575 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.048054 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.048054 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.030938 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.030938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197723
Printed all double excitations greater than 0.030096
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= 0.280467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237674 6.467444
2 0.281965 7.672659
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= 0.281965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237670 6.467341
2 0.281959 7.672490
Converged root to diff. 0.000006 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.193912154113661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3377 %
Double Excitation Contribution (+/-): 0.1681 % / 0.4942 %
||T1||/||T2|| : 12.2470
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 | | 0.679365 |
| 7 3 | 1 1 | 101 | | 0.679365 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003338 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004287 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003547 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004287 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003547 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003338 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005630 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008108 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005035 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004060 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004422 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003440 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003722 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010832 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003423 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005587 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003324 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003440 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004060 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004422 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003722 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003423 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005587 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003324 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003866 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008108 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009334 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004205 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005035 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005151 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010832 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005630 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006643 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005596 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003400 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009887 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003308 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004620 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004760 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009887 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004620 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004760 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007562 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004114 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005286 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004013 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004178 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004317 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004021 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004543 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007562 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003646 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004114 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008988 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004024 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005032 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003988 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011682 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004249 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010305 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006795 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006653 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003796 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010305 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006795 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004217 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009887 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004620 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004760 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009887 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003308 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004620 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004760 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005286 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004013 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004178 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004317 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007562 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004114 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004021 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004543 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007562 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003646 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004114 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010305 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006795 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005032 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006653 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003796 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008988 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004024 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003988 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011682 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004249 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010305 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006795 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004217 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003440 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003440 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009334 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004205 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005151 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006643 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005596 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003866 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2936 %
Double Excitation Contribution (+/-): 0.1164 % / 0.5900 %
||T1||/||T2|| : 11.8556
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 | | 0.683907 |
| 7 3 | 1 1 | 101 | | -0.683907 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004338 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003493 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004338 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | -0.003493 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005335 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004445 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012359 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005998 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | 0.006810 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004936 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009204 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007146 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004157 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005019 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.004198 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003780 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004136 |
| 1 2 5 2 | 1 2 2 1 | 144 83 | (-) 14084 | 0.003540 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010642 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005320 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | -0.004936 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.004157 |
| 6 3 2 3 | 12 3 1 1 | 96 99 | (-) 16756 | -0.003540 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | -0.003418 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.005320 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005019 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003780 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004136 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005575 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.004445 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004137 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012359 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004870 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005998 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | -0.006810 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010642 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005335 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009204 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007146 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.004198 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004378 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010028 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004868 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004791 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.004261 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004877 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004136 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004301 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003674 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004192 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004508 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004425 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007362 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003663 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004067 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009307 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004049 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004992 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | -0.005531 |
| 2 1 5 2 | 4 5 1 1 | 88 50 | (-) 34064 | -0.003366 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.004420 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.012046 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004271 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010161 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006726 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003377 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004213 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | 0.004378 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.004261 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010028 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | -0.004868 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.004791 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.004877 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.004136 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004301 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | -0.003674 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004192 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004508 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004425 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.007362 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003663 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.004067 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003377 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004992 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | 0.005531 |
| 7 1 1 3 | 13 5 3 1 | 45 58 | (-) 47701 | 0.003366 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.009307 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004049 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | -0.004420 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.012046 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | 0.004271 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010161 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.006726 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004213 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004672 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005414 |
| 7 4 2 1 | 10 8 1 3 | 34 24 | (-) 55616 | 0.003423 |
| 6 4 3 1 | 1 8 1 3 | 41 24 | (-) 55623 | 0.004386 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.005783 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | 0.005722 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004295 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006160 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004263 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004672 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005414 |
| 8 2 1 3 | 2 1 1 1 | 2 40 | (-) 56736 | -0.003423 |
| 8 2 1 3 | 1 1 2 1 | 9 40 | (-) 56743 | -0.004386 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005575 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.005783 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004137 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004870 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | -0.005722 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004295 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006160 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237810 6.471134
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237809 6.471125
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 -109.238061486343497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3386 %
Double Excitation Contribution (+/-): 0.1679 % / 0.4935 %
||T1||/||T2|| : 12.2551
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 | | 0.679357 |
| 7 3 | 1 1 | 101 | | 0.679357 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003253 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | 0.003339 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004285 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003546 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | -0.004285 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003546 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003253 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003339 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.005622 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008090 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.005027 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | 0.004056 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004417 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003438 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003712 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010814 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | 0.003418 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.005578 |
