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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 23:43:39 2020
Host name : nazare080.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.600
*******************************************************************
*********** 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 1.30000000 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 1.3000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000
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: 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.253859 0.000000 1.000000 0.000000
IC 13.253859 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38130.71 MHz ( 1.271903 cm-1)
@ Nuclear repulsion energy : 18.846153846154 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 2.40 seconds
Total CPU time used in HERMIT: 2.58 seconds
Total wall time used in HERMIT: 0.65 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.676106 -1.258018 -0.521574
Huckel EHT eigenvalues for symmetry : 2
-0.603900
Huckel EHT eigenvalues for symmetry : 3
-0.603900
Huckel EHT eigenvalues for symmetry : 5
-15.676958 -0.844796 -0.300148
Huckel EHT eigenvalues for symmetry : 6
-0.413500
Huckel EHT eigenvalues for symmetry : 7
-0.413500
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.630109983 2.15D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013400
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.806463347 3.79D-01 -1.76D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.008828
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.813165410 8.31D-02 -6.70D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011133
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.813783444 1.78D-02 -6.18D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010501
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 5 -108.813815990 3.54D-03 -3.25D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010647
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.813817471 4.67D-04 -1.48D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010617
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.813817492 4.10D-05 -2.14D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010619
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.813817492 6.65D-06 -1.73D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010619
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.813817492 8.58D-07 -5.40D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.813817492189 8.58D-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 -15.76395073 -1.29351925 -0.60111808 0.27032379 0.40448572
0.77067783 1.12241915 1.25948545 1.62784985 2.46025560
2.88522450 2.93407384 2.98712341 3.25456898 4.16769461
6.52861672 6.66124724 7.07156767 7.10696218 8.78773679
8.81578131 8.88546283 9.29206765
2 B3u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
25.88427574
3 B2u -0.51956150 0.37184974 0.94369274 1.36331990 2.50684845
2.52797968 3.14482095 3.39274197 6.81227556 6.92948207
8.63886975 8.71067571 9.13194438 9.53512393 10.90817637
25.88427574
4 B1g 0.77067783 2.46025560 2.93407384 6.66124724 7.07156767
8.78773679 8.88546283 10.51497653
5 B1u -15.76286722 -0.86140520 0.26624123 0.48400488 0.60670954
1.07163668 1.22121045 1.43954426 2.79166499 2.93779119
3.07169726 3.13799661 3.36564444 4.80531695 5.19146234
6.85382492 7.17899552 7.67710917 8.30362626 8.95452672
9.12008555 9.43007631
6 B2g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
26.13380662
7 B3g 0.04014211 0.47589592 1.34804362 1.59746309 2.82255321
3.11794892 3.34129016 4.29684386 7.53003263 8.38890735
8.64410089 8.83799906 9.28729418 10.78353141 14.78243133
26.13380662
8 Au 1.07163668 3.07169726 3.36564444 7.17899552 8.30362626
9.12008555 9.43007631 11.24383447
E(LUMO) : 0.04014211 au (symmetry 7)
- E(HOMO) : -0.51956150 au (symmetry 2)
------------------------------------------
gap : 0.55970361 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.567 0.291
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.813817492189
@ Nuclear repulsion: 18.846153846154
@ Electronic energy: -127.659971338343
@ Final gradient norm: 0.000000857955
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.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 0.7088 -0.0078 0.0034 0.0905 0.0095 0.0000 0.2140
2 N :s 0.0060 0.6352 0.2304 0.0903 0.0261 0.0000 1.2644
3 N :s 0.0012 0.0075 -0.0174 -0.7874 -0.1465 0.0000 -1.9217
4 N :s -0.0056 -0.0322 0.0267 -0.2283 -0.1043 -0.0000 1.4771
5 N :s -0.0029 -0.0844 0.1601 3.2077 0.2964 -0.0000 3.7293
6 N :pz -0.0096 -0.2103 0.6786 -0.1252 0.1987 0.0000 0.0089
7 N :pz 0.0054 0.0009 -0.0092 0.1185 -0.7976 0.0000 -0.4087
8 N :pz 0.0053 0.0304 -0.0280 -0.5553 3.5210 -0.0000 1.7682
9 N :pz 0.0023 0.0378 -0.0474 0.1487 -1.6587 0.0000 -0.7205
10 N :dxx -0.0006 0.0008 0.0012 -0.0305 -0.0046 0.0792 -0.0798
11 N :dyy -0.0006 0.0008 0.0012 -0.0305 -0.0046 -0.0792 -0.0798
12 N :dzz -0.0009 0.0036 -0.0021 -0.0293 -0.0025 -0.0000 -0.0357
13 N :dxx 0.0013 -0.0059 0.0011 -0.0491 0.0098 -0.3532 -0.0838
14 N :dyy 0.0013 -0.0059 0.0011 -0.0491 0.0098 0.3532 -0.0838
15 N :dzz 0.0029 0.0067 -0.0148 -0.0711 -0.0694 0.0000 -0.2757
16 N :dxx 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 0.3469 -1.3434
17 N :dyy 0.0004 -0.0007 -0.0087 -0.5847 -0.1394 -0.3469 -1.3434
18 N :dzz 0.0004 0.0106 -0.0210 -0.5946 -0.0709 -0.0000 -0.9360
19 N :fxxz -0.0003 -0.0001 0.0001 0.0041 -0.0222 -0.0012 -0.0087
20 N :fyyz -0.0003 -0.0001 0.0001 0.0041 -0.0222 0.0012 -0.0087
21 N :fzzz -0.0002 -0.0011 0.0009 0.0038 -0.0181 0.0000 -0.0068
22 N :fxxz -0.0001 0.0001 -0.0015 0.0525 -0.3772 -0.0005 -0.1883
23 N :fyyz -0.0001 0.0001 -0.0015 0.0525 -0.3772 0.0005 -0.1883
24 N :fzzz -0.0003 -0.0033 0.0014 0.0608 -0.3831 0.0000 -0.1968
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 0.0335 -0.0254
26 N :g500 -0.0003 0.0009 -0.0001 -0.0183 -0.0040 0.0000 -0.0508
27 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 0.0333 -0.0410
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0020 -0.0335 -0.0254
29 N :g500 -0.0005 0.0006 0.0003 -0.0175 -0.0051 -0.0333 -0.0410
Orbital 8 9 10 11 12 13
1 N :s -0.0994 -0.0529 0.0000 0.2182 0.0000 -0.3541
2 N :s -0.6281 -0.2825 0.0000 0.6762 0.0000 -0.7197
3 N :s 0.7557 0.6128 -0.0000 -2.7935 0.0000 4.4706
4 N :s -1.4633 -2.1906 0.0000 3.7799 -0.0000 -7.5336
5 N :s -0.7428 0.2413 0.0000 2.1642 0.0000 -2.1954
6 N :pz -0.4446 0.4721 -0.0000 -0.2890 -0.0000 -0.0523
7 N :pz -1.4440 2.2732 -0.0000 -0.5034 -0.0000 -0.2332
8 N :pz 6.4329 -8.6756 0.0000 2.6948 0.0000 1.4274
9 N :pz -1.3219 0.2861 -0.0000 -0.5989 -0.0000 -0.3321
10 N :dxx 0.0040 -0.0172 -0.0593 -0.1244 -0.1809 0.1214
11 N :dyy 0.0040 -0.0172 0.0593 -0.1244 0.1809 0.1214
12 N :dzz 0.0738 0.0845 0.0000 -0.0076 0.0000 0.1811
13 N :dxx 0.1547 0.2077 0.3768 0.1925 1.2530 0.5408
14 N :dyy 0.1547 0.2077 -0.3768 0.1925 -1.2530 0.5408
15 N :dzz -0.1649 -0.2380 -0.0000 -1.0565 -0.0000 -0.0659
16 N :dxx 0.1306 -0.1061 -0.1325 -1.1041 -0.2637 0.9951
17 N :dyy 0.1306 -0.1061 0.1325 -1.1041 0.2637 0.9951
18 N :dzz 0.9098 0.8626 -0.0000 -0.3995 0.0000 1.5171
19 N :fxxz -0.0399 0.0508 0.0299 -0.0180 -0.0101 -0.0168
20 N :fyyz -0.0399 0.0508 -0.0299 -0.0180 0.0101 -0.0168
21 N :fzzz -0.0297 0.0529 -0.0000 0.0019 -0.0000 -0.0065
22 N :fxxz -0.6657 1.0321 -0.3101 -0.3198 0.0915 -0.1429
23 N :fyyz -0.6657 1.0321 0.3101 -0.3198 -0.0915 -0.1429
24 N :fzzz -0.7117 1.0388 -0.0000 -0.3082 -0.0000 -0.2235
25 N :g500 0.0005 -0.0075 -0.0277 -0.0467 -0.0874 0.0359
26 N :g500 0.0011 -0.0151 -0.0000 -0.0934 -0.0000 0.0719
27 N :g500 0.0159 0.0253 -0.0293 -0.0552 -0.0804 0.0943
28 N :g500 0.0005 -0.0075 0.0277 -0.0467 0.0874 0.0359
29 N :g500 0.0159 0.0253 0.0293 -0.0552 0.0804 0.0943
30 N :g500 0.0258 0.0278 0.0000 0.0108 0.0000 0.0640
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
2 N :px -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
3 N :px -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
4 N :px 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
5 N :dxz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
6 N :dxz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
7 N :dxz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
8 N :fxxx 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
9 N :fxyy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
10 N :fxzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
11 N :fxxx 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
12 N :fxyy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
13 N :fxzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
Orbital 8 9 10 11
1 N :px 0.0225 -0.0000 -0.5611 -4.0546
2 N :px 0.2416 0.0000 -0.0123 0.5647
3 N :px -0.7704 0.0000 1.2435 5.2361
4 N :px -0.0033 0.0000 0.0604 0.8199
5 N :dxz 0.2033 0.0000 -0.3662 0.3079
6 N :dxz -1.5375 -0.0000 1.9505 -1.1883
7 N :dxz 0.5116 0.0000 -0.2195 0.0970
8 N :fxxx -0.0028 -0.0022 -0.0417 0.1610
9 N :fxyy -0.0028 0.0067 -0.0417 0.1610
10 N :fxzz 0.0438 -0.0000 0.1794 0.0126
11 N :fxxx 0.2380 -0.0098 -0.1243 -0.5286
12 N :fxyy 0.2380 0.0294 -0.1243 -0.5286
13 N :fxzz -0.2782 -0.0000 -0.2023 -0.4506
14 N :g500 0.0976 -0.1397 -0.0592 0.1187
15 N :g500 0.0976 0.4192 -0.0592 0.1187
16 N :g500 0.0713 0.0000 -0.3713 0.1236
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6187 -0.3245 -0.1527 -0.7841 -0.0000 0.2621 -0.7214
2 N :py -0.0040 0.8036 0.2451 -2.3147 0.0000 -0.1105 2.0856
3 N :py -0.0270 -3.4926 -1.1016 9.4612 0.0000 0.5611 -9.1465
4 N :py 0.0181 1.1697 0.1930 -0.7992 0.0000 -0.1461 0.8131
5 N :dyz -0.0047 0.0172 -0.1432 -0.0088 -0.0000 -0.2555 -0.0467
6 N :dyz -0.0102 -0.0609 0.6007 0.0552 0.0000 1.7654 0.3905
7 N :dyz -0.0303 0.0423 -0.7124 0.0660 -0.0000 -0.4894 -0.1237
8 N :fxxy 0.0004 0.0219 0.0051 -0.0569 -0.0470 -0.0123 0.0767
9 N :fyyy 0.0004 0.0219 0.0051 -0.0569 0.0157 -0.0123 0.0767
10 N :fyzz 0.0014 0.0192 0.0091 -0.0526 -0.0000 0.0067 0.0796
11 N :fxxy 0.0020 0.3776 0.1124 -1.0648 0.4343 -0.0488 1.3369
12 N :fyyy 0.0020 0.3776 0.1124 -1.0648 -0.1448 -0.0488 1.3369
13 N :fyzz 0.0071 0.3758 0.0965 -1.0768 -0.0000 -0.3259 1.2579
14 N :g500 -0.0004 0.0063 -0.0566 -0.0046 -0.0064 -0.1182 -0.0248
15 N :g500 -0.0004 0.0063 -0.0566 -0.0046 0.0021 -0.1182 -0.0248
16 N :g500 -0.0013 0.0078 -0.0580 -0.0055 -0.0000 -0.1274 -0.0203
Orbital 8 9 10 11
1 N :py 0.0225 -0.0000 -0.5611 -4.0546
2 N :py 0.2416 -0.0000 -0.0123 0.5647
3 N :py -0.7704 0.0000 1.2435 5.2361
4 N :py -0.0033 -0.0000 0.0604 0.8199
5 N :dyz 0.2033 0.0000 -0.3662 0.3079
6 N :dyz -1.5375 -0.0000 1.9505 -1.1883
7 N :dyz 0.5116 0.0000 -0.2195 0.0970
8 N :fxxy -0.0028 0.0067 -0.0417 0.1610
9 N :fyyy -0.0028 -0.0022 -0.0417 0.1610
10 N :fyzz 0.0438 0.0000 0.1794 0.0126
11 N :fxxy 0.2380 0.0294 -0.1243 -0.5286
12 N :fyyy 0.2380 -0.0098 -0.1243 -0.5286
13 N :fyzz -0.2782 -0.0000 -0.2023 -0.4506
14 N :g500 0.0976 0.4192 -0.0592 0.1187
15 N :g500 0.0976 -0.1397 -0.0592 0.1187
16 N :g500 0.0713 0.0000 -0.3713 0.1236
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1585 0.1186 -0.3618 -0.1391 0.0000 1.4200 2.0275
2 N :dxy -0.7063 -0.7535 2.5061 0.4424 -0.0000 -5.2728 -7.5165
3 N :dxy 0.6937 0.2650 -0.5274 -0.0123 0.0000 0.4297 0.5632
4 N :fxyz -0.0024 -0.0598 -0.0203 -0.0803 -0.0000 -0.6809 0.4731
5 N :fxyz -0.0009 0.6202 0.1829 0.1117 0.0000 0.2648 -0.2156
6 N :g500 0.0670 0.0553 -0.1747 -0.1224 0.2033 0.5342 0.7468
7 N :g500 0.0670 0.0553 -0.1747 -0.1224 -0.2033 0.5342 0.7468
8 N :g500 0.0666 0.0586 -0.1609 0.3729 0.0000 0.5306 0.8170
Orbital 8
1 N :dxy -2.2905
2 N :dxy 13.9096
3 N :dxy -0.7346
5 N :fxyz 0.0258
6 N :g500 -1.5426
7 N :g500 -1.5426
8 N :g500 -1.5531
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7088 -0.0026 0.0369 0.0808 0.0536 -0.0000 -0.1629
2 N :s 0.0055 0.6812 -0.1686 0.4499 -0.1233 0.0000 -0.8609
3 N :s 0.0014 0.0106 -0.0684 -0.7021 -1.0865 -0.0000 0.7434
4 N :s -0.0043 0.0177 -0.6232 -1.2617 -0.9190 0.0000 2.0076
5 N :s -0.0035 -0.0023 -2.7259 7.1104 14.8850 0.0000 -0.0840
6 N :pz -0.0093 0.2489 0.1835 -0.6311 0.4701 -0.0000 -0.7043
7 N :pz 0.0062 -0.0023 0.0237 -0.0547 -0.1059 -0.0000 0.1830
8 N :pz 0.0013 -0.0281 0.3420 0.3196 -0.2182 0.0000 -2.4723
9 N :pz 0.0023 -0.0215 2.5155 -1.3279 -5.4412 -0.0000 -1.5415
10 N :dxx -0.0006 0.0023 -0.0089 -0.0226 -0.0314 0.0810 0.0349
11 N :dyy -0.0006 0.0023 -0.0089 -0.0226 -0.0314 -0.0810 0.0349
12 N :dzz -0.0010 0.0017 -0.0254 -0.0344 0.0002 -0.0000 0.0954
13 N :dxx 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 -0.3630 0.1053
14 N :dyy 0.0013 -0.0011 -0.0249 -0.0492 -0.0518 0.3630 0.1053
15 N :dzz 0.0033 -0.0073 0.0855 -0.0305 -0.1773 -0.0000 -0.2062
16 N :dxx 0.0005 0.0048 -0.0396 -0.6738 -1.1194 0.4876 0.5869
17 N :dyy 0.0005 0.0048 -0.0396 -0.6738 -1.1194 -0.4876 0.5869
18 N :dzz 0.0010 0.0021 -0.5347 -0.8973 -0.2570 -0.0000 2.2441
22 N :fxxz 0.0001 0.0015 0.0109 -0.0139 -0.0236 -0.0015 0.0713
23 N :fyyz 0.0001 0.0015 0.0109 -0.0139 -0.0236 0.0015 0.0713
24 N :fzzz 0.0000 0.0015 0.0751 0.0062 -0.1360 -0.0000 -0.1156
25 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 0.0328 0.0049
26 N :g500 -0.0003 0.0008 0.0000 -0.0138 -0.0258 0.0000 0.0098
27 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 0.0340 0.0388
28 N :g500 -0.0001 0.0004 0.0000 -0.0069 -0.0129 -0.0328 0.0049
29 N :g500 -0.0004 0.0010 -0.0096 -0.0171 -0.0112 -0.0340 0.0388
30 N :g500 -0.0003 0.0006 -0.0153 -0.0125 0.0095 -0.0000 0.0525
Orbital 8 9 10 11 12
1 N :s -0.1782 0.0751 0.0218 0.0000 -0.3999
2 N :s -1.1339 0.3263 0.1052 0.0000 -0.9210
3 N :s 2.7222 1.8066 -1.5801 0.0000 6.2937
4 N :s -2.2229 -7.7260 -0.2136 -0.0000 -9.1619
5 N :s -16.1373 -7.3495 4.4364 -0.0000 -10.1034
6 N :pz 0.2777 -0.6901 -0.0234 -0.0000 0.1586
7 N :pz -0.0527 -2.5954 -4.1749 0.0000 -0.3729
8 N :pz 1.9010 14.9041 16.5915 -0.0000 2.7819
9 N :pz 4.6898 3.3188 -1.2599 0.0000 1.9897
10 N :dxx 0.0746 0.0122 -0.0178 -0.1517 0.1699
11 N :dyy 0.0746 0.0122 -0.0178 0.1517 0.1699
12 N :dzz 0.0126 -0.1375 -0.0201 0.0000 0.1637
13 N :dxx 0.1512 -0.0412 -0.0779 1.1492 0.4394
14 N :dyy 0.1512 -0.0412 -0.0779 -1.1492 0.4394
15 N :dzz 0.4045 0.9920 -0.1108 -0.0000 0.5469
16 N :dxx 2.1804 0.6143 -1.1002 -0.3766 2.2345
17 N :dyy 2.1804 0.6143 -1.1002 0.3766 2.2345
18 N :dzz 0.2972 -2.9299 -1.6945 0.0000 1.3466
19 N :fxxz 0.0005 -0.0444 -0.1069 -0.0021 -0.0178
20 N :fyyz 0.0005 -0.0444 -0.1069 0.0021 -0.0178
21 N :fzzz -0.0078 -0.0489 -0.0709 0.0000 -0.0165
22 N :fxxz -0.0661 -0.9612 -1.4709 0.0142 -0.2555
23 N :fyyz -0.0661 -0.9612 -1.4709 -0.0142 -0.2555
24 N :fzzz 0.1285 -0.4871 -2.0168 0.0000 -0.1668
25 N :g500 0.0303 0.0240 -0.0143 -0.0705 0.0598
26 N :g500 0.0607 0.0479 -0.0287 -0.0000 0.1197
27 N :g500 0.0317 -0.0306 -0.0084 -0.0776 0.1141
28 N :g500 0.0303 0.0240 -0.0143 0.0705 0.0598
29 N :g500 0.0317 -0.0306 -0.0084 0.0776 0.1141
30 N :g500 -0.0134 -0.1174 -0.0023 0.0000 0.0477
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
2 N :px 0.0749 0.9126 -1.0094 -2.8355 -0.0000 1.1050 -2.6811
3 N :px -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
4 N :px 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
5 N :dxz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
6 N :dxz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
7 N :dxz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
8 N :fxxx 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
9 N :fxyy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
10 N :fxzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
11 N :fxxx 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
12 N :fxyy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
13 N :fxzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
Orbital 8 9 10
1 N :px 0.1550 -0.0000 -1.3718
2 N :px 0.5548 -0.0000 0.3889
3 N :px -2.6652 0.0000 0.7429
4 N :px -0.2817 -0.0000 -0.1337
5 N :dxz 0.0675 0.0000 0.9364
6 N :dxz 0.3304 -0.0000 -2.7135
7 N :dxz 1.4044 0.0000 1.2337
8 N :fxxx -0.0076 0.0143 0.0196
9 N :fxyy -0.0076 -0.0428 0.0196
10 N :fxzz 0.0706 0.0000 0.1446
11 N :fxxx 0.3324 0.0062 -0.0436
12 N :fxyy 0.3324 -0.0185 -0.0436
13 N :fxzz -0.7969 -0.0000 -0.6347
14 N :g500 0.0393 -0.1491 0.1195
15 N :g500 0.0393 0.4472 0.1195
16 N :g500 0.0306 0.0000 0.5117
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6656 -0.4349 -0.5162 -0.5338 -0.0000 -0.4120 0.5942
2 N :py 0.0749 0.9126 -1.0094 -2.8355 0.0000 1.1050 -2.6811
3 N :py -0.3532 -3.9440 4.0771 11.6325 0.0000 -4.7381 11.5918
4 N :py 0.3738 2.0858 -1.4330 -0.7481 -0.0000 1.1832 -0.6345
5 N :dyz 0.0002 -0.0154 0.1146 -0.0753 -0.0000 -0.1365 -0.0869
6 N :dyz 0.0169 0.0843 -0.5218 0.3759 0.0000 1.2863 0.8650
7 N :dyz 0.0065 -0.1178 1.5470 -1.3466 -0.0000 -1.4367 -1.4631
8 N :fxxy 0.0026 0.0232 -0.0281 -0.0608 -0.0468 0.0505 -0.0739
9 N :fyyy 0.0026 0.0232 -0.0281 -0.0608 0.0156 0.0505 -0.0739
10 N :fyzz 0.0015 0.0221 -0.0116 -0.0724 -0.0000 0.0111 -0.1134
11 N :fxxy 0.0392 0.4147 -0.4638 -1.2517 0.4805 0.6871 -1.5557
12 N :fyyy 0.0392 0.4147 -0.4638 -1.2517 -0.1602 0.6871 -1.5557
13 N :fyzz 0.0385 0.4399 -0.5965 -1.2005 -0.0000 1.1704 -1.0422
14 N :g500 -0.0006 -0.0059 0.0392 -0.0261 0.0055 -0.0559 -0.0332
15 N :g500 -0.0006 -0.0059 0.0392 -0.0261 -0.0018 -0.0559 -0.0332
16 N :g500 -0.0008 -0.0094 0.0551 -0.0332 -0.0000 -0.0979 -0.0592
Orbital 8 9 10
1 N :py 0.1550 0.0000 -1.3718
2 N :py 0.5548 -0.0000 0.3889
3 N :py -2.6652 0.0000 0.7429
4 N :py -0.2817 -0.0000 -0.1337
5 N :dyz 0.0675 0.0000 0.9364
6 N :dyz 0.3304 -0.0000 -2.7135
7 N :dyz 1.4044 0.0000 1.2337
8 N :fxxy -0.0076 -0.0428 0.0196
9 N :fyyy -0.0076 0.0143 0.0196
10 N :fyzz 0.0706 0.0000 0.1446
11 N :fxxy 0.3324 -0.0185 -0.0436
12 N :fyyy 0.3324 0.0062 -0.0436
13 N :fyzz -0.7969 -0.0000 -0.6347
14 N :g500 0.0393 0.4472 0.1195
15 N :g500 0.0393 -0.1491 0.1195
16 N :g500 0.0306 0.0000 0.5117
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 -0.3034 -0.0168 0.0000 -0.7217 0.5582 1.5158
2 N :dxy -0.7261 2.2984 0.0854 -0.0000 2.6386 -1.7765 -4.0206
3 N :dxy 0.9752 -0.7533 -0.3894 0.0000 -0.3428 0.3957 0.4397
4 N :fxyz 0.0023 -0.0043 -0.0859 -0.0000 0.2626 0.8096 -0.1636
5 N :fxyz -0.0030 0.0285 1.0078 0.0000 0.1143 -0.6280 0.2496
6 N :g500 0.0656 -0.1410 -0.0074 0.2049 -0.1905 0.1403 0.3900
7 N :g500 0.0656 -0.1410 -0.0074 -0.2049 -0.1905 0.1403 0.3900
8 N :g500 0.0681 -0.1552 0.0047 0.0000 -0.7341 0.3442 0.1332
Orbital 8
1 N :dxy -3.2179
2 N :dxy 17.3758
3 N :dxy -1.1894
5 N :fxyz -0.0772
6 N :g500 -1.8911
7 N :g500 -1.8911
8 N :g500 -1.7946
Total CPU time used in SIRIUS : 0.62 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Wed Jan 22 23:43:40 2020
Host name : nazare080.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7640
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7629
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.3126415380362602
Iter. 1: Coupled cluster CC2 energy : -109.3114109809872190
Iter. 2: Coupled cluster CC2 energy : -109.3298229734667188
Iter. 3: Coupled cluster CC2 energy : -109.3346408890726025
Iter. 4: Coupled cluster CC2 energy : -109.3345857714895146
Iter. 5: Coupled cluster CC2 energy : -109.3345948712814959
Iter. 6: Coupled cluster CC2 energy : -109.3346046108911338
Iter. 7: Coupled cluster CC2 energy : -109.3346067465733142
Iter. 8: Coupled cluster CC2 energy : -109.3346071855286255
Iter. 9: Coupled cluster CC2 energy : -109.3346069134863825
Iter. 10: Coupled cluster CC2 energy : -109.3346069279341179
Iter. 11: Coupled cluster CC2 energy : -109.3346068882077020
Iter. 12: Coupled cluster CC2 energy : -109.3346068860252700
CC2 energy converged to within 0.10D-07 is -109.334606886025
Final 2-norm of the CC vector function: 5.01778961D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total MP2 energy: -109.3126415380
Total CC2 energy: -109.3346068860
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5488332891 14.9345134961
2 0.6534562008 17.7814477446
3 0.6596495259 17.9499766939
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.785773596953590
@@ 1 2 -108.681150685216963
@@ 1 3 -108.674957360100009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2063 %
Double Excitation Contribution : 6.7937 %
||T1||/||T2|| : 3.7040
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.950300 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.058813 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.115377 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.115377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1554 %
Double Excitation Contribution : 4.8446 %
||T1||/||T2|| : 4.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.685146 |
| 3 3 | 1 1 | 70 | | -0.685146 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.068407 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.075860 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.068407 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.075860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7952 %
Double Excitation Contribution : 6.2048 %
||T1||/||T2|| : 3.8880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 29 | | 0.673231 |
| 2 2 | 1 1 | 55 | | 0.477182 |
| 3 3 | 1 1 | 70 | | 0.477182 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.052934 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.081882 |
| 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.076095 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.052934 |
| 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.076095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049819
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5233612623 14.2413843886
2 0.6318567010 17.1936954575
3 0.6492400667 17.6667209007
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.811245623742025
@@ 1 2 -108.702750184992183
@@ 1 3 -108.685366819281342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6533 %
Double Excitation Contribution (+/-): 0.8581 % / 1.4886 %
||T1||/||T2|| : 6.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.967087 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.042864 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.042864 |
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034840 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.056064 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.056064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030638
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4738 %
Double Excitation Contribution (+/-): 0.8200 % / 0.7063 %
||T1||/||T2|| : 8.0325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.638796 |
| 3 3 | 1 1 | 70 | | 0.638796 |
| 5 5 | 1 1 | 85 | | 0.318956 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.024906 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.044989 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | -0.025594 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | -0.025594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.198468
Printed all double excitations greater than 0.024708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4788 %
Double Excitation Contribution (+/-): 0.2836 % / 1.2376 %
||T1||/||T2|| : 8.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.696600 |
| 3 3 | 1 1 | 70 | | 0.696600 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031542 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.057306 |
| 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | 0.031730 |
| 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | 0.031730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4679758095 12.7342695538
2 0.5781851828 15.7332191549
3 0.6272889681 17.0694011211
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.866631076505527
@@ 2 2 -108.756421703180706
@@ 2 3 -108.707317917945289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2630 %
Double Excitation Contribution : 13.7370 %
||T1||/||T2|| : 2.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.906080 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170214 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.106888 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.086562 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.078439 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.185756
Printed all double excitations greater than 0.074127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2784 %
Double Excitation Contribution : 3.7216 %
||T1||/||T2|| : 5.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.972098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070191 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050487 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046546 |
| 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.041675 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.042980 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.040387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5389 %
Double Excitation Contribution : 6.4611 %
||T1||/||T2|| : 3.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.943601 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.064189 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.055920 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103540 |
| 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.062734 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.105025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901567934 10.6167064068
2 0.5595916787 15.2272641700
3 0.6216303794 16.9154230916
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.944450092645241
@@ 2 2 -108.775015207316230
@@ 2 3 -108.712976506581199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1373 %
Double Excitation Contribution (+/-): 0.7300 % / 2.1327 %
||T1||/||T2|| : 5.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.967731 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.057396 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075511 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.039709 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.038823 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.058148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.3634 % / 0.7813 %
||T1||/||T2|| : 9.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.960770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4415 %