| 1 2 5 2 | 1 3 2 1 | 144 84 | (-) 14254 | 0.003322 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003438 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.004056 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004417 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003712 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.003418 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.005578 |
| 6 3 2 3 | 12 4 1 1 | 96 100 | (-) 16926 | 0.003322 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | 0.003861 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008090 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009332 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004208 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005027 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005154 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010814 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.005622 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006629 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005589 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003396 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004291 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009879 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003307 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.004619 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004759 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009879 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | -0.004619 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004759 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.007557 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.004115 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005281 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.004009 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004176 |
| 2 2 5 1 | 3 1 2 2 | 102 16 | (-) 30202 | 0.003560 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004315 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004016 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004536 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.007557 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003645 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.004115 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008978 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.004020 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.005031 |
| 5 1 2 2 | 1 5 1 1 | 49 50 | (+) 34025 | 0.003414 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (+) 34087 | 0.003979 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.011673 |
| 2 1 5 2 | 13 5 2 1 | 112 50 | (-) 34088 | -0.004245 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010299 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.006793 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006646 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003794 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010299 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006793 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004214 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004291 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009879 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | -0.004619 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004759 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009879 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003307 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.004619 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004759 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005281 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.004009 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.004176 |
| 3 3 5 1 | 3 1 2 2 | 102 16 | (-) 42970 | 0.003560 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.004315 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.007557 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.004115 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004016 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004536 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.007557 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003645 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.004115 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010299 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006793 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | 0.005031 |
| 7 1 1 3 | 1 5 3 1 | 33 58 | (+) 47689 | 0.003414 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006646 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | 0.003794 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008978 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.004020 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (+) 47751 | 0.003979 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.011673 |
| 3 1 5 3 | 12 5 1 1 | 96 58 | (-) 47752 | -0.004245 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010299 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | -0.006793 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.004214 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003438 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003438 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009332 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.004208 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005154 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006629 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005589 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | -0.003861 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003253
*******************************************************************************
--------------------------
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= 0.762235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3112811548 8.4703911014
2 0.6263902109 17.0449446937
3 0.7503929086 20.4192297454
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.164589811037260
@@ 6 2 -108.849480754983759
@@ 6 3 -108.725478057229580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3110 %
Double Excitation Contribution : 7.6890 %
||T1||/||T2|| : 3.4649
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 | | 0.939338 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102507 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161893 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9269 %
Double Excitation Contribution : 6.0731 %
||T1||/||T2|| : 3.9327
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 | | 0.956675 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062499 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054428 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060835 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055953 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065139 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0982 %
Double Excitation Contribution : 21.9018 %
||T1||/||T2|| : 1.8883
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 | | -0.591170 |
| 6 1 | 1 2 | 17 | | -0.237326 |
| 6 1 | 2 3 | 34 | | 0.601679 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.103028 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.295087 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.202320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.176746
Printed all double excitations greater than 0.093599
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= 0.750393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311321 8.471472
2 0.626499 17.047893
3 0.750507 20.422340
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= 0.750507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311321 8.471463
2 0.626498 17.047869
3 0.750506 20.422308
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.725364932774298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3207 %
Double Excitation Contribution : 7.6793 %
||T1||/||T2|| : 3.4673
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 | | 0.939388 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.102421 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.161767 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192167
Printed all double excitations greater than 0.055423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9334 %
Double Excitation Contribution : 6.0666 %
||T1||/||T2|| : 3.9349
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 | | 0.956708 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062473 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054370 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060783 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055897 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.065105 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4224 %
Double Excitation Contribution : 21.5776 %
||T1||/||T2|| : 1.9064
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 | | -0.590803 |
| 6 1 | 1 2 | 17 | | -0.235433 |
| 6 1 | 2 3 | 34 | | 0.605406 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.102114 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.292097 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.199935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.177113
Printed all double excitations greater than 0.092903
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= 0.626498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311725 8.482473
2 0.627553 17.076579
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= 0.627553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311722 8.482396
2 0.627545 17.076377
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.848325653323030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4155 %
Double Excitation Contribution : 7.5845 %
||T1||/||T2|| : 3.4907
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 | | 0.939879 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.101533 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.160537 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192266
Printed all double excitations greater than 0.055080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0060 %
Double Excitation Contribution : 5.9940 %
||T1||/||T2|| : 3.9602
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 | | 0.957057 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.062143 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053573 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.060239 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.055328 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.064779 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | -0.050350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048965
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312678 8.508392
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312675 8.508332
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.163195508399070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6139 %
Double Excitation Contribution : 7.3861 %
||T1||/||T2|| : 3.5410
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 | | 0.940895 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.099693 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.157953 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.059318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054355
*******************************************************************************
--------------------------
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= 0.745656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647277457 7.2036084003
2 0.6150599427 16.7366324121
3 0.7174936608 19.5239956731
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.211143220130538
@@ 6 2 -108.860811023198195
@@ 6 3 -108.758377305034529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3575 %
Double Excitation Contribution (+/-): 0.3085 % / 1.3340 %
||T1||/||T2|| : 7.7385
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 | | 0.965562 |
| 6 1 | 2 3 | 34 | | 0.211505 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.059008 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033559 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031918 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2079 %
Double Excitation Contribution (+/-): 0.3474 % / 1.4447 %
||T1||/||T2|| : 7.4028
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 | | 0.964769 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030913 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029324 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030416 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1365 %
Double Excitation Contribution (+/-): 9.4136 % / 46.4499 %
||T1||/||T2|| : 0.8889
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 | | -0.561977 |
| 6 1 | 1 2 | 17 | | 0.191147 |
| 6 1 | 2 3 | 34 | | 0.241647 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.413656 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.283744 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.450700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.132871
Printed all double excitations greater than 0.149484
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= 0.717494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264829 7.206359
2 0.615298 16.743103
3 0.718332 19.546819
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= 0.718332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264828 7.206326
2 0.615293 16.742971
3 0.718317 19.546401
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.757553912452110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.3078 % / 1.3310 %
||T1||/||T2|| : 7.7475
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 | | 0.965578 |
| 6 1 | 2 3 | 34 | | 0.211527 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058913 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033526 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031856 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.026106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2135 %
Double Excitation Contribution (+/-): 0.3464 % / 1.4401 %
||T1||/||T2|| : 7.4146
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 | | 0.964771 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030785 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029238 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030340 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6291 %
Double Excitation Contribution (+/-): 9.0999 % / 45.2709 %
||T1||/||T2|| : 0.9161
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 | | -0.570713 |
| 6 1 | 1 2 | 17 | | 0.189214 |
| 6 1 | 2 3 | 34 | | 0.252661 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.407884 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.278806 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.444202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.135099
Printed all double excitations greater than 0.147473
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= 0.615293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265188 7.216119
2 0.616121 16.765505
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= 0.616121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265186 7.216088
2 0.616117 16.765388
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.859754279472924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3747 %
Double Excitation Contribution (+/-): 0.3054 % / 1.3199 %
||T1||/||T2|| : 7.7799
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 | | 0.965639 |
| 6 1 | 2 3 | 34 | | 0.211575 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.058555 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033405 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031654 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3429 % / 1.4218 %
||T1||/||T2|| : 7.4611
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 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030226 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.028910 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.030095 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.027384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266290 7.246107
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266288 7.246072
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 -109.209582701881430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4135 %
Double Excitation Contribution (+/-): 0.2987 % / 1.2878 %
||T1||/||T2|| : 7.8761
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 | | 0.965821 |
| 6 1 | 2 3 | 34 | | 0.211696 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.057521 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.033046 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.031074 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
*******************************************************************************
--------------------------
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= 0.762235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3112811548 8.4703911014
2 0.6263902109 17.0449446937
3 0.7503929086 20.4192297454
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.164589811037274
@@ 7 2 -108.849480754983745
@@ 7 3 -108.725478057229694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3110 %
Double Excitation Contribution : 7.6890 %
||T1||/||T2|| : 3.4649
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 | | 0.939338 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056674 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161893 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102507 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192157
Printed all double excitations greater than 0.055458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9269 %
Double Excitation Contribution : 6.0731 %
||T1||/||T2|| : 3.9327
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 | | 0.956675 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062499 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054428 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065139 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050788 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055953 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193832
Printed all double excitations greater than 0.049287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0982 %
Double Excitation Contribution : 21.9018 %
||T1||/||T2|| : 1.8883
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 | | -0.591170 |
| 7 1 | 1 2 | 17 | | -0.237326 |
| 7 1 | 2 3 | 34 | | 0.601679 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.295087 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.103028 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.202320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.176746
Printed all double excitations greater than 0.093599
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= 0.750393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311321 8.471472
2 0.626499 17.047893
3 0.750507 20.422340
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= 0.750507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311321 8.471463
2 0.626498 17.047869
3 0.750506 20.422308
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.725364932774411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3207 %
Double Excitation Contribution : 7.6793 %
||T1||/||T2|| : 3.4673
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 | | 0.939388 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056645 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.161767 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.102421 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192167
Printed all double excitations greater than 0.055423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9334 %
Double Excitation Contribution : 6.0666 %
||T1||/||T2|| : 3.9349
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 | | 0.956708 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062473 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054370 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.065105 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050745 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055897 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.193838
Printed all double excitations greater than 0.049261
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4224 %
Double Excitation Contribution : 21.5776 %
||T1||/||T2|| : 1.9064
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 | | -0.590803 |
| 7 1 | 1 2 | 17 | | -0.235433 |
| 7 1 | 2 3 | 34 | | 0.605406 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.292097 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.102114 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.199935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.177113
Printed all double excitations greater than 0.092903
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= 0.626498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311725 8.482473
2 0.627553 17.076579
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= 0.627553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311722 8.482396
2 0.627545 17.076377
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.848325653323016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4155 %
Double Excitation Contribution : 7.5845 %
||T1||/||T2|| : 3.4907
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 | | 0.939879 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.056383 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.160537 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.101533 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.192266
Printed all double excitations greater than 0.055080
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0060 %
Double Excitation Contribution : 5.9940 %
||T1||/||T2|| : 3.9602
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 | | 0.957057 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.062143 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053573 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.064779 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | -0.050350 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.055328 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.060239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193913
Printed all double excitations greater than 0.048965
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311722
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312678 8.508392
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312675 8.508332
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.163195508399085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6139 %
Double Excitation Contribution : 7.3861 %
||T1||/||T2|| : 3.5410
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 | | 0.940895 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.055793 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.157953 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.099693 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.059318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192472
Printed all double excitations greater than 0.054355
*******************************************************************************
--------------------------
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= 0.745656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2647277457 7.2036084003
2 0.6150599427 16.7366324121
3 0.7174936608 19.5239956731
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.211143220130552
@@ 7 2 -108.860811023198181
@@ 7 3 -108.758377305034585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3575 %
Double Excitation Contribution (+/-): 0.3085 % / 1.3340 %
||T1||/||T2|| : 7.7385
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 | | 0.965562 |
| 7 1 | 2 3 | 34 | | 0.211505 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033559 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031918 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.059008 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198351
Printed all double excitations greater than 0.025632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2079 %
Double Excitation Contribution (+/-): 0.3474 % / 1.4447 %
||T1||/||T2|| : 7.4028
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 | | 0.964769 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030913 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029324 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027680 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.1365 %
Double Excitation Contribution (+/-): 9.4136 % / 46.4499 %
||T1||/||T2|| : 0.8889
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 | | -0.561977 |
| 7 1 | 1 2 | 17 | | 0.191147 |
| 7 1 | 2 3 | 34 | | 0.241647 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.413656 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.283744 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.450700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.132871
Printed all double excitations greater than 0.149484
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= 0.717494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264829 7.206359
2 0.615298 16.743103
3 0.718332 19.546819
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= 0.718332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.264828 7.206326
2 0.615293 16.742971
3 0.718317 19.546401
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.757553912452167
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3613 %
Double Excitation Contribution (+/-): 0.3078 % / 1.3310 %
||T1||/||T2|| : 7.7475
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 | | 0.965578 |
| 7 1 | 2 3 | 34 | | 0.211527 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033526 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031856 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058913 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2135 %
Double Excitation Contribution (+/-): 0.3464 % / 1.4401 %
||T1||/||T2|| : 7.4146
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 | | 0.964771 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030785 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029238 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027610 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198205
Printed all double excitations greater than 0.026732
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.6291 %
Double Excitation Contribution (+/-): 9.0999 % / 45.2709 %
||T1||/||T2|| : 0.9161
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 | | -0.570713 |
| 7 1 | 1 2 | 17 | | 0.189214 |
| 7 1 | 2 3 | 34 | | 0.252661 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.407884 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.278806 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.444202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.135099
Printed all double excitations greater than 0.147473
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= 0.615293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265188 7.216119
2 0.616121 16.765505
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= 0.616121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.265186 7.216088
2 0.616117 16.765388
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.859754279472909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3747 %
Double Excitation Contribution (+/-): 0.3054 % / 1.3199 %
||T1||/||T2|| : 7.7799
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 | | 0.965639 |
| 7 1 | 2 3 | 34 | | 0.211575 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033405 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031654 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.058555 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2353 %
Double Excitation Contribution (+/-): 0.3429 % / 1.4218 %
||T1||/||T2|| : 7.4611
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 | | 0.964783 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030226 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.028910 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.027384 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.030095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026568
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.265186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266290 7.246107
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266288 7.246072
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 -109.209582701881445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4135 %
Double Excitation Contribution (+/-): 0.2987 % / 1.2878 %
||T1||/||T2|| : 7.8761
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 | | 0.965821 |
| 7 1 | 2 3 | 34 | | 0.211696 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.033046 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.031074 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.057521 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9918
Printed all single excitations greater than 0.198407
Printed all double excitations greater than 0.025191
*******************************************************************************
--------------------------
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= 0.805929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3160172241 8.5992661013
2 0.3319810209 9.0336631093
3 0.7896790763 21.4882607468
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.159853741789192
@@ 8 2 -109.143889944996189
@@ 8 3 -108.686191889601588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2558 %
Double Excitation Contribution : 2.7442 %
||T1||/||T2|| : 5.9532
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 | | -0.681368 |