Double Excitation Contribution (+/-): 0.8030 % / 1.7554 %
||T1||/||T2|| : 6.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.956739 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038711 |
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040869 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.033172 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052920 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031990
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4679758095 12.7342695538
2 0.5781851828 15.7332191549
3 0.6272889681 17.0694011211
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.866631076505527
@@ 3 2 -108.756421703180692
@@ 3 3 -108.707317917945289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2630 %
Double Excitation Contribution : 13.7370 %
||T1||/||T2|| : 2.5059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.906080 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209485 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.078439 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.086562 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106888 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.185756
Printed all double excitations greater than 0.074127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2784 %
Double Excitation Contribution : 3.7216 %
||T1||/||T2|| : 5.0863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.972098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050487 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070191 |
| 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.041675 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046546 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.040387 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.042980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196243
Printed all double excitations greater than 0.038583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5389 %
Double Excitation Contribution : 6.4611 %
||T1||/||T2|| : 3.8049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.943601 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.055920 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.064189 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.105025 |
| 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.062734 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.193431
Printed all double excitations greater than 0.050837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 66
Start vector guessed from diagonal
... selected element no. 40
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3901567934 10.6167064068
2 0.5595916787 15.2272641700
3 0.6216303794 16.9154230916
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.944450092645241
@@ 3 2 -108.775015207316216
@@ 3 3 -108.712976506581214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1373 %
Double Excitation Contribution (+/-): 0.7300 % / 2.1327 %
||T1||/||T2|| : 5.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.967731 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.058148 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.038823 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.039709 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075511 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.057396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8552 %
Double Excitation Contribution (+/-): 0.3634 % / 0.7813 %
||T1||/||T2|| : 9.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.960770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198852
Printed all double excitations greater than 0.021399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4415 %
Double Excitation Contribution (+/-): 0.8030 % / 1.7554 %
||T1||/||T2|| : 6.1714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.956739 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038711 |
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040869 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.033172 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051901 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197425
Printed all double excitations greater than 0.031990
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6534558970 17.7814394766
2 0.6595123524 17.9462440127
3 0.9607602893 26.1436173658
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.681150989059645
@@ 4 2 -108.675094533611571
@@ 4 3 -108.373846596726239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9111 %
Double Excitation Contribution : 6.0889 %
||T1||/||T2|| : 3.9273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680626 |
| 3 2 | 1 1 | 17 | | 0.680677 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.073659 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.054955 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.062277 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.062279 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.073656 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.054945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.193815
Printed all double excitations greater than 0.049351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4789 %
Double Excitation Contribution : 5.5211 %
||T1||/||T2|| : 4.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.682823 |
| 3 2 | 1 1 | 17 | | -0.682796 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.063044 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050332 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.063043 |
| 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.047419 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.063051 |
| 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.047415 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.063050 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.050328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194401
Printed all double excitations greater than 0.046994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2507 %
Double Excitation Contribution : 6.7493 %
||T1||/||T2|| : 3.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.963089 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.082970 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.063047 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.063048 |
| 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | -0.065147 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.103254 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.103254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.193133
Printed all double excitations greater than 0.051959
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6492398098 17.6667139097
2 0.6594847405 17.9454926531
3 0.9591425144 26.0995954703
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.685367076193387
@@ 4 2 -108.675122145572516
@@ 4 3 -108.375464371668002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.6667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4786 %
Double Excitation Contribution (+/-): 0.2836 % / 1.2378 %
||T1||/||T2|| : 8.0455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.696605 |
| 3 2 | 1 1 | 17 | | 0.696594 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.031522 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.025418 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.025803 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.025808 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.031528 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2447 %
Double Excitation Contribution (+/-): 0.2956 % / 1.4597 %
||T1||/||T2|| : 7.4814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.696300 |
| 3 2 | 1 1 | 17 | | 0.696313 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.038007 |
| 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.028315 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.038013 |
| 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.028313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198237
Printed all double excitations greater than 0.026497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8228 %
Double Excitation Contribution (+/-): 0.6968 % / 1.4804 %
||T1||/||T2|| : 6.7030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 9 | | 0.984298 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.040307 |
| 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.040307 |
| 7 5 2 1 | 9 18 1 1 | 25 18 | (-) 20475 | 0.030650 |
| 6 5 3 1 | 9 18 1 1 | 41 18 | (-) 20491 | 0.030650 |
| 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051867 |
| 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197811
Printed all double excitations greater than 0.029511
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834335999 7.7126205848
2 0.4232619255 11.5175428762
3 0.5500865723 14.9686170667
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.051173286128702
@@ 5 2 -108.911344960525241
@@ 5 3 -108.784520313756957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2644 %
Double Excitation Contribution : 2.7356 %
||T1||/||T2|| : 5.9628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.689618 |
| 7 3 | 1 1 | 73 | | -0.689618 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.033204 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.033204 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.038487 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.038487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197245
Printed all double excitations greater than 0.033079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6405 %
Double Excitation Contribution : 3.3595 %
||T1||/||T2|| : 5.3634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.317397 |
| 5 1 | 2 2 | 30 | | 0.343054 |
| 5 1 | 3 2 | 31 | | -0.199644 |
| 6 2 | 1 1 | 57 | | 0.587309 |
| 7 3 | 1 1 | 73 | | 0.587309 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.037504 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.037504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.196612
Printed all double excitations greater than 0.036658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6327 %
Double Excitation Contribution : 6.3673 %
||T1||/||T2|| : 3.8348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.913486 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.053429 |
| 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051245 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.071469 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105225 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.193528
Printed all double excitations greater than 0.050467
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761547561 4.7934147475
2 0.2188755836 5.9559075995
3 0.4915128987 13.3747463316
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.158452129967230
@@ 5 2 -109.115731302426951
@@ 5 3 -108.843093987290089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3958 %
Double Excitation Contribution (+/-): 0.2044 % / 0.3997 %
||T1||/||T2|| : 12.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688844 |
| 7 3 | 1 1 | 73 | | 0.688844 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005618 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005743 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005067 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003174 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005618 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005743 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005067 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003174 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012908 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.006070 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007896 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010864 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.006132 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007210 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003414 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003323 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003323 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008490 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010864 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010859 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.006132 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007417 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007210 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007441 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005742 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003728 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003287 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003139 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003338 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004846 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012908 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006070 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007896 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003414 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003394 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003394 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004702 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003668 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003960 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003960 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008520 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003309 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005220 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008520 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005220 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003688 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006622 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.003351 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004380 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006709 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004401 |
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003446 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003710 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005292 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.004085 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008509 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006235 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003471 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008509 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006235 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006714 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003993 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003955 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004702 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003668 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008520 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003960 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005220 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008520 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003309 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005220 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003688 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003960 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008509 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006235 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004380 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006709 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004401 |
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003446 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003351 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006714 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003471 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003993 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003955 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003710 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005292 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004085 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008509 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006235 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006622 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.008490 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010859 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007417 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004846 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007441 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005742 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003728 |
| 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003287 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003139 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.003109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.1560 % / 0.4866 %
||T1||/||T2|| : 12.4345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.692250 |
| 7 3 | 1 1 | 73 | | 0.692250 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.005608 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006034 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005079 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003261 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005608 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006034 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005079 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003261 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.013275 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006331 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008007 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009405 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012800 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.008186 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005646 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003237 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008857 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006675 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003348 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004349 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003869 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003670 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004098 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010249 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009405 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007393 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012800 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007373 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.008186 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008857 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006675 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004349 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003869 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003670 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004098 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005646 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.013275 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.006331 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008007 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003237 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003348 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004654 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003697 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003564 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008435 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003479 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005202 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003212 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003833 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007427 |
| 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.003499 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.003270 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004374 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.007000 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004390 |
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003493 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004073 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003990 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005852 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004465 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003236 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008197 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006113 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003295 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004654 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003697 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003212 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003564 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008435 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003479 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005202 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003833 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003295 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.003270 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004374 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007000 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004390 |
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003493 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004073 |
| 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.003499 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003236 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003990 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005852 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.004465 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008197 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006113 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007427 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004632 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004081 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004079 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004431 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004167 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003228 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004632 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004081 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.010249 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007393 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007373 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004079 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004431 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004167 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003207
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1891 %
Double Excitation Contribution (+/-): 0.6191 % / 1.1918 %
||T1||/||T2|| : 7.3634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.861911 |
| 5 1 | 2 2 | 30 | | -0.400224 |
| 5 1 | 3 2 | 31 | | 0.264445 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046587 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046587 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.036212 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.036212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.198181
Printed all double excitations greater than 0.026914
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2505588698 6.8180536730
2 0.5630640812 15.3217530475
3 0.6990104517 19.0210419688
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.084048016239038
@@ 6 2 -108.771542804857688
@@ 6 3 -108.635596434293632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2516 %
Double Excitation Contribution : 5.7484 %
||T1||/||T2|| : 4.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.957471 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123937 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194167
Printed all double excitations greater than 0.047952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8864 %
Double Excitation Contribution : 3.1136 %
||T1||/||T2|| : 5.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.893204 |
| 5 2 | 2 1 | 34 | | -0.322394 |
| 5 2 | 3 1 | 35 | | 0.242468 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.040415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3109 %
Double Excitation Contribution : 4.6891 %
||T1||/||T2|| : 4.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.351031 |
| 5 2 | 2 1 | 34 | | 0.866806 |
| 5 2 | 3 1 | 35 | | -0.242321 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.082334 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.072374 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.046314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043309
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2134872199 5.8092827652
2 0.5251623768 14.2903952074
3 0.6801710174 18.5083948835
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.121119666104534
@@ 6 2 -108.809444509236613
@@ 6 3 -108.654435868604423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4569 %
Double Excitation Contribution (+/-): 0.4782 % / 1.0649 %
||T1||/||T2|| : 7.9878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.976907 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038990 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.050137 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.038875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1976 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5949 %