| 7 2 | 1 1 | 25 | | 0.681368 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008413 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008413 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011618 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008949 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006774 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010670 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009010 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018766 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012886 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011423 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007448 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011814 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020369 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012761 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009779 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012302 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010670 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009010 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011814 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020369 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012761 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009779 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018766 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012886 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011423 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007448 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012302 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008949 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006774 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011618 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019756 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019756 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009391 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008604 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008234 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015104 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008156 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015104 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008156 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020896 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020896 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013617 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013617 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009060 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019756 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019756 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015104 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008156 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009391 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008604 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008234 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015104 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008156 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020896 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013617 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020896 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013617 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009060 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010670 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009716 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011611 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009023 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014281 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008543 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009010 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008962 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010676 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012302 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010862 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007388 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.006645 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017198 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008897 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006843 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008364 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010670 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.006645 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017198 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008897 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008543 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009010 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010676 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012302 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009716 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010862 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006843 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014281 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008962 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008364 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011611 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009023 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.006626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7903 %
Double Excitation Contribution : 4.2097 %
||T1||/||T2|| : 4.7702
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 | | 0.678760 |
| 7 2 | 1 1 | 25 | | 0.678760 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068836 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047384 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068836 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.195745
Printed all double excitations greater than 0.041035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1601 %
Double Excitation Contribution : 10.8399 %
||T1||/||T2|| : 2.8680
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 | | 0.651549 |
| 7 2 | 2 1 | 26 | | 0.651605 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078224 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078229 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067930 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067935 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.095158 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.069192 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074844 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074839 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.069184 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.095152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.188849
Printed all double excitations greater than 0.065848
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= 0.789679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316168 8.603378
2 0.332149 9.038226
3 0.789836 21.492533
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= 0.789836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316167 8.603341
2 0.332147 9.038184
3 0.789835 21.492496
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 -108.686036243028056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2561 %
Double Excitation Contribution : 2.7439 %
||T1||/||T2|| : 5.9535
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 | | -0.681364 |
| 7 2 | 1 1 | 25 | | 0.681364 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008414 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008414 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011616 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008150 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008947 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006779 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008212 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010668 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006856 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006633 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006633 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.009007 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018768 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.012900 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011431 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011155 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007456 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011817 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020378 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012768 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011155 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009786 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012299 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008578 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010668 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006856 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.009007 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011817 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020378 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012768 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011155 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009786 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018768 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.012900 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011431 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011155 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007456 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012299 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008578 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008947 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006779 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008212 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011616 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008150 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008689 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019751 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009549 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009314 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019751 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009549 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009314 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009388 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008600 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008940 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007520 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008233 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015099 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008157 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.015099 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008157 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011027 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011027 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020892 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020892 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013616 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013616 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009057 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008689 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019751 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009549 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009314 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019751 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009549 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009314 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015099 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008157 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009388 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008600 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008940 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007520 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008233 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.015099 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008157 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020892 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011027 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011027 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013616 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020892 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013616 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009057 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010668 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006856 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009730 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011155 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011604 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009021 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014272 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008533 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.009007 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008960 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010665 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012299 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008578 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010852 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007386 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017207 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011155 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008907 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006841 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008360 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010668 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006856 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017207 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011155 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008907 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008533 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.009007 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010665 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012299 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009730 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011155 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008578 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010852 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006841 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014272 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008960 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008360 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011604 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009021 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197237
Printed all double excitations greater than 0.006626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7937 %
Double Excitation Contribution : 4.2063 %
||T1||/||T2|| : 4.7722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.678762 |
| 7 2 | 1 1 | 25 | | 0.678762 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.068737 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.047348 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.068737 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.047348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.195748
Printed all double excitations greater than 0.041019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.4925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1922 %
Double Excitation Contribution : 10.8078 %
||T1||/||T2|| : 2.8727
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 | | 0.651662 |
| 7 2 | 2 1 | 26 | | 0.651716 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.078148 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.078152 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.067736 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.067740 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.094970 |
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.068979 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.074738 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.074733 |
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.068973 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.094964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.188883
Printed all double excitations greater than 0.065750
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= 0.332147
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319634 8.697691
2 0.335956 9.141827
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= 0.335956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319609 8.697008
2 0.335931 9.141152
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.139939816364560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2633 %
Double Excitation Contribution : 2.7367 %
||T1||/||T2|| : 5.9616
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 | | -0.681159 |
| 7 2 | 1 1 | 25 | | 0.681159 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011623 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008939 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006831 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008229 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010613 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006849 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008911 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018938 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013170 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011658 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007617 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011951 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020531 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012943 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009912 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012228 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010613 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006849 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008911 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011951 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020531 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012943 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009912 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018938 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013170 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011658 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007617 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012228 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008939 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006831 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008229 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011623 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019639 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009302 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019639 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009302 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009298 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008487 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008884 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007514 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008198 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014940 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014940 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011007 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006703 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011007 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006703 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020770 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020770 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013599 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013599 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009010 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019639 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009302 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019639 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009302 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014940 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009298 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008487 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008884 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007514 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008198 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014940 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020770 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011007 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006703 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011007 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006703 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013599 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020770 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013599 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009010 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010613 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006849 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010048 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006777 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011431 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008978 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014114 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008255 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008911 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008932 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010365 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012228 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010620 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007362 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017409 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009072 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006788 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008261 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010613 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006849 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017409 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009072 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008255 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008911 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010365 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012228 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010048 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006777 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010620 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006788 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014114 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008932 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008261 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011431 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008978 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.006617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8854 %
Double Excitation Contribution : 4.1146 %
||T1||/||T2|| : 4.8274
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 | | 0.678865 |
| 7 2 | 1 1 | 25 | | 0.678865 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.065930 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.046651 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.065930 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.046651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040569
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319711 8.699777
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319711
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319710 8.699761
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.156160626834918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2639 %
Double Excitation Contribution : 2.7361 %
||T1||/||T2|| : 5.9622
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 | | -0.681157 |
| 7 2 | 1 1 | 25 | | 0.681157 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008410 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008410 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011622 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008183 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.008938 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006832 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008228 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010611 |
| 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006848 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006641 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006641 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.008909 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.018941 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013174 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011662 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.011131 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.007621 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.011952 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020533 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.012946 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.011131 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.009915 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012226 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008556 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010611 |
| 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006848 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.008909 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.011952 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020533 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.012946 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.011131 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.009915 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.018941 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013174 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011662 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.011131 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.007621 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012226 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008556 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.008938 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006832 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008228 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011622 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008183 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | -0.008688 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.019635 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.009538 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | -0.009301 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.019635 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.009538 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.009301 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009295 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.008484 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008882 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | 13712 | 0.007513 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.008196 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.014937 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | -0.008160 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.014937 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | -0.008160 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | 0.011005 |
| 5 4 2 2 | 13 5 1 1 | 61 50 | 17547 | 0.006702 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | -0.011005 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | 17560 | -0.006702 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.020767 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.020767 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013598 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.013598 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.009009 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | 0.008688 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.019635 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | 0.009538 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.009301 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.019635 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.009538 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | 0.009301 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.014937 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | 0.008160 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009295 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.008484 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008882 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | 26480 | -0.007513 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.008196 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.014937 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | -0.008160 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.020767 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | -0.011005 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | 31216 | -0.006702 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | -0.011005 |
| 5 1 3 2 | 16 13 1 1 | 72 58 | 31238 | -0.006702 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013598 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.020767 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.013598 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.009009 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010611 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | 0.006848 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010053 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.011131 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.006782 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.011424 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008976 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014108 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.008248 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | 0.008909 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008930 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | -0.010360 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012226 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.008556 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.010615 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007360 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017411 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.011131 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.009076 |