||T1||/||T2|| : 11.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.831826 |
| 5 2 | 2 1 | 34 | | -0.426046 |
| 5 2 | 3 1 | 35 | | 0.311764 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 |
| 5 2 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007302 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007302 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 |
| 7 2 3 1 | 12 6 1 2 | 84 21 | (-) 2384 | 0.004003 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.006277 |
| 7 2 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 |
| 1 2 5 1 | 26 5 1 2 | 114 20 | (-) 2299 | -0.003679 |
| 1 2 5 1 | 27 5 1 2 | 115 20 | (-) 2300 | 0.005075 |
| 1 2 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003681 |
| 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | 0.003680 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.014140 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.004073 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.005070 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.006815 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005845 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007861 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.008449 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.008275 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.004929 |
| 5 1 1 2 | 7 22 1 1 | 7 52 | (+) 5872 | 0.005010 |
| 5 1 1 2 | 7 22 1 1 | 7 52 | (-) 5872 | 0.006233 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005408 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.005518 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.007166 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.005529 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | -0.005194 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.008335 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | 0.007785 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006274 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.008395 |
| 7 1 3 2 | 3 11 1 1 | 75 41 | (-) 4675 | 0.003776 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.009755 |
| 7 1 3 2 | 9 22 1 1 | 81 52 | (+) 5946 | -0.003830 |
| 1 1 5 2 | 3 10 1 1 | 91 40 | (-) 4576 | 0.005154 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.005364 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.008313 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.009741 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.007298 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.008655 |
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003924 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.008669 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003687 |
| 6 1 1 1 | 16 17 1 2 | 16 44 | (+) 12900 | -0.004716 |
| 6 1 1 1 | 16 17 1 2 | 16 44 | (-) 12900 | 0.003780 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | -0.003953 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004542 |
| 6 1 1 1 | 3 17 2 2 | 19 44 | (+) 12903 | 0.004953 |
| 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.011898 |
| 6 1 1 1 | 3 18 1 2 | 3 45 | (-) 12970 | -0.004269 |
| 6 1 1 1 | 4 18 1 2 | 4 45 | (-) 12971 | 0.004726 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | (-) 12984 | 0.007983 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.003815 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.008493 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (-) 12986 | 0.003781 |
| 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | 0.005680 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | -0.004602 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.006414 |
| 6 1 1 1 | 2 20 2 2 | 18 47 | (+) 13151 | 0.004592 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | -0.007261 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | 0.006050 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.006403 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003994 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004039 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010316 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005557 |
| 5 1 2 1 | 21 23 1 1 | 53 23 | (-) 11194 | 0.003766 |
| 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.008454 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (+) 12928 | 0.003982 |
| 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | -0.012258 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | -0.004449 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.008789 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.003765 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.005721 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | -0.004712 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | -0.007053 |
| 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.004186 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003970 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.015926 |
| 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | -0.005937 |
| 2 1 5 1 | 4 17 1 2 | 72 44 | (-) 12956 | 0.006242 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.005972 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.003733 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.007755 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.003839 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.006990 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.003696 |
| 2 1 5 1 | 13 18 1 2 | 81 45 | (+) 13048 | 0.004197 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007949 |
| 2 1 5 1 | 9 20 1 2 | 77 47 | (-) 13210 | -0.004165 |
| 2 1 5 1 | 11 20 1 2 | 79 47 | (+) 13212 | 0.003968 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004074 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004660 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004039 |
| 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | -0.003817 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004542 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.012336 |
| 7 3 1 2 | 4 11 2 1 | 20 27 | (+) 20789 | -0.004035 |
| 7 3 1 2 | 5 11 2 1 | 21 27 | (+) 20790 | 0.005725 |
| 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003682 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | -0.005684 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.004376 |
| 8 3 1 1 | 8 11 1 2 | 8 26 | (-) 24501 | 0.003707 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.006664 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | -0.004788 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010743 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (+) 24456 | 0.004446 |
| 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.004399 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.003986 |
| 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.004389 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003637 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.008906 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004930 |
| 4 3 5 1 | 2 10 1 2 | 50 25 | (-) 24487 | -0.003628 |
| 8 1 1 3 | 8 11 2 1 | 16 49 | (+) 25797 | 0.003830 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003770 |
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.003583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3718 %
Double Excitation Contribution (+/-): 0.4860 % / 1.1422 %
||T1||/||T2|| : 7.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.480215 |
| 5 2 | 2 1 | 34 | | 0.781103 |
| 5 2 | 3 1 | 35 | | -0.214594 |
| 6 1 | 2 2 | 18 | | 0.235130 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.031430 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.031540 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025520
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2505588698 6.8180536730
2 0.5630640812 15.3217530475
3 0.6990104517 19.0210419688
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.084048016239038
@@ 7 2 -108.771542804857660
@@ 7 3 -108.635596434293618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2516 %
Double Excitation Contribution : 5.7484 %
||T1||/||T2|| : 4.0492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.957471 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.070308 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102296 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.194167
Printed all double excitations greater than 0.047952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8864 %
Double Excitation Contribution : 3.1136 %
||T1||/||T2|| : 5.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.893204 |
| 5 3 | 2 1 | 42 | | -0.322394 |
| 5 3 | 3 1 | 43 | | 0.242468 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.040415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3109 %
Double Excitation Contribution : 4.6891 %
||T1||/||T2|| : 4.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.351031 |
| 5 3 | 2 1 | 42 | | 0.866806 |
| 5 3 | 3 1 | 43 | | -0.242321 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.082334 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.072374 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.046314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043309
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2134872199 5.8092827652
2 0.5251623768 14.2903952074
3 0.6801710174 18.5083948835
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.121119666104548
@@ 7 2 -108.809444509236599
@@ 7 3 -108.654435868604395
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4569 %
Double Excitation Contribution (+/-): 0.4782 % / 1.0649 %
||T1||/||T2|| : 7.9878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.976907 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025761 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.038875 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.050137 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1976 %
Double Excitation Contribution (+/-): 0.2075 % / 0.5949 %
||T1||/||T2|| : 11.1187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.831826 |
| 5 3 | 2 1 | 42 | | -0.426046 |
| 5 3 | 3 1 | 43 | | 0.311764 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.005729 |
| 5 3 1 1 | 20 1 1 1 | 20 1 | (-) 20 | -0.004379 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007302 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007302 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005195 |
| 5 3 1 1 | 7 6 1 2 | 7 21 | (-) 2307 | -0.003679 |
| 5 3 1 1 | 8 6 1 2 | 8 21 | (-) 2308 | 0.005075 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.008865 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004851 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012489 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004013 |
| 7 3 3 1 | 9 7 1 2 | 81 22 | (-) 2496 | -0.003947 |
| 1 3 5 1 | 4 6 1 2 | 92 21 | (-) 2392 | 0.004003 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.006277 |
| 1 3 5 1 | 9 6 1 2 | 97 21 | (-) 2397 | -0.003681 |
| 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | 0.003680 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006408 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.007166 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.008335 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | 0.007785 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006274 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.008395 |
| 5 1 1 3 | 15 14 1 1 | 15 52 | (-) 5880 | 0.005154 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.005364 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.014140 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.004073 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.005070 |
| 7 1 3 3 | 7 14 1 1 | 79 52 | (+) 5944 | -0.003830 |
| 7 1 3 3 | 7 14 1 1 | 79 52 | (-) 5944 | 0.003776 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.006815 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.009741 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.008655 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007861 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.008275 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.004929 |
| 1 1 5 3 | 11 2 1 1 | 99 40 | (-) 4584 | 0.006233 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.005518 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.005529 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | -0.005194 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003924 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.009755 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004542 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.008669 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003687 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004039 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010316 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005557 |
| 5 1 3 1 | 13 23 1 1 | 53 23 | (-) 15676 | 0.003766 |
| 3 1 5 1 | 14 27 1 2 | 82 54 | (+) 18278 | -0.004716 |
| 3 1 5 1 | 14 27 1 2 | 82 54 | (-) 18278 | 0.003780 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | -0.003953 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004542 |
| 7 2 1 2 | 2 1 1 1 | 2 55 | (+) 18281 | 0.004953 |
| 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.008454 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (+) 18306 | 0.003982 |
| 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | -0.012258 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | -0.004449 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.008789 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.003815 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.008493 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (-) 18364 | 0.003781 |
| 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | 0.005680 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | -0.004602 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.003765 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.005721 |
| 7 2 1 2 | 1 4 1 1 | 1 58 | (+) 18529 | 0.004592 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | -0.007261 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | 0.006050 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.006403 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003994 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | 0.005684 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | -0.007053 |
| 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.004186 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004039 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003682 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003970 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.012336 |
| 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.011898 |
| 5 2 3 2 | 14 1 1 1 | 54 55 | (+) 18333 | 0.004035 |
| 5 2 3 2 | 14 1 1 1 | 54 55 | (-) 18333 | -0.004269 |
| 5 2 3 2 | 15 1 1 1 | 55 55 | (+) 18334 | -0.005725 |
| 5 2 3 2 | 15 1 1 1 | 55 55 | (-) 18334 | 0.004726 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.015926 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.005972 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.003733 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.007755 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.003839 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.006990 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.003696 |
| 5 2 3 2 | 24 2 1 1 | 64 56 | (+) 18426 | 0.004197 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | -0.004712 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007949 |
| 5 2 3 2 | 20 4 1 1 | 60 58 | (-) 18588 | -0.004165 |
| 5 2 3 2 | 22 4 1 1 | 62 58 | (+) 18590 | 0.003968 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004074 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004660 |
| 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | -0.005937 |
| 3 2 5 2 | 2 1 1 1 | 70 55 | (-) 18349 | 0.006242 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | (-) 18362 | 0.007983 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.004376 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.006414 |
| 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | -0.003817 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003770 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005408 |
| 8 1 1 2 | 2 19 1 1 | 2 49 | (-) 25783 | -0.003628 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010743 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (+) 25752 | 0.004446 |
| 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.004399 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.003986 |
| 7 1 2 2 | 2 19 1 1 | 18 49 | (+) 25799 | -0.003830 |
| 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.004389 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003637 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.006664 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | -0.004788 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.008313 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.007298 |
| 6 1 3 2 | 11 19 1 1 | 43 49 | (-) 25824 | 0.003707 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003924 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004930 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005845 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.008449 |
| 4 1 5 2 | 8 17 1 1 | 56 47 | (+) 25725 | -0.005010 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.008906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199196
Printed all double excitations greater than 0.003583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3718 %
Double Excitation Contribution (+/-): 0.4860 % / 1.1422 %
||T1||/||T2|| : 7.7728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.480215 |
| 5 3 | 2 1 | 42 | | 0.781103 |
| 5 3 | 3 1 | 43 | | -0.214594 |
| 7 1 | 2 2 | 18 | | 0.235130 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.031430 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036290 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.031540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025520
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578320394 7.0159666855
2 0.2834336181 7.7126210790
3 0.7705160734 20.9668089122
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.076774846635729
@@ 8 2 -109.051173267965538
@@ 8 3 -108.564090812663110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7030 %
Double Excitation Contribution : 2.2970 %
||T1||/||T2|| : 6.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689346 |
| 7 2 | 1 1 | 17 | | -0.689341 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.006545 |
| 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.006545 |
| 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.006118 |
| 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006520 |
| 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.006118 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006520 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011197 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.012360 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.010115 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011197 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.012360 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.010115 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008287 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024606 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.019160 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.016481 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008238 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008778 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009653 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008290 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020810 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023328 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016712 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008238 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009131 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008486 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006494 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010354 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008267 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024606 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.019161 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.016481 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008238 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008779 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008484 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006494 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009653 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008290 |
| 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006162 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010354 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008267 |
| 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006162 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008288 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020810 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023328 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016711 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008238 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009131 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009651 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007573 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018004 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008064 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010754 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018005 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.010754 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008036 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008064 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008310 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008310 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017775 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017775 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012660 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012660 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006182 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009651 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007573 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008063 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008063 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018004 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.010754 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018005 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010754 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008035 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017776 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008310 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008310 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017775 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012660 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012660 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006182 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008287 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008238 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006085 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006885 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010924 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006862 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008238 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006529 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008485 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006679 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006520 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007112 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006494 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010253 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010223 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008287 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008238 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010253 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006863 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010221 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006886 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008238 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006529 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008485 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006678 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006520 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007112 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006494 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006085 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197690
Printed all double excitations greater than 0.006062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2645 %
Double Excitation Contribution : 2.7355 %
||T1||/||T2|| : 5.9629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689616 |
| 7 2 | 1 1 | 17 | | 0.689620 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.038486 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.038486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197246
Printed all double excitations greater than 0.033079
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8898 %
Double Excitation Contribution : 5.1102 %
||T1||/||T2|| : 4.3091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.678532 |
| 7 2 | 2 1 | 18 | | 0.678592 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.055163 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.064419 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.055157 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.064425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194823
Printed all double excitations greater than 0.045212
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2188754536 5.9559040630
2 0.2558475381 6.9619656587
3 0.7659026604 20.8412715590
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.115731432390632
@@ 8 2 -109.078759347914300
@@ 8 3 -108.568704225646755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3574 %
Double Excitation Contribution (+/-): 0.1560 % / 0.4866 %
||T1||/||T2|| : 12.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.692255 |
| 7 2 | 1 1 | 17 | | 0.692247 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003261 |
| 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003261 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005608 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006034 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005079 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005608 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006034 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005080 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.010301 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008839 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007509 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003746 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005041 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004198 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012375 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.010292 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008684 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003839 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003347 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.010304 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008839 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007509 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003746 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005041 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004198 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003839 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003347 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.010248 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012372 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007392 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.010291 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007373 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008683 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004654 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003697 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008435 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005203 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003212 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003478 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003832 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003565 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007428 |
| 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.003499 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | -0.003270 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.004375 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006999 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.004391 |
| 5 4 2 2 | 5 3 1 1 | 37 33 | (+) 8903 | -0.003492 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004073 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003295 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.003989 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005851 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.004464 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004431 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003236 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008198 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006114 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004654 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003697 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003565 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003212 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003478 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008435 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005203 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003832 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008198 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | -0.003270 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.004375 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006999 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.004391 |
| 7 1 1 2 | 5 11 2 1 | 21 41 | (+) 16274 | -0.003492 |
| 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.003499 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004072 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003236 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.003990 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005852 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.004464 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003295 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004431 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006114 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007427 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004631 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004080 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005196 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003320 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004078 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003237 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004166 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003348 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003228 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.003889 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003524 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003635 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004631 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004081 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007373 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004079 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.003887 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003524 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003320 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003636 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003237 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004166 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003347 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003228 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.010248 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007393 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.005197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199356
Printed all double excitations greater than 0.003206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1569 %
Double Excitation Contribution (+/-): 0.1897 % / 0.6535 %
||T1||/||T2|| : 10.8445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.694321 |
| 7 2 | 1 1 | 17 | | 0.694333 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.019159 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.019159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.8413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5426 %
Double Excitation Contribution (+/-): 0.3341 % / 1.1232 %
||T1||/||T2|| : 8.2229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.687382 |
| 7 2 | 2 1 | 18 | | 0.687268 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.028226 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.028233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024144
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.3346068860252700
Iter. 1: Coupled cluster CCSD energy : -109.2186712370677100
Iter. 2: Coupled cluster CCSD energy : -109.2571630216875747
Iter. 3: Coupled cluster CCSD energy : -109.2615094968167568
Iter. 4: Coupled cluster CCSD energy : -109.2647219023512690
Iter. 5: Coupled cluster CCSD energy : -109.2654586224168440
Iter. 6: Coupled cluster CCSD energy : -109.2656041041334589
Iter. 7: Coupled cluster CCSD energy : -109.2656485930458672
Iter. 8: Coupled cluster CCSD energy : -109.2656590923302815
Iter. 9: Coupled cluster CCSD energy : -109.2656587362017575
Iter. 10: Coupled cluster CCSD energy : -109.2656591717688883
Iter. 11: Coupled cluster CCSD energy : -109.2656590173364606
Iter. 12: Coupled cluster CCSD energy : -109.2656591607913583
Iter. 13: Coupled cluster CCSD energy : -109.2656591020569010
Iter. 14: Coupled cluster CCSD energy : -109.2656591346048884
Iter. 15: Coupled cluster CCSD energy : -109.2656591344500043
CCSD energy converged to within 0.10D-07 is -109.265659134450
Final 2-norm of the CC vector function: 4.56321327D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.3346068860
Total CCSD energy: -109.2656591345
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4345847089 11.8256514851
2 0.5595808892 15.2269705733
3 0.5630584154 15.3215988730
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.831074425569781
@@ 1 2 -108.706078245223608
@@ 1 3 -108.702600719089602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0145 %
Double Excitation Contribution : 97.9855 %
||T1||/||T2|| : 0.1434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.033258 |
| 2 2 | 1 1 | 55 | | -0.084311 |
| 3 3 | 1 1 | 70 | | -0.084311 |
| 5 5 | 1 1 | 85 | | 0.034154 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.375793 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.375793 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.749982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.028387
Printed all double excitations greater than 0.197975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2532 %
Double Excitation Contribution : 7.7468 %
||T1||/||T2|| : 3.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.940678 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.086555 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.086555 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.055889 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.055889 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.062660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192097
Printed all double excitations greater than 0.055666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9777 %
Double Excitation Contribution : 57.0223 %
||T1||/||T2|| : 0.8682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.450000 |
| 3 3 | 1 1 | 70 | | -0.450000 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.454059 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.154860 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.454059 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.154860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.131115
Printed all double excitations greater than 0.151026
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4335177963 11.7966193157
2 0.5338145851 14.5258337730
3 0.5979514005 16.2710852985
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.832141338197573
@@ 1 2 -108.731844549312882
@@ 1 3 -108.667707733927344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6724 %
Double Excitation Contribution (+/-): 0.0836 % / 99.2440 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.053267 |
| 3 3 | 1 1 | 70 | | -0.053267 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.016400
Printed all double excitations greater than 0.199326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3555 %
Double Excitation Contribution (+/-): 0.3549 % / 1.2895 %
||T1||/||T2|| : 7.7337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.962443 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.026939 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043465 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0246 %
Double Excitation Contribution (+/-): 1.1534 % / 16.8220 %
||T1||/||T2|| : 2.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.631010 |
| 3 3 | 1 1 | 70 | | 0.631010 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.383189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.181135
Printed all double excitations greater than 0.084795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4364783173 11.8771791923
2 0.5535504647 15.0628743751
3 0.5805046337 15.7963346242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.829180817114576
@@ 2 2 -108.712108669731748
@@ 2 3 -108.685154500717303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.6774 %
Double Excitation Contribution : 36.3226 %
||T1||/||T2|| : 1.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.779155 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.171794 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.444515 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.269770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.159596
Printed all double excitations greater than 0.120536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0076 %
Double Excitation Contribution : 4.9924 %
||T1||/||T2|| : 4.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.061946 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.051263 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.046760 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.064777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9059 %
Double Excitation Contribution : 68.0941 %
||T1||/||T2|| : 0.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.153945 |
| 6 5 | 1 1 | 66 | | 0.530578 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.397077 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269631 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.594501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.112971
Printed all double excitations greater than 0.165038
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3799208893 10.3381732872
2 0.4880267015 13.2798820787
3 0.5346962950 14.5498263179
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.885738245185394
@@ 2 2 -108.777632432970037
@@ 2 3 -108.730962839486111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4429 %
Double Excitation Contribution (+/-): 0.1574 % / 3.3998 %
||T1||/||T2|| : 5.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108727 |
| 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.038897 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.041809 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.048394 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2301 %
Double Excitation Contribution (+/-): 12.4715 % / 79.2984 %
||T1||/||T2|| : 0.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.132088 |
| 2 1 | 1 2 | 16 | | 0.227904 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.336665 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.584580 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.616303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.057376
Printed all double excitations greater than 0.191593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.3933 % / 1.3512 %
||T1||/||T2|| : 7.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.969527 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.038662 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.046386 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.047720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4364783173 11.8771791923
2 0.5535504647 15.0628743751
3 0.5805046337 15.7963346242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.829180817114604
@@ 3 2 -108.712108669731748
@@ 3 3 -108.685154500717317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.6774 %
Double Excitation Contribution : 36.3226 %
||T1||/||T2|| : 1.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.779155 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.444515 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.171794 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.269770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.159596
Printed all double excitations greater than 0.120536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0076 %
Double Excitation Contribution : 4.9924 %
||T1||/||T2|| : 4.3624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.965202 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.061946 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.046760 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.051263 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.064777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.9059 %
Double Excitation Contribution : 68.0941 %
||T1||/||T2|| : 0.6845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.153945 |
| 7 5 | 1 1 | 66 | | 0.530578 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.397077 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.594501 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.269631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.112971
Printed all double excitations greater than 0.165038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3799208893 10.3381732872
2 0.4880267015 13.2798820787
3 0.5346962950 14.5498263179
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.885738245185422
@@ 3 2 -108.777632432970051
@@ 3 3 -108.730962839486097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4429 %
Double Excitation Contribution (+/-): 0.1574 % / 3.3998 %
||T1||/||T2|| : 5.2070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.962031 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.048394 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.041809 |
| 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.038897 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108727 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.074400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196411
Printed all double excitations greater than 0.037721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.2301 %
Double Excitation Contribution (+/-): 12.4715 % / 79.2984 %
||T1||/||T2|| : 0.2995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | -0.132088 |
| 3 1 | 1 2 | 16 | | 0.227904 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.584580 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.336665 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.616303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.057376
Printed all double excitations greater than 0.191593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2555 %
Double Excitation Contribution (+/-): 0.3933 % / 1.3512 %
||T1||/||T2|| : 7.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.969527 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.046386 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.038662 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.047720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198248
Printed all double excitations greater than 0.026416
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4956422423 13.4871114847
2 0.5630575949 15.3215765463
3 0.5765389872 15.6884238935
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.770016892194334
@@ 4 2 -108.702601539583355
@@ 4 3 -108.689120147221544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0324 %
Double Excitation Contribution : 99.9676 %
||T1||/||T2|| : 0.0180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.012140 |
| 2 3 | 11 1 | 42 | | 0.003652 |
| 3 2 | 4 1 | 20 | | -0.012140 |
| 3 2 | 11 1 | 27 | | -0.003652 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484933 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484942 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484932 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.003599
Printed all double excitations greater than 0.199968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.3618 %
Double Excitation Contribution : 70.6382 %
||T1||/||T2|| : 0.6447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.371949 |
| 3 2 | 1 1 | 17 | | 0.371949 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.486945 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.263665 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.263666 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.486944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.108373
Printed all double excitations greater than 0.168093
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7291 %
Double Excitation Contribution : 99.2709 %
||T1||/||T2|| : 0.0857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.058035 |
| 3 2 | 1 1 | 17 | | 0.058035 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.374876 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.571192 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.571192 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.374876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.017077
Printed all double excitations greater than 0.199270
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4335176969 11.7966166125
2 0.4918763594 13.3846365993
3 0.5839986268 15.8914110107
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.832141437538027
@@ 4 2 -108.773782775054769
@@ 4 3 -108.681660507696080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6723 %
Double Excitation Contribution (+/-): 0.0836 % / 99.2441 %
||T1||/||T2|| : 0.0823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.053265 |
| 3 2 | 1 1 | 17 | | -0.053265 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.487614 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472565 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472565 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.487614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.016399
Printed all double excitations greater than 0.199327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6363 %
Double Excitation Contribution (+/-): 0.2071 % / 96.1566 %
||T1||/||T2|| : 0.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.128896 |
| 3 2 | 1 1 | 17 | | -0.128896 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.497169 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.449985 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.449985 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.497169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.038138
Printed all double excitations greater than 0.196330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.8608 %
Double Excitation Contribution (+/-): 1.9026 % / 37.2366 %
||T1||/||T2|| : 1.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.538516 |
| 3 2 | 1 1 | 17 | | 0.538517 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.223625 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.233590 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.294809 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.294809 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.233590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.156027
Printed all double excitations greater than 0.125123
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413686742 6.5679757291
2 0.4117923078 11.2054387018
3 0.5659607048 15.4005741865
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.024290460279687
@@ 5 2 -108.853866826665353
@@ 5 3 -108.699698429634310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7564 %
Double Excitation Contribution : 4.2436 %
||T1||/||T2|| : 4.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.683122 |
| 7 3 | 1 1 | 73 | | -0.683122 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.046162 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.045401 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.046162 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.045401 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047237 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.052162 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047237 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.052162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0525 %
Double Excitation Contribution : 3.9475 %
||T1||/||T2|| : 4.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.320885 |
| 5 1 | 2 2 | 30 | | 0.379856 |
| 5 1 | 3 2 | 31 | | -0.220134 |
| 6 2 | 1 1 | 57 | | 0.567672 |
| 7 3 | 1 1 | 73 | | 0.567672 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049671 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.196013
Printed all double excitations greater than 0.039736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1662 %
Double Excitation Contribution : 5.8338 %
||T1||/||T2|| : 4.0176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.897661 |
| 6 2 | 1 1 | 57 | | 0.200432 |
| 7 3 | 1 1 | 73 | | 0.200432 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058944 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.059179 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.076357 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.076357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194079
Printed all double excitations greater than 0.048307
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1212590895 3.2996276733
2 0.1752325835 4.7683211567
3 0.4828384643 13.1387029635
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.144400044952349
@@ 5 2 -109.090426550912426
@@ 5 3 -108.782820670146364
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3996 %
Double Excitation Contribution (+/-): 0.1716 % / 0.4289 %
||T1||/||T2|| : 12.8667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.688325 |