| 4 1 5 1 | 2 5 1 3 | 58 59 | 41670 | -0.006786 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.008257 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010611 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006848 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017411 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.011131 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.009076 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.008248 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.008909 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.010360 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012226 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010053 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.011131 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.006782 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.008556 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.010615 |
| 4 2 5 2 | 2 15 2 1 | 66 96 | 44342 | 0.006786 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014108 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008930 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.008257 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.011424 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008976 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.006616
*******************************************************************************
--------------------------
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= 0.799868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2789644754 7.5910095213
2 0.3082220947 8.3871498408
3 0.7274972683 19.7962076804
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.196906490456286
@@ 8 2 -109.167648871168183
@@ 8 3 -108.748373697528521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2847 %
Double Excitation Contribution (+/-): 0.1188 % / 0.5965 %
||T1||/||T2|| : 11.7813
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 | | 0.684154 |
| 7 2 | 1 1 | 25 | | 0.684154 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004348 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004348 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004322 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005171 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006077 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004481 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009916 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007936 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006759 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004286 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005823 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009916 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004215 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007936 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004994 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006759 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004286 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005171 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006077 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004481 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004322 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010119 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004878 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004804 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004279 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004929 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004195 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004322 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003680 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004210 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007474 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004594 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004520 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003677 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009477 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004105 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005554 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003392 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004595 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012202 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004317 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004339 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010260 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006745 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004241 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004279 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010119 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004878 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004804 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007474 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004929 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004195 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004322 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003680 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004210 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004594 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004520 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003677 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010260 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005554 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003392 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006745 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009477 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004105 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004595 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012202 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004317 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004339 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004241 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004712 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005460 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003429 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004415 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005733 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006810 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003663 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004450 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004304 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005062 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006215 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004275 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003526 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005446 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003659 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006875 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.005998 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004223 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004712 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005460 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003429 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006875 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.005998 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003663 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004450 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005062 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006215 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005823 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004215 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004415 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004994 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005733 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004275 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003526 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005446 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006810 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004304 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004223 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7654 %
Double Excitation Contribution (+/-): 0.1461 % / 1.0885 %
||T1||/||T2|| : 8.9441
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 | | -0.686140 |
| 7 2 | 1 1 | 25 | | 0.686140 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035367 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024084 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035367 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3666 %
Double Excitation Contribution (+/-): 0.8012 % / 95.8322 %
||T1||/||T2|| : 0.1867
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 | | -0.100237 |
| 6 3 | 2 1 | 42 | | -0.038349 |
| 7 2 | 2 1 | 26 | | -0.038352 |
| 8 1 | 1 3 | 17 | | 0.131935 |
| 8 1 | 2 3 | 18 | | 0.047600 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659983 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.036696
Printed all double excitations greater than 0.196605
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= 0.727497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279468 7.604700
2 0.308888 8.405268
3 0.729861 19.860516
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= 0.729861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.279453 7.604307
2 0.308870 8.404789
3 0.729786 19.858482
Converged root to diff. 0.000075 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.746085158506872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2860 %
Double Excitation Contribution (+/-): 0.1185 % / 0.5955 %
||T1||/||T2|| : 11.7924
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 | | 0.684112 |
| 7 2 | 1 1 | 25 | | 0.684112 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004347 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004347 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005715 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004321 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003491 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003491 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005182 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006096 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004492 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009905 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007946 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006766 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004294 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005783 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009905 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004202 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007946 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004974 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006766 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004294 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005182 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006096 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004492 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005715 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004321 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004380 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010105 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004877 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004802 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004276 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004921 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004186 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004319 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003679 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004208 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007457 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004068 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004583 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004504 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003676 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009449 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004096 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004996 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005551 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003390 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004566 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012177 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004309 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004333 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010245 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006743 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004236 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004380 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004276 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010105 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004877 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004802 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007457 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004068 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004921 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004186 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004319 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003679 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004208 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004583 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004504 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003676 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010245 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004996 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005551 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003390 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006743 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009449 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004096 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004566 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012177 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004309 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004333 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004236 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004706 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005453 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003428 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004432 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005731 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006789 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003644 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004440 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004298 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.005041 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006206 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004274 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003510 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005427 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003654 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006825 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006013 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004213 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004706 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005453 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003428 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006825 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006013 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003644 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004440 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.005041 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006206 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005783 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004202 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004432 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004974 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005731 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004274 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003510 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005427 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006789 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004298 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004213 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003654 |