| 7 3 | 1 1 | 73 | | 0.688325 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004877 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005500 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004603 |
| 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003123 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004877 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005500 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004603 |
| 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003123 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.007924 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003888 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005383 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003354 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003310 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003910 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003742 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003191 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003191 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003742 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006966 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005383 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009779 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006199 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003354 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006730 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005063 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003623 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004132 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007924 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003888 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003310 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003910 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003126 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003126 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005573 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004163 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005453 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003566 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005453 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003566 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010022 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004127 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003333 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005853 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010022 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005853 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004345 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003162 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003876 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003689 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003671 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.010509 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003518 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003150 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006029 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003646 |
| 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | -0.003131 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006836 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005957 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010296 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007012 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003150 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010296 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007012 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006602 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003869 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003593 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003391 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003782 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005573 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004163 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010022 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003566 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003689 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003671 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005453 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003594 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003566 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005853 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010022 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004127 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003333 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005853 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004345 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003162 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003876 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005453 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010296 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007012 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.003150 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006029 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003646 |
| 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | -0.003131 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006602 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003150 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003869 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003593 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006836 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005957 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010296 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007012 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010509 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003518 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003391 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003782 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006966 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009779 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006199 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004132 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006730 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005063 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.003099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3151 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5886 %
||T1||/||T2|| : 12.0419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.691614 |
| 7 3 | 1 1 | 73 | | 0.691614 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004983 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005506 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004620 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004983 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005506 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004620 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007344 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003405 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012993 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014271 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009748 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006061 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003660 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009653 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006750 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003775 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004862 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003826 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003703 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003880 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003649 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003649 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012993 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003421 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014271 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009748 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009653 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006750 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004862 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003826 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003703 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003880 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006061 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007344 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003405 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003660 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003775 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005423 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004262 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005094 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003593 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003418 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010243 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004191 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003398 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005901 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003692 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004035 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003840 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004028 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003603 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010920 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003550 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005920 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004910 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007137 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006204 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003321 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010196 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006951 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003453 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003761 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005423 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004262 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003692 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004028 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003603 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005094 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003593 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003418 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010243 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004191 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003398 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005901 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004035 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003840 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003453 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005920 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004910 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003321 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.007137 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006204 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010196 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006951 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010920 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003550 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003761 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004843 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005304 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006264 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005694 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004492 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005848 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004177 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004843 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005304 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006264 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003421 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005694 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004492 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005848 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4402 %
Double Excitation Contribution (+/-): 0.2613 % / 1.2985 %
||T1||/||T2|| : 7.9442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.805255 |
| 5 1 | 2 2 | 30 | | -0.481648 |
| 5 1 | 3 2 | 31 | | 0.306602 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034204 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034204 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.026347 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.026347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024978
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2377960777 6.4707604333
2 0.5280410201 14.3687270760
3 0.6690354327 18.2053802085
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.027863056773086
@@ 6 2 -108.737618114372012
@@ 6 3 -108.596623701777318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3188 %
Double Excitation Contribution : 5.6812 %
||T1||/||T2|| : 4.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.957198 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.131451 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079422 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4020 %
Double Excitation Contribution : 4.5980 %
||T1||/||T2|| : 4.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.854002 |
| 5 2 | 2 1 | 34 | | -0.373991 |
| 5 2 | 3 1 | 35 | | 0.267751 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072877 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.044532 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2137 %
Double Excitation Contribution : 6.7863 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.429340 |
| 5 2 | 2 1 | 34 | | 0.821482 |
| 5 2 | 3 1 | 35 | | -0.225715 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.064860 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.118430 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.060693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052101
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942476569 5.2857476245
2 0.4874633355 13.2645521116
3 0.6548575956 17.8195816380
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.071411477523100
@@ 6 2 -108.778195798910176
@@ 6 3 -108.610801538802676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7119 %
Double Excitation Contribution (+/-): 0.2207 % / 1.0674 %
||T1||/||T2|| : 8.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030899 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.047034 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.023849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.1575 % / 0.8844 %
||T1||/||T2|| : 9.7461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.798503 |
| 5 2 | 2 1 | 34 | | -0.469798 |
| 5 2 | 3 1 | 35 | | 0.332410 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030041 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2545 %
Double Excitation Contribution (+/-): 0.2420 % / 1.5035 %
||T1||/||T2|| : 7.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.543669 |
| 5 2 | 2 1 | 34 | | 0.767585 |
| 5 2 | 3 1 | 35 | | -0.207425 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.035686 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.036853 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.036130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026424
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2377960777 6.4707604333
2 0.5280410201 14.3687270760
3 0.6690354327 18.2053802085
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.027863056773100
@@ 7 2 -108.737618114372012
@@ 7 3 -108.596623701777304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3188 %
Double Excitation Contribution : 5.6812 %
||T1||/||T2|| : 4.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.957198 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.059689 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079422 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.131451 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4020 %
Double Excitation Contribution : 4.5980 %
||T1||/||T2|| : 4.5551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.854002 |
| 5 3 | 2 1 | 42 | | -0.373991 |
| 5 3 | 3 1 | 43 | | 0.267751 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072877 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.044532 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195348
Printed all double excitations greater than 0.042886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2137 %
Double Excitation Contribution : 6.7863 %
||T1||/||T2|| : 3.7062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.429340 |
| 5 3 | 2 1 | 42 | | 0.821482 |
| 5 3 | 3 1 | 43 | | -0.225715 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.118430 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.064860 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.060693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.193094
Printed all double excitations greater than 0.052101
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942476569 5.2857476245
2 0.4874633355 13.2645521116
3 0.6548575956 17.8195816380
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.071411477523128
@@ 7 2 -108.778195798910176
@@ 7 3 -108.610801538802676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7119 %
Double Excitation Contribution (+/-): 0.2207 % / 1.0674 %
||T1||/||T2|| : 8.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.976600 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.022761 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.023849 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.047034 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198708
Printed all double excitations greater than 0.022699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9582 %
Double Excitation Contribution (+/-): 0.1575 % / 0.8844 %
||T1||/||T2|| : 9.7461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.798503 |
| 5 3 | 2 1 | 42 | | -0.469798 |
| 5 3 | 3 1 | 43 | | 0.332410 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030041 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198955
Printed all double excitations greater than 0.020414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2545 %
Double Excitation Contribution (+/-): 0.2420 % / 1.5035 %
||T1||/||T2|| : 7.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.543669 |
| 5 3 | 2 1 | 42 | | 0.767585 |
| 5 3 | 3 1 | 43 | | -0.207425 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.035686 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.036853 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026424
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2207217433 6.0061441618
2 0.2413688735 6.5679811527
3 0.7393736326 20.1193799916
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.044937391100348
@@ 8 2 -109.024290260966751
@@ 8 3 -108.526285501841130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0333 %
Double Excitation Contribution : 2.9667 %
||T1||/||T2|| : 5.7191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.686308 |
| 7 2 | 1 1 | 17 | | -0.686308 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009018 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010529 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008608 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009018 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010529 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008608 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010733 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028128 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016988 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015680 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010973 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008007 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009985 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007894 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.021135 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022937 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.016352 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010973 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008752 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011862 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008422 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012206 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008039 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028128 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016988 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015680 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010973 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008007 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011862 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008422 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009985 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007894 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012206 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008039 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010733 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.021135 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022937 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.016352 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010973 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008752 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010670 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008502 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020210 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007016 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010562 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.007016 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011594 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020210 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011594 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007413 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007946 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010562 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010063 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010063 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020926 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020926 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014120 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014120 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008016 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010670 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008502 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010562 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.007016 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010562 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007016 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020210 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011594 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020210 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011594 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007413 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007946 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020926 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010063 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010063 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020926 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014120 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014120 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008016 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010733 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.010664 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010973 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007639 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.016265 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.014369 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.009993 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008612 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014821 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008758 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007179 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010973 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006894 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.007039 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011862 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007269 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007618 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008422 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009272 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.020318 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.012600 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010733 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.009993 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010973 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006894 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009272 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.020318 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.010664 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008758 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.012600 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008612 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010973 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007639 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.007039 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011862 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007269 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007618 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008422 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.016265 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.014369 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014821 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197011