+=============================================================================+
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 : 2
-------------------------------------------------------------
Excitation Energy : 8.4048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7720 %
Double Excitation Contribution (+/-): 0.1457 % / 1.0823 %
||T1||/||T2|| : 8.9683
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 | | -0.686120 |
| 7 2 | 1 1 | 25 | | 0.686120 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.035066 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024004 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.035066 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4315 %
Double Excitation Contribution (+/-): 0.7962 % / 95.7723 %
||T1||/||T2|| : 0.1885
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 | | -0.101461 |
| 6 3 | 2 1 | 42 | | -0.039521 |
| 7 2 | 2 1 | 26 | | -0.039521 |
| 8 1 | 1 3 | 17 | | 0.132691 |
| 8 1 | 2 3 | 18 | | 0.047666 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.659705 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.659705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.037049
Printed all double excitations greater than 0.196539
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= 0.308870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281832 7.669034
2 0.312020 8.490490
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= 0.312020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281818 7.668670
2 0.312004 8.490049
Converged root to diff. 0.000016 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.163867393244161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2931 %
Double Excitation Contribution (+/-): 0.1165 % / 0.5904 %
||T1||/||T2|| : 11.8519
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 | | 0.683918 |
| 7 2 | 1 1 | 25 | | 0.683918 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004339 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004339 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005676 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004311 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005231 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006170 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004538 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009855 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006791 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004326 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005586 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009855 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004140 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004875 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006791 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004326 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005231 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006170 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004538 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005676 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004311 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010032 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004869 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004262 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004879 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004139 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004302 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004193 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007368 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004514 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004430 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003664 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009315 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004052 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005533 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003366 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003378 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004427 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012053 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004273 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004297 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010166 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006727 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004215 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004262 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010032 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004869 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007368 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004879 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004139 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004302 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004193 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004514 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004430 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003664 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010166 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005533 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003366 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003378 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006727 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009315 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004052 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004427 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012053 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004273 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004297 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004215 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004674 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005416 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004500 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006694 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003546 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004389 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004269 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004941 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006162 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004264 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003424 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005326 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003633 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006586 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006067 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004160 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004674 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005416 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006586 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006067 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003546 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004389 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004941 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006162 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005586 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004140 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004500 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004875 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004264 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003424 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005326 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006694 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004269 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004160 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8038 %
Double Excitation Contribution (+/-): 0.1434 % / 1.0528 %
||T1||/||T2|| : 9.0882
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 | | -0.686032 |
| 7 2 | 1 1 | 25 | | 0.686032 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.033674 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.023664 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033674 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.023664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021875
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281960 7.672516
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281959 7.672500
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.193911754801761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2936 %
Double Excitation Contribution (+/-): 0.1164 % / 0.5900 %
||T1||/||T2|| : 11.8556
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 | | 0.683912 |
| 7 2 | 1 1 | 25 | | 0.683912 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | -0.004338 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | -0.004338 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005674 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004310 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003493 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003493 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005233 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.006172 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | -0.004540 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.009852 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007973 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | -0.006792 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004327 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005574 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.009852 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004138 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007973 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.004870 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | -0.006792 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004327 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005233 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.006172 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | -0.004540 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005674 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004310 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004378 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010029 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.004868 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004791 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.004261 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004877 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.004136 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.004301 |
| 2 3 5 1 | 3 1 2 2 | 102 16 | (-) 13712 | 0.003674 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.004192 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.007364 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.004067 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004509 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.004426 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003663 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009309 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004050 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | 0.004992 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.005531 |
| 5 4 2 2 | 26 5 1 1 | 74 50 | (-) 17560 | 0.003365 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003376 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.004422 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.012048 |
| 2 4 5 2 | 13 5 2 1 | 112 50 | (-) 17598 | -0.004271 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004295 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010162 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006726 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.004213 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004378 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.004261 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010029 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.004868 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004791 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.007364 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.004067 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004877 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.004136 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.004301 |
| 3 2 5 1 | 3 1 2 2 | 102 16 | (-) 26480 | 0.003674 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.004192 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004509 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.004426 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003663 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010162 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | 0.004992 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.005531 |
| 8 1 2 2 | 2 13 1 1 | 50 58 | (-) 31216 | -0.003365 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003376 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006726 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009309 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004050 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | 0.004422 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.012048 |
| 3 1 5 2 | 12 13 1 1 | 96 58 | (-) 31262 | -0.004271 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004295 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.004213 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004672 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005415 |
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | -0.003423 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004502 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005723 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006687 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.003539 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | -0.004387 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004267 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.004937 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006160 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | -0.004263 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (+) 41666 | 0.003418 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.005320 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | -0.003631 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.006574 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006068 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004157 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004672 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005415 |
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | 0.003423 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.006574 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006068 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.003539 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | 0.004387 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.004937 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006160 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005574 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004138 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004502 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.004870 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005723 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | 0.004263 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (+) 44338 | 0.003418 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.005320 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006687 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004267 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004157 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | -0.003631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.003362
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.9670813572
Total MP2 energy: -109.4606567858
Total CC2 energy: -109.4706196865
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5729122 | 15.58973 | 125739.699 | 94.12 |
| ^1Ag | 2 | 0.6761234 | 18.39825 | 148391.929 | 95.55 |
| ^1Ag | 3 | 0.6830940 | 18.58793 | 149921.793 | 96.94 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5390021 | 14.66699 | 118297.283 | 98.17 |
| ^3Ag | 2 | 0.6597624 | 17.95305 | 144801.116 | 98.86 |
| ^3Ag | 3 | 0.6678379 | 18.17279 | 146573.478 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 |
| ^1B3u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 |
| ^1B3u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 |
| ^3B3u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 |
| ^3B3u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4995995 | 13.59480 | 109649.424 | 91.44 |
| ^1B2u | 2 | 0.6144743 | 16.72070 | 134861.517 | 96.68 |
| ^1B2u | 3 | 0.6329601 | 17.22372 | 138918.678 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4096888 | 11.14820 | 89916.307 | 98.21 |
| ^3B2u | 2 | 0.5938002 | 16.15812 | 130324.074 | 98.90 |
| ^3B2u | 3 | 0.6311039 | 17.17321 | 138511.288 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6830943 | 18.58794 | 149921.865 | 96.45 |
| ^1B1g | 2 | 0.6883326 | 18.73048 | 151071.538 | 96.69 |
| ^1B1g | 3 | 0.9652647 | 26.26619 | 211851.101 | 94.55 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6765567 | 18.41004 | 148487.020 | 99.03 |
| ^3B1g | 2 | 0.6887378 | 18.74151 | 151160.474 | 98.91 |
| ^3B1g | 3 | 0.9606637 | 26.14099 | 210841.311 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3616116 | 9.83995 | 79364.581 | 97.62 |
| ^1B1u | 2 | 0.5377821 | 14.63380 | 118029.531 | 97.02 |
| ^1B1u | 3 | 0.5841218 | 15.89476 | 128199.917 | 94.03 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2614835 | 7.11533 | 57388.987 | 99.48 |
| ^3B1u | 2 | 0.3025632 | 8.23316 | 66404.952 | 99.44 |
| ^3B1u | 3 | 0.5671281 | 15.43234 | 124470.228 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 |
| ^1B2g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 |
| ^1B2g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 |
| ^3B2g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 |
| ^3B2g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3172343 | 8.63239 | 69624.891 | 94.98 |
| ^1B3g | 2 | 0.6537322 | 17.78896 | 143477.623 | 96.38 |
| ^1B3g | 3 | 0.7589762 | 20.65279 | 166576.028 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2738175 | 7.45095 | 60096.002 | 98.72 |
| ^3B3g | 2 | 0.6410822 | 17.44474 | 140701.289 | 98.87 |
| ^3B3g | 3 | 0.7509848 | 20.43534 | 164822.115 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3400137 | 9.25224 | 74624.377 | 97.99 |
| ^1Au | 2 | 0.3616116 | 9.83995 | 79364.582 | 97.62 |
| ^1Au | 3 | 0.8224027 | 22.37871 | 180496.520 | 95.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3025628 | 8.23315 | 66404.857 | 99.44 |
| ^3Au | 2 | 0.3388766 | 9.22130 | 74374.813 | 99.27 |
| ^3Au | 3 | 0.8155208 | 22.19145 | 178986.129 | 98.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8977074579
2 ^1Ag -108.7944963048
3 ^1Ag -108.7875257312
1 ^3Ag -108.9316175993
2 ^3Ag -108.8108572490
3 ^3Ag -108.8027817742
1 ^1B3u -108.9710201457
2 ^1B3u -108.8561453984
3 ^1B3u -108.8376596109
1 ^3B3u -109.0609308438
2 ^3B3u -108.8768195096
3 ^3B3u -108.8395158164
1 ^1B2u -108.9710201457
2 ^1B2u -108.8561453984
3 ^1B2u -108.8376596109
1 ^3B2u -109.0609308438
2 ^3B2u -108.8768195096
3 ^3B2u -108.8395158164
1 ^1B1g -108.7875253998
2 ^1B1g -108.7822871075
3 ^1B1g -108.5053550355
1 ^3B1g -108.7940630358
2 ^3B1g -108.7818818814
3 ^3B1g -108.5099559804
1 ^1B1u -109.1090080472
2 ^1B1u -108.9328375667
3 ^1B1u -108.8864978778
1 ^3B1u -109.2091362208
2 ^3B1u -109.1680564602
3 ^3B1u -108.9034915940
1 ^1B2g -109.1533853382
2 ^1B2g -108.8168875303
3 ^1B2g -108.7116434486
1 ^3B2g -109.1968021532
2 ^3B2g -108.8295374376
3 ^3B2g -108.7196348651
1 ^1B3g -109.1533853382
2 ^1B3g -108.8168875303
3 ^1B3g -108.7116434486
1 ^3B3g -109.1968021532
2 ^3B3g -108.8295374376
3 ^3B3g -108.7196348651
1 ^1Au -109.1306060033
2 ^1Au -109.1090080424
3 ^1Au -108.6482170225
1 ^3Au -109.1680568922
2 ^3Au -109.1317430988
3 ^3Au -108.6550988679
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.4706196865
Total CCSD energy: -109.4502265954
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5821643 | 15.84150 | 127770.291 | 93.55 |
| ^1Ag | 2 | 0.6605142 | 17.97351 | 144966.104 | 59.23 |
| ^1Ag | 3 | 0.6628177 | 18.03619 | 145471.661 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5462298 | 14.86367 | 119883.582 | 98.43 |
| ^3Ag | 2 | 0.6486908 | 17.65177 | 142371.174 | 98.79 |
| ^3Ag | 3 | 0.6680312 | 18.17805 | 146615.899 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 |
| ^1B3u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 |
| ^1B3u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 |
| ^3B3u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 |
| ^3B3u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4855655 | 13.21291 | 106569.302 | 83.68 |
| ^1B2u | 2 | 0.6026077 | 16.39779 | 132257.111 | 95.96 |
| ^1B2u | 3 | 0.6397577 | 17.40869 | 140410.584 | 93.56 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4037296 | 10.98604 | 88608.407 | 97.82 |
| ^3B2u | 2 | 0.5834524 | 15.87655 | 128053.008 | 98.91 |
| ^3B2u | 3 | 0.6304277 | 17.15481 | 138362.878 | 96.38 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6628176 | 18.03618 | 145471.646 | 92.03 |
| ^1B1g | 2 | 0.6707757 | 18.25274 | 147218.255 | 94.18 |
| ^1B1g | 3 | 0.7735169 | 21.04847 | 169767.342 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6575297 | 17.89229 | 144311.086 | 94.55 |
| ^3B1g | 2 | 0.6686458 | 18.19478 | 146750.794 | 97.35 |
| ^3B1g | 3 | 0.6778271 | 18.44461 | 148765.847 | 38.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3414586 | 9.29156 | 74941.506 | 96.33 |
| ^1B1u | 2 | 0.5367304 | 14.60518 | 117798.711 | 96.27 |
| ^1B1u | 3 | 0.5969014 | 16.24251 | 131004.717 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2360585 | 6.42348 | 51808.855 | 99.41 |
| ^3B1u | 2 | 0.2828265 | 7.69610 | 62073.249 | 99.36 |
| ^3B1u | 3 | 0.5751544 | 15.65075 | 126231.790 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 |
| ^1B2g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 |
| ^1B2g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 |
| ^3B2g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 |
| ^3B2g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3155131 | 8.58555 | 69247.118 | 94.21 |
| ^1B3g | 2 | 0.6420416 | 17.47084 | 140911.845 | 95.45 |
| ^1B3g | 3 | 0.7622352 | 20.74148 | 167291.295 | 93.37 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2683902 | 7.30327 | 58904.844 | 98.72 |
| ^3B3g | 2 | 0.6293836 | 17.12640 | 138133.734 | 98.71 |
| ^3B3g | 3 | 0.7456556 | 20.29032 | 163652.487 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3236855 | 8.80793 | 71040.745 | 97.39 |
| ^1Au | 2 | 0.3414589 | 9.29157 | 74941.559 | 96.33 |
| ^1Au | 3 | 0.8059289 | 21.93044 | 176880.936 | 92.98 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2828262 | 7.69609 | 62073.170 | 99.36 |
| ^3Au | 2 | 0.3171898 | 8.63117 | 69615.113 | 98.98 |
| ^3Au | 3 | 0.7998678 | 21.76551 | 175550.695 | 98.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8680623067
2 ^1Ag -108.7897124179
3 ^1Ag -108.7874089339
1 ^3Ag -108.9039967982
2 ^3Ag -108.8015357901
3 ^3Ag -108.7821953996
1 ^1B3u -108.9646611245
2 ^1B3u -108.8476188535
3 ^1B3u -108.8104688946
1 ^3B3u -109.0464969841
2 ^3B3u -108.8667741571
3 ^3B3u -108.8197989318
1 ^1B2u -108.9646611245
2 ^1B2u -108.8476188535
3 ^1B2u -108.8104688946
1 ^3B2u -109.0464969841
2 ^3B2u -108.8667741571
3 ^3B2u -108.8197989318
1 ^1B1g -108.7874090005
2 ^1B1g -108.7794508621
3 ^1B1g -108.6767096609
1 ^3B1g -108.7926968998
2 ^3B1g -108.7815807709
3 ^3B1g -108.7723995141
1 ^1B1u -109.1087679653
2 ^1B1u -108.9134961710
3 ^1B1u -108.8533251776
1 ^3B1u -109.2141680811
2 ^3B1u -109.1674000614
3 ^3B1u -108.8750722350
1 ^1B2g -109.1347135073
2 ^1B2g -108.8081849823
3 ^1B2g -108.6879913630
1 ^3B2g -109.1818363770
2 ^3B2g -108.8208429898
3 ^3B2g -108.7045709918
1 ^1B3g -109.1347135073
2 ^1B3g -108.8081849823
3 ^1B3g -108.6879913630
1 ^3B3g -109.1818363770
2 ^3B3g -108.8208429898
3 ^3B3g -108.7045709918
1 ^1Au -109.1265411407
2 ^1Au -109.1087677254
3 ^1Au -108.6442977434
1 ^3Au -109.1674004181
2 ^3Au -109.1330367967
3 ^3Au -108.6503587674
Total SCF energy: -108.9670813572
Total RSTAR energy: -109.4502265954
Total CC3 energy: -109.4758709659
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5695400 | 15.49797 | 124999.581 | 61.82 |
| ^1Ag | 2 | 0.5819654 | 15.83608 | 127726.643 | 49.83 |
| ^1Ag | 3 | 0.6450668 | 17.55316 | 141575.797 | 68.19 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5396708 | 14.68519 | 118444.053 | 97.96 |
| ^3Ag | 2 | 0.6370076 | 17.33386 | 139807.012 | 98.15 |
| ^3Ag | 3 | 0.6608674 | 17.98312 | 145043.627 | 97.73 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 |
| ^1B3u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 |
| ^1B3u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 |
| ^3B3u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 |
| ^3B3u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4700937 | 12.79190 | 103173.634 | 71.07 |
| ^1B2u | 2 | 0.5885782 | 16.01603 | 129177.989 | 94.78 |
| ^1B2u | 3 | 0.6297725 | 17.13698 | 138219.088 | 85.78 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.4004980 | 10.89810 | 87899.140 | 96.58 |
| ^3B2u | 2 | 0.5712067 | 15.54332 | 125365.376 | 97.89 |
| ^3B2u | 3 | 0.5723520 | 15.57449 | 125616.744 | 63.92 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6450649 | 17.55311 | 141575.374 | 55.41 |
| ^1B1g | 2 | 0.6511440 | 17.71853 | 142909.590 | 27.86 |
| ^1B1g | 3 | 0.6549509 | 17.82212 | 143745.113 | 88.42 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.5801557 | 15.78684 | 127329.456 | 3.95 |
| ^3B1g | 2 | 0.6194434 | 16.85591 | 135952.111 | 9.26 |
| ^3B1g | 3 | 0.6347850 | 17.27338 | 139319.204 | 42.11 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.3359302 | 9.14113 | 73728.163 | 95.88 |
| ^1B1u | 2 | 0.5052332 | 13.74809 | 110885.869 | 95.86 |
| ^1B1u | 3 | 0.5892523 | 16.03437 | 129325.935 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.2378095 | 6.47113 | 52193.147 | 99.34 |
| ^3B1u | 2 | 0.2819588 | 7.67249 | 61882.806 | 99.29 |
| ^3B1u | 3 | 0.5676747 | 15.44721 | 124590.184 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 |
| ^1B2g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 |
| ^1B2g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 |
| ^3B2g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 |
| ^3B2g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.3126755 | 8.50833 | 68624.330 | 92.61 |
| ^1B3g | 2 | 0.6275453 | 17.07638 | 137730.275 | 94.01 |
| ^1B3g | 3 | 0.7505060 | 20.42231 | 164717.033 | 78.42 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2662883 | 7.24607 | 58443.518 | 98.41 |
| ^3B3g | 2 | 0.6161167 | 16.76539 | 135221.981 | 98.24 |
| ^3B3g | 3 | 0.7183171 | 19.54640 | 157652.369 | 45.63 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3197103 | 8.69976 | 70168.308 | 97.26 |
| ^1Au | 2 | 0.3359311 | 9.14115 | 73728.365 | 95.89 |
| ^1Au | 3 | 0.7898347 | 21.49250 | 173348.683 | 89.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2819592 | 7.67250 | 61882.893 | 99.29 |
| ^3Au | 2 | 0.3120036 | 8.49005 | 68476.868 | 98.80 |
| ^3Au | 3 | 0.7297858 | 19.85848 | 160169.470 | 3.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9063309609
2 ^1Ag -108.8939055534
3 ^1Ag -108.8308041647
1 ^3Ag -108.9362001474
2 ^3Ag -108.8388633435
3 ^3Ag -108.8150035669
1 ^1B3u -109.0057772975
2 ^1B3u -108.8872927346
3 ^1B3u -108.8460984575
1 ^3B3u -109.0753730107
2 ^3B3u -108.9046642781
3 ^3B3u -108.9035189593
1 ^1B2u -109.0057772975
2 ^1B2u -108.8872927346
3 ^1B2u -108.8460984575
1 ^3B2u -109.0753730107
2 ^3B2u -108.9046642781
3 ^3B2u -108.9035189593
1 ^1B1g -108.8308060929
2 ^1B1g -108.8247269564
3 ^1B1g -108.8209200353
1 ^3B1g -108.8957152698
2 ^3B1g -108.8564275647
3 ^3B1g -108.8410859612
1 ^1B1u -109.1399407359
2 ^1B1u -108.9706377664
3 ^1B1u -108.8866186451
1 ^3B1u -109.2380614863
2 ^3B1u -109.1939121541
3 ^3B1u -108.9081963128
1 ^1B2g -109.1631955084
2 ^1B2g -108.8483256533
3 ^1B2g -108.7253649328
1 ^3B2g -109.2095827019
2 ^3B2g -108.8597542795
3 ^3B2g -108.7575539125
1 ^1B3g -109.1631955084
2 ^1B3g -108.8483256533
3 ^1B3g -108.7253649328
1 ^3B3g -109.2095827019
2 ^3B3g -108.8597542795
3 ^3B3g -108.7575539125
1 ^1Au -109.1561606268
2 ^1Au -109.1399398164
3 ^1Au -108.6860362430
1 ^3Au -109.1939117548
2 ^3Au -109.1638673932
3 ^3Au -108.7460851585
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 137971.170 65611.417
Date and time (Linux) : Thu Jan 23 17:04:33 2020
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 38 hours 19 minutes 35 seconds
Total wall time used in DALTON: 18 hours 13 minutes 33 seconds
Date and time (Linux) : Thu Jan 23 17:04:33 2020
Host name : nazare087.cluster
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