Printed all double excitations greater than 0.006890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7565 %
Double Excitation Contribution : 4.2435 %
||T1||/||T2|| : 4.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.683121 |
| 7 2 | 1 1 | 17 | | 0.683121 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047237 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.052163 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047237 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.052163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.1194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8056 %
Double Excitation Contribution : 10.1944 %
||T1||/||T2|| : 2.9680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.658027 |
| 7 2 | 2 1 | 18 | | 0.658073 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.076222 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.086987 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.076217 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.086992 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.102068 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.079112 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.079108 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.102064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.189532
Printed all double excitations greater than 0.063857
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1752319629 4.7683042693
2 0.2112749949 5.7490850609
3 0.7373905776 20.0654183197
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.090427171513952
@@ 8 2 -109.054384139521815
@@ 8 3 -108.528268556855835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3151 %
Double Excitation Contribution (+/-): 0.0963 % / 0.5886 %
||T1||/||T2|| : 12.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.691612 |
| 7 2 | 1 1 | 17 | | 0.691612 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004982 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005506 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004620 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004982 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005506 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004620 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007638 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007163 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005363 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005535 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003961 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012703 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008865 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007793 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004035 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007638 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007163 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005363 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005535 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003961 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012703 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003420 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008865 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007793 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004035 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005423 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004263 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010244 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003418 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004031 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003601 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005901 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003692 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004191 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003398 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004034 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003841 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005093 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010918 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003550 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005920 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.004910 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003453 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.007135 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006204 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004492 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003321 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010196 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006951 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003761 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005423 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004263 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005093 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003418 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003692 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004191 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003398 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010244 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005901 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004034 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003841 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004031 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003601 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010196 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005920 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.004910 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003321 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.007135 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006204 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003453 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004492 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006951 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010918 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003550 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003761 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004843 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005305 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.006549 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005825 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004096 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006783 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004080 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003412 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005695 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.003661 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005849 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003650 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003775 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004177 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006690 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003752 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004843 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005305 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004096 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005695 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006690 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004080 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003752 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.003661 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005849 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003650 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003775 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004177 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.006549 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003420 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005825 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006783 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199314
Printed all double excitations greater than 0.003310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9109 %
Double Excitation Contribution (+/-): 0.1161 % / 0.9730 %
||T1||/||T2|| : 9.5300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.692609 |
| 7 2 | 1 1 | 17 | | 0.692609 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023518 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.026128 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023518 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.026128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3461 %
Double Excitation Contribution (+/-): 0.2475 % / 2.4063 %
||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 | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.681110 |
| 7 2 | 2 1 | 18 | | 0.681079 |
+-----------------------------------------------------------------------------+
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.044174 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.044172 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.033328 |
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033159 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.033160 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.033327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197328
Printed all double excitations greater than 0.032582
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.2656591344500043
Iter. 1: Coupled cluster CC3 energy : -109.3106444604203773
Iter. 2: Coupled cluster CC3 energy : -109.3013222042898320
Iter. 3: Coupled cluster CC3 energy : -109.3027735305444139
Iter. 4: Coupled cluster CC3 energy : -109.3030392798015669
Iter. 5: Coupled cluster CC3 energy : -109.3031598418389194
Iter. 6: Coupled cluster CC3 energy : -109.3032212058557349
Iter. 7: Coupled cluster CC3 energy : -109.3032458745382485
Iter. 8: Coupled cluster CC3 energy : -109.3032498556572705
Iter. 9: Coupled cluster CC3 energy : -109.3032509817739140
Iter. 10: Coupled cluster CC3 energy : -109.3032509145308637
Iter. 11: Coupled cluster CC3 energy : -109.3032512529259321
Iter. 12: Coupled cluster CC3 energy : -109.3032512774828859
Iter. 13: Coupled cluster CC3 energy : -109.3032513253972127
Iter. 14: Coupled cluster CC3 energy : -109.3032513289493721
CC3 energy converged to within 0.10D-07 is -109.303251328949
Final 2-norm of the CC vector function: 7.30656106D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.2656591345
Total CC3 energy: -109.3032513289
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.563058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3480152262 9.4699760307
2 0.4769998943 12.9798273919
3 0.4923288604 13.3969497780
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.955236102762882
@@ 1 2 -108.826251434648086
@@ 1 3 -108.810922468550601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1492 %
Double Excitation Contribution : 98.8508 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.031801 |
| 2 2 | 1 1 | 55 | | -0.062696 |
| 2 2 | 2 1 | 56 | | -0.022031 |
| 3 3 | 1 1 | 70 | | -0.062696 |
| 3 3 | 2 1 | 71 | | -0.022031 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368664 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368664 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.759243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.021440
Printed all double excitations greater than 0.198847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3930 %
Double Excitation Contribution : 99.6070 %
||T1||/||T2|| : 0.0628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.022716 |
| 2 2 | 1 1 | 55 | | -0.035657 |
| 2 2 | 2 1 | 56 | | -0.012552 |
| 3 3 | 1 1 | 70 | | 0.035657 |
| 3 3 | 2 1 | 71 | | 0.012552 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.264936 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.264936 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.585879 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.585879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.012538
Printed all double excitations greater than 0.199607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7490 %
Double Excitation Contribution : 89.2510 %
||T1||/||T2|| : 0.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.217575 |
| 3 3 | 1 1 | 70 | | -0.217575 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.455917 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.455917 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.252372 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.252372 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.330800 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.330800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.065571
Printed all double excitations greater than 0.188945
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= 0.492329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350258 9.531000
2 0.479996 13.061359
3 0.494443 13.454482
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= 0.494443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350195 9.529291
2 0.479912 13.059069
3 0.494385 13.452911
Converged root to diff. 0.000058 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.808865936392138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1627 %
Double Excitation Contribution : 98.8373 %
||T1||/||T2|| : 0.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.031549 |
| 2 2 | 1 1 | 55 | | -0.063134 |
| 2 2 | 2 1 | 56 | | -0.022165 |
| 3 3 | 1 1 | 70 | | -0.063134 |
| 3 3 | 2 1 | 71 | | -0.022165 |
| 5 5 | 1 1 | 85 | | 0.021680 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368764 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368764 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.021566
Printed all double excitations greater than 0.198834
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3814 %
Double Excitation Contribution : 99.6186 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.021921 |
| 2 2 | 1 1 | 55 | | -0.035349 |
| 3 3 | 1 1 | 70 | | 0.035349 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.253163 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.253163 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.592358 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.592358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.012351
Printed all double excitations greater than 0.199618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4346 %
Double Excitation Contribution : 88.5654 %
||T1||/||T2|| : 0.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.224754 |
| 3 3 | 1 1 | 70 | | -0.224754 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.462187 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.462187 |
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.247719 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.247719 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.319740 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.319740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.067630
Printed all double excitations greater than 0.188218
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= 0.479912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350640 9.541397
2 0.480503 13.075147
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= 0.480503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350623 9.540924
2 0.480480 13.074527
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.822771288418039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1643 %
Double Excitation Contribution : 98.8357 %
||T1||/||T2|| : 0.1085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.031525 |
| 2 2 | 1 1 | 55 | | -0.063180 |
| 2 2 | 2 1 | 56 | | -0.022196 |
| 3 3 | 1 1 | 70 | | -0.063180 |
| 3 3 | 2 1 | 71 | | -0.022196 |
| 5 5 | 1 1 | 85 | | 0.021698 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368778 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368778 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9265
Printed all single excitations greater than 0.021580
Printed all double excitations greater than 0.198832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3821 %
Double Excitation Contribution : 99.6179 %
||T1||/||T2|| : 0.0619
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 2 | 30 | | -0.021785 |
| 2 2 | 1 1 | 55 | | -0.035451 |
| 3 3 | 1 1 | 70 | | 0.035451 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.251125 |
| 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.251125 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.593271 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.593271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9127
Printed all single excitations greater than 0.012363
Printed all double excitations greater than 0.199618
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350623
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354444 9.644900
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354339 9.642065
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.354339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.354342 9.642142
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.948909116740609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1880 %
Double Excitation Contribution : 98.8120 %
||T1||/||T2|| : 0.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.031130 |
| 2 2 | 1 1 | 55 | | -0.063935 |
| 2 2 | 2 1 | 56 | | -0.022423 |
| 3 3 | 1 1 | 70 | | -0.063935 |
| 3 3 | 2 1 | 71 | | -0.022423 |
| 5 5 | 1 1 | 85 | | 0.022179 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.368979 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.368979 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.758421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.021799
Printed all double excitations greater than 0.198808
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.597951
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3493872452 9.5073105663
2 0.5178714108 14.0919979298
3 0.5193384444 14.1319179448
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.953864083781383
@@ 1 2 -108.785379918179828
@@ 1 3 -108.783912884576949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4195 %
Double Excitation Contribution (+/-): 0.0721 % / 99.5084 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.041074 |
| 3 3 | 1 1 | 70 | | -0.041074 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.012954
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.8546 %
Double Excitation Contribution (+/-): 5.9983 % / 74.1471 %
||T1||/||T2|| : 0.4977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.297591 |
| 3 3 | 1 1 | 70 | | 0.297591 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.820168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9218
Printed all single excitations greater than 0.089117
Printed all double excitations greater than 0.179048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.6632 %
Double Excitation Contribution (+/-): 53.9859 % / 7.3509 %
||T1||/||T2|| : 0.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.577788 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.695408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.124359
Printed all double excitations greater than 0.156636
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
3 5.21894528D-01 1.81701044D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52189453
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.817010D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21922749D-01 1.64919738D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52192275
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.649197D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.22040889D-01 3.11440603D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52204089
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.114406D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21990430D-01 2.01943386D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52199043
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.019434D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21952191D-01 1.37712983D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52195219
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.377130D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21958871D-01 1.80774401D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52195887
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.807744D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21960748D-01 1.65581440D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52196075
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.655814D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21959566D-01 1.50564732D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52195957
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.505647D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21960278D-01 1.48315574D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52196028
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.483156D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 5.21960609D-01 1.50680401D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.35185915
2 0.52071277
3 0.52196061
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 1.506804D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
CC3 excitation energies with Omega= 0.519338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351859 9.574574
2 0.520713 14.169315
3 0.521961 14.203271
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= 0.521961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351779 9.572384
2 0.520622 14.166849
3 0.521897 14.201538
Converged root to diff. 0.000064 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.781354406652540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4230 %
Double Excitation Contribution (+/-): 0.0721 % / 99.5049 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.041262 |
| 3 3 | 1 1 | 70 | | -0.041262 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.013008
Printed all double excitations greater than 0.199577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2968 %
Double Excitation Contribution (+/-): 5.8702 % / 72.8330 %
||T1||/||T2|| : 0.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.309103 |
| 3 3 | 1 1 | 70 | | 0.309103 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.092297
Printed all double excitations greater than 0.177430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8543 %
Double Excitation Contribution (+/-): 10.9470 % / 2.1987 %
||T1||/||T2|| : 2.5704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.873519 |
| 2 2 | 1 1 | 55 | | -0.193877 |
| 3 3 | 1 1 | 70 | | -0.193877 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.307942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.186391
Printed all double excitations greater than 0.072514
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= 0.520622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351820 9.573502
2 0.520656 14.167779
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.782595028340879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4231 %
Double Excitation Contribution (+/-): 0.0721 % / 99.5049 %
||T1||/||T2|| : 0.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.041264 |
| 3 3 | 1 1 | 70 | | -0.041264 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.961177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.013009
Printed all double excitations greater than 0.199576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.2967 %
Double Excitation Contribution (+/-): 5.8702 % / 72.8330 %
||T1||/||T2|| : 0.5202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.309103 |
| 3 3 | 1 1 | 70 | | 0.309103 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.812747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.092297
Printed all double excitations greater than 0.177430
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356706 9.706470
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356572 9.702816
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356576 9.702917
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.946675685435778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4301 %
Double Excitation Contribution (+/-): 0.0720 % / 99.4978 %
||T1||/||T2|| : 0.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.041647 |
| 3 3 | 1 1 | 70 | | -0.041647 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.960952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.013117
Printed all double excitations greater than 0.199569
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.580505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800734757 10.3423253766
2 0.4962192243 13.5028119661
3 0.5217953179 14.1987728737
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.923177853202318
@@ 2 2 -108.807032104603266
@@ 2 3 -108.781456011074482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9623 %
Double Excitation Contribution : 71.0377 %
||T1||/||T2|| : 0.6385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.521206 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215015 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.616978 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.461594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.107633
Printed all double excitations greater than 0.168568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7468 %
Double Excitation Contribution : 73.2532 %
||T1||/||T2|| : 0.6043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.496555 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.657641 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.442816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.103435
Printed all double excitations greater than 0.171176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.3191 %
Double Excitation Contribution : 41.6809 %
||T1||/||T2|| : 1.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.531244 |
| 6 5 | 1 1 | 66 | | -0.527611 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.236445 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.305238 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.414921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.152734
Printed all double excitations greater than 0.129122
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= 0.521795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382032 10.395611
2 0.498264 13.558446
3 0.523410 14.242698
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= 0.523410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381975 10.394077
2 0.498218 13.557205
3 0.523372 14.241667
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.779879675898300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6845 %
Double Excitation Contribution : 70.3155 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.527781 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.214217 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.614122 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.458076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.108967
Printed all double excitations greater than 0.167709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8769 %
Double Excitation Contribution : 72.1231 %
||T1||/||T2|| : 0.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.507220 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.647674 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.449484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.105597
Printed all double excitations greater than 0.169851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8546 %
Double Excitation Contribution : 40.1454 %
||T1||/||T2|| : 1.2210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.563850 |
| 6 5 | 1 1 | 66 | | -0.508161 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.224775 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.303964 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.407535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.154732
Printed all double excitations greater than 0.126721
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= 0.498218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382786 10.416134
2 0.499056 13.580017
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= 0.499056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382757 10.415353
2 0.499034 13.579401
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.804217498250367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9845 %
Double Excitation Contribution : 70.0155 %
||T1||/||T2|| : 0.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.530493 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213911 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.612941 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.456587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.109516
Printed all double excitations greater than 0.167351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3421 %
Double Excitation Contribution : 71.6579 %
||T1||/||T2|| : 0.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.511658 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.643404 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.452232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.106475
Printed all double excitations greater than 0.169302
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386238 10.510062
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386144 10.507505
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.917107623810566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3130 %
Double Excitation Contribution : 68.6870 %
||T1||/||T2|| : 0.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.542330 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212514 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.607693 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.449923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.111916
Printed all double excitations greater than 0.165755
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.534696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3634620019 9.8903041799
2 0.3837626275 10.4427123023
3 0.4396110045 11.9624239469
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.939789327033395
@@ 2 2 -108.919488701450945
@@ 2 3 -108.863640324428715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9920 %
Double Excitation Contribution (+/-): 0.1910 % / 15.8169 %
||T1||/||T2|| : 2.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.897679 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210016 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.292367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.183294
Printed all double excitations greater than 0.080020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5814 %
Double Excitation Contribution (+/-): 18.6356 % / 67.7830 %
||T1||/||T2|| : 0.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.126019 |
| 6 5 | 1 1 | 66 | | 0.326984 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.414599 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.204905 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.586064 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.484086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.073706
Printed all double excitations greater than 0.185923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3376 %
Double Excitation Contribution (+/-): 23.8518 % / 27.8106 %
||T1||/||T2|| : 0.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.675257 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.472004 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.322269 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.367206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.139050
Printed all double excitations greater than 0.143753
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= 0.439611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365157 9.936426
2 0.387606 10.547288
3 0.443271 12.062030
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= 0.443271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365109 9.935121
2 0.387462 10.543388
3 0.443135 12.058310
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= 0.443135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365111 9.935163
2 0.387467 10.543526
3 0.443140 12.058444
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.860111661737633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5262 %
Double Excitation Contribution (+/-): 0.1783 % / 14.2955 %
||T1||/||T2|| : 2.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.905952 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.205904 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.272556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.184961
Printed all double excitations greater than 0.076089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9103 %
Double Excitation Contribution (+/-): 18.2285 % / 69.8612 %
||T1||/||T2|| : 0.3677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.130940 |
| 6 5 | 1 1 | 66 | | 0.299031 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.409868 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.189508 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.590379 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.504277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.069023
Printed all double excitations greater than 0.187712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5774 %
Double Excitation Contribution (+/-): 24.9575 % / 29.4652 %
||T1||/||T2|| : 0.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.655309 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.482741 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.339090 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.375098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.135022
Printed all double excitations greater than 0.147543
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= 0.387467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365992 9.959149
2 0.389597 10.601465
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= 0.389597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365982 9.958876
2 0.389523 10.599464
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.913728174618925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2838 %
Double Excitation Contribution (+/-): 0.1740 % / 13.5422 %
||T1||/||T2|| : 2.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.910003 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.203307 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.262354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.185778
Printed all double excitations greater than 0.074071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1769 %
Double Excitation Contribution (+/-): 17.9880 % / 70.8351 %
||T1||/||T2|| : 0.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.133414 |
| 6 5 | 1 1 | 66 | | 0.285676 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.407055 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.592087 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.513840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.066864
Printed all double excitations greater than 0.188492
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366317 9.967989
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366316 9.967957
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.936935642027890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5734 %
Double Excitation Contribution (+/-): 0.1719 % / 13.2547 %
||T1||/||T2|| : 2.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.911551 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.202399 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.258284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.186090
Printed all double excitations greater than 0.073285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.580505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3800734757 10.3423253766
2 0.4962192243 13.5028119661
3 0.5217953179 14.1987728737
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.923177853202318
@@ 3 2 -108.807032104603266
@@ 3 3 -108.781456011074482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9623 %
Double Excitation Contribution : 71.0377 %
||T1||/||T2|| : 0.6385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.521206 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.616978 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215015 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.461594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.107633
Printed all double excitations greater than 0.168568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7468 %
Double Excitation Contribution : 73.2532 %
||T1||/||T2|| : 0.6043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.496555 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.442816 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.657641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.103435
Printed all double excitations greater than 0.171176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.3191 %
Double Excitation Contribution : 41.6809 %
||T1||/||T2|| : 1.1829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.531244 |
| 7 5 | 1 1 | 66 | | -0.527611 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.305238 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.236445 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.414921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.152734
Printed all double excitations greater than 0.129122
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= 0.521795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382032 10.395611
2 0.498264 13.558446
3 0.523410 14.242698
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= 0.523410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381975 10.394077
2 0.498218 13.557205
3 0.523372 14.241667
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.779879675898300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.6845 %
Double Excitation Contribution : 70.3155 %
||T1||/||T2|| : 0.6497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.527781 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.614122 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.214217 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.458076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.108967
Printed all double excitations greater than 0.167709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8769 %
Double Excitation Contribution : 72.1231 %
||T1||/||T2|| : 0.6217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.507220 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.449484 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.647674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.105597
Printed all double excitations greater than 0.169851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.8546 %
Double Excitation Contribution : 40.1454 %
||T1||/||T2|| : 1.2210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.563850 |
| 7 5 | 1 1 | 66 | | -0.508161 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.303964 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.224775 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.407535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.154732
Printed all double excitations greater than 0.126721
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= 0.498218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382786 10.416134
2 0.499056 13.580017
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= 0.499056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382757 10.415353
2 0.499034 13.579401
Converged root to diff. 0.000023 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.804217498250367
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.9845 %
Double Excitation Contribution : 70.0155 %
||T1||/||T2|| : 0.6544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.530493 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.612941 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213911 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.456587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.109516
Printed all double excitations greater than 0.167351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3421 %
Double Excitation Contribution : 71.6579 %
||T1||/||T2|| : 0.6289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.511658 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.452232 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.643404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.106475
Printed all double excitations greater than 0.169302
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386238 10.510062
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386144 10.507505
Converged root to diff. 0.000094 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.917107623810580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.3130 %
Double Excitation Contribution : 68.6870 %
||T1||/||T2|| : 0.6752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.542330 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.607693 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212514 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.449923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.111916
Printed all double excitations greater than 0.165755
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.534696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3634620019 9.8903041799
2 0.3837626275 10.4427123023
3 0.4396110045 11.9624239469
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.939789327033395
@@ 3 2 -108.919488701450945
@@ 3 3 -108.863640324428729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9920 %
Double Excitation Contribution (+/-): 0.1910 % / 15.8169 %
||T1||/||T2|| : 2.2906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.897679 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210016 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.292367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.183294
Printed all double excitations greater than 0.080020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.5814 %
Double Excitation Contribution (+/-): 18.6356 % / 67.7830 %
||T1||/||T2|| : 0.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.126019 |
| 7 5 | 1 1 | 66 | | 0.326984 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.586064 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.204905 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.414599 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.484086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.073706
Printed all double excitations greater than 0.185923
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3376 %
Double Excitation Contribution (+/-): 23.8518 % / 27.8106 %
||T1||/||T2|| : 0.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.675257 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.322269 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.472004 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.367206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.139050
Printed all double excitations greater than 0.143753
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= 0.439611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365157 9.936426
2 0.387606 10.547288
3 0.443271 12.062030
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= 0.443271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365109 9.935121
2 0.387462 10.543388
3 0.443135 12.058310
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= 0.443135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365111 9.935163
2 0.387467 10.543526
3 0.443140 12.058444
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.860111661737633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5262 %
Double Excitation Contribution (+/-): 0.1783 % / 14.2955 %
||T1||/||T2|| : 2.4308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.905952 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.205904 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.272556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.184961
Printed all double excitations greater than 0.076089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9103 %
Double Excitation Contribution (+/-): 18.2285 % / 69.8612 %
||T1||/||T2|| : 0.3677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.130940 |
| 7 5 | 1 1 | 66 | | 0.299031 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.590379 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.189508 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.409868 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.504277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.069023
Printed all double excitations greater than 0.187712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.5774 %
Double Excitation Contribution (+/-): 24.9575 % / 29.4652 %
||T1||/||T2|| : 0.9151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.655309 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.339090 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.482741 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.375098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.135022
Printed all double excitations greater than 0.147543
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= 0.387467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365992 9.959149
2 0.389597 10.601465
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= 0.389597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365982 9.958876
2 0.389523 10.599464
Converged root to diff. 0.000074 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.913728174618925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2838 %
Double Excitation Contribution (+/-): 0.1740 % / 13.5422 %
||T1||/||T2|| : 2.5081
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.910003 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.203307 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.262354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.185778
Printed all double excitations greater than 0.074071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.1769 %
Double Excitation Contribution (+/-): 17.9880 % / 70.8351 %
||T1||/||T2|| : 0.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.133414 |
| 7 5 | 1 1 | 66 | | 0.285676 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.592087 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.407055 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.513840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.066864
Printed all double excitations greater than 0.188492
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366317 9.967989
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366316 9.967957
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.936935642027890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9680 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5734 %
Double Excitation Contribution (+/-): 0.1719 % / 13.2547 %
||T1||/||T2|| : 2.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.911551 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.202399 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.258284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.186090
Printed all double excitations greater than 0.073285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.576539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160886418 11.3223478985
2 0.4764047273 12.9636320740
3 0.4919122402 13.3856129660
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.887162687111555
@@ 4 2 -108.826846601648739
@@ 4 3 -108.811339088735565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0289 %
Double Excitation Contribution : 99.9711 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011413 |
| 2 3 | 11 1 | 42 | | 0.003620 |
| 3 2 | 4 1 | 20 | | -0.011413 |
| 3 2 | 11 1 | 27 | | -0.003620 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484896 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484896 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484896 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.003400
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2084 %
Double Excitation Contribution : 99.7916 %
||T1||/||T2|| : 0.0457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.025929 |
| 2 3 | 2 1 | 33 | | 0.009169 |
| 3 2 | 1 1 | 17 | | 0.025929 |
| 3 2 | 2 1 | 18 | | 0.009169 |
| 4 1 | 1 2 | 9 | | 0.016614 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.388352 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.293925 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.555320 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.555320 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.293925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.009131
Printed all double excitations greater than 0.199791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9980 %
Double Excitation Contribution : 94.0020 %
||T1||/||T2|| : 0.2526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.162476 |
| 3 2 | 1 1 | 17 | | 0.162476 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.380776 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.592081 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.592081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.048982
Printed all double excitations greater than 0.193909
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= 0.491912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418535 11.388903
2 0.480014 13.061845
3 0.494456 13.454828
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= 0.494456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418463 11.386950
2 0.479911 13.059037
3 0.494382 13.452826
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.808869064089720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011429 |
| 2 3 | 11 1 | 42 | | 0.003622 |
| 3 2 | 4 1 | 20 | | -0.011429 |
| 3 2 | 11 1 | 27 | | -0.003622 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484835 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484835 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484835 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.003404
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2017 %
Double Excitation Contribution : 99.7983 %
||T1||/||T2|| : 0.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.025712 |
| 3 2 | 1 1 | 17 | | 0.025712 |
| 4 1 | 1 2 | 9 | | 0.015923 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.367770 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.303297 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557221 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557221 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.303297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.008981
Printed all double excitations greater than 0.199798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4982 %
Double Excitation Contribution : 93.5018 %
||T1||/||T2|| : 0.2636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.169433 |
| 3 2 | 1 1 | 17 | | 0.169433 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.373321 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.589378 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.589378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.050983
Printed all double excitations greater than 0.193393
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= 0.479911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418871 11.398047
2 0.480502 13.075123
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= 0.480502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418854 11.397597
2 0.480478 13.074482
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.822772959390093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0290 %
Double Excitation Contribution : 99.9710 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011430 |
| 2 3 | 11 1 | 42 | | 0.003623 |
| 3 2 | 4 1 | 20 | | -0.011430 |
| 3 2 | 11 1 | 27 | | -0.003623 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484829 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484829 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484829 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.003405
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2012 %
Double Excitation Contribution : 99.7988 %
||T1||/||T2|| : 0.0449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.025717 |
| 3 2 | 1 1 | 17 | | 0.025717 |
| 4 1 | 1 2 | 9 | | 0.015821 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.364809 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.304270 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.557643 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.557643 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.304270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.008972
Printed all double excitations greater than 0.199799
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420540 11.443463
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.420540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.420494 11.442228
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.882757167504892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0291 %
Double Excitation Contribution : 99.9709 %
||T1||/||T2|| : 0.0170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 35 | | 0.011445 |
| 2 3 | 11 1 | 42 | | 0.003625 |
| 3 2 | 4 1 | 20 | | -0.011445 |
| 3 2 | 11 1 | 27 | | -0.003625 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.484791 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.484791 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.484791 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.484791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.003409
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.583999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3498359609 9.5195207435
2 0.4014210238 10.9232217072
3 0.4817373503 13.1087401263
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.953415368011562
@@ 4 2 -108.901830305198530
@@ 4 3 -108.821513978684379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4200 %
Double Excitation Contribution (+/-): 0.0721 % / 99.5079 %
||T1||/||T2|| : 0.0649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.041100 |
| 3 2 | 1 1 | 17 | | -0.041100 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484013 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477268 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477268 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.012962
Printed all double excitations greater than 0.199580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4514 %
Double Excitation Contribution (+/-): 0.2085 % / 98.3401 %
||T1||/||T2|| : 0.1214
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.080078 |
| 3 2 | 1 1 | 17 | | -0.080078 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.470561 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.478338 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.478338 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.470561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.024095
Printed all double excitations greater than 0.198543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6422 %
Double Excitation Contribution (+/-): 1.1515 % / 96.2064 %
||T1||/||T2|| : 0.1647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.105650 |
| 2 3 | 2 1 | 33 | | -0.034826 |
| 3 2 | 1 1 | 17 | | 0.105650 |
| 3 2 | 2 1 | 18 | | 0.034826 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.863820 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230454 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.032509
Printed all double excitations greater than 0.197340
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= 0.481737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352994 9.605451
2 0.405141 11.024436
3 0.486545 13.239573
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= 0.486545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352851 9.601563
2 0.404973 11.019873
3 0.486329 13.233682
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= 0.486329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352857 9.601740
2 0.404980 11.020078
3 0.486338 13.233939
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.816912991152620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4241 %
Double Excitation Contribution (+/-): 0.0720 % / 99.5039 %
||T1||/||T2|| : 0.0653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.041321 |
| 3 2 | 1 1 | 17 | | -0.041321 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484029 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477100 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.477100 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.013025
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4931 %
Double Excitation Contribution (+/-): 0.2055 % / 98.3014 %
||T1||/||T2|| : 0.1231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.081233 |
| 3 2 | 1 1 | 17 | | -0.081233 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472508 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.477216 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.477216 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.024439
Printed all double excitations greater than 0.198501
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0111 %
Double Excitation Contribution (+/-): 1.1997 % / 95.7892 %
||T1||/||T2|| : 0.1762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.113298 |
| 2 3 | 2 1 | 33 | | -0.036156 |
| 3 2 | 1 1 | 17 | | 0.113298 |
| 3 2 | 2 1 | 18 | | 0.036156 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.859108 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.230070 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.230070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.034705
Printed all double excitations greater than 0.196966
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= 0.404980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355225 9.666156
2 0.407734 11.095003
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= 0.407734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.355146 9.664028
2 0.407645 11.092585
Converged root to diff. 0.000089 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.895606328856246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4274 %
Double Excitation Contribution (+/-): 0.0720 % / 99.5005 %
||T1||/||T2|| : 0.0655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.041501 |
| 3 2 | 1 1 | 17 | | -0.041501 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484060 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476958 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476958 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.013075
Printed all double excitations greater than 0.199572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5273 %
Double Excitation Contribution (+/-): 0.2036 % / 98.2692 %
||T1||/||T2|| : 0.1245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.082171 |
| 3 2 | 1 1 | 17 | | -0.082171 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473943 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476303 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.476303 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.024717
Printed all double excitations greater than 0.198467
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.355146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356614 9.703971
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.356614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.356574 9.702872
Converged root to diff. 0.000040 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.946677317830861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4293 %
Double Excitation Contribution (+/-): 0.0721 % / 99.4986 %
||T1||/||T2|| : 0.0657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.041603 |
| 3 2 | 1 1 | 17 | | -0.041603 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.484080 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.476877 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.476877 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.484080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.013105
Printed all double excitations greater than 0.199570
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.565961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2246464780 6.1129416246
2 0.3483155540 9.4781483655
3 0.5438897653 14.7999933717
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.078604850937921
@@ 5 2 -108.954935774976192
@@ 5 3 -108.759361563639203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7636 %
Double Excitation Contribution : 4.2364 %
||T1||/||T2|| : 4.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.685392 |
| 7 3 | 1 1 | 73 | | -0.685392 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057707 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060072 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057707 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195718
Printed all double excitations greater than 0.041165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2512 %
Double Excitation Contribution : 3.7488 %
||T1||/||T2|| : 5.0670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 2 | 30 | | 0.294396 |
| 6 2 | 1 1 | 57 | | 0.628133 |
| 7 3 | 1 1 | 73 | | 0.628133 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057915 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.196215
Printed all double excitations greater than 0.038724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4912 %
Double Excitation Contribution : 7.5088 %
||T1||/||T2|| : 3.5097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.912461 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068665 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067231 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087792 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087792 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057645 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.192345
Printed all double excitations greater than 0.054804
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= 0.543890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225134 6.126217
2 0.349694 9.515669
3 0.544174 14.807727
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= 0.544174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225128 6.126057
2 0.349679 9.515238
3 0.544171 14.807641
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.759080506274572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7630 %
Double Excitation Contribution : 4.2370 %
||T1||/||T2|| : 4.7541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.685368 |
| 7 3 | 1 1 | 73 | | -0.685368 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057587 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060002 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.057587 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2432 %
Double Excitation Contribution : 3.7568 %
||T1||/||T2|| : 5.0614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.196766 |
| 5 1 | 2 2 | 30 | | 0.295819 |
| 6 2 | 1 1 | 57 | | 0.627360 |
| 7 3 | 1 1 | 73 | | 0.627360 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057870 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.038765
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5091 %
Double Excitation Contribution : 7.4909 %
||T1||/||T2|| : 3.5142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.912351 |
+-----------------------------------------------------------------------------+
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068568 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.067173 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.087656 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.087656 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057564 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054739
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= 0.349679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228915 6.229098
2 0.359854 9.792115
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= 0.359854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228738 6.224268
2 0.359395 9.779648
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= 0.359395
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228745 6.224478
2 0.359414 9.780160
Converged root to diff. -0.000019 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.943837049800990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7594 %
Double Excitation Contribution : 4.2406 %
||T1||/||T2|| : 4.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.685183 |
| 7 3 | 1 1 | 73 | | -0.685183 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056638 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059498 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056638 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1861 %
Double Excitation Contribution : 3.8139 %
||T1||/||T2|| : 5.0219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | -0.210624 |
| 5 1 | 2 2 | 30 | | 0.306021 |
| 6 2 | 1 1 | 57 | | 0.621560 |
| 7 3 | 1 1 | 73 | | 0.621560 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057483 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.057483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039058
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230892 6.282898
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230861 6.282039
Converged root to diff. 0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.072390622053618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7593 %
Double Excitation Contribution : 4.2407 %
||T1||/||T2|| : 4.7519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.685088 |
| 7 3 | 1 1 | 73 | | -0.685088 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.056079 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059171 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.056079 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041186
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.482838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1228924154 3.3440727321
2 0.1692060366 4.6043304723
3 0.4750864501 12.9277599264
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.180358913543458
@@ 5 2 -109.134045292359460
@@ 5 3 -108.828164878857322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3248 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5059 %
||T1||/||T2|| : 12.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690292 |
| 7 3 | 1 1 | 73 | | 0.690292 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010657 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004423 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004135 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004045 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004045 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010657 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004423 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004135 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6036 %
||T1||/||T2|| : 11.7752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.693611 |
| 7 3 | 1 1 | 73 | | 0.693611 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005463 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004426 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005463 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004426 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009948 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004462 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008564 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012066 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007180 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005215 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004770 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009884 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003980 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004965 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004018 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004109 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004284 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008564 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004378 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012066 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004179 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007180 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009884 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004965 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004018 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004109 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004284 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005215 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009948 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004462 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004770 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003980 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005556 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003738 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010988 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004393 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003714 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003449 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004276 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003730 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004497 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004156 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012339 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003931 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005120 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004844 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008461 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007014 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003405 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010964 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003511 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003955 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003714 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004497 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004156 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005556 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003738 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010988 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004393 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004276 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003730 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003449 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003511 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005120 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003405 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004844 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008461 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007014 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010964 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012339 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003931 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003955 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005259 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005740 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007147 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005770 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004889 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006348 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004342 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005259 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005740 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007147 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004378 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004179 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005770 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004889 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006348 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8620 %
Double Excitation Contribution (+/-): 0.3201 % / 1.8179 %
||T1||/||T2|| : 6.7655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.817515 |
| 5 1 | 2 2 | 30 | | -0.461174 |
| 5 1 | 3 2 | 31 | | 0.296860 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039147 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039147 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040401 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029244
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= 0.475086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122944 3.345473
2 0.169322 4.607491
3 0.475133 12.929015
Converged root to diff. -0.000046 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.828118770815479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3248 %
Double Excitation Contribution (+/-): 0.1693 % / 0.5059 %
||T1||/||T2|| : 12.1283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690292 |
| 7 3 | 1 1 | 73 | | 0.690292 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004903 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005652 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004578 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004903 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005652 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004578 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010656 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004919 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008249 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004508 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004422 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004136 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004229 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003291 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004044 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004044 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004229 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003291 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004090 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008249 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008604 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004768 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004508 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007132 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005431 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003807 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003310 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003416 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003676 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010656 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004919 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004422 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004136 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005902 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004288 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006014 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003590 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006014 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003590 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010905 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004389 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003443 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006064 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010905 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006064 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003291 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004948 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003634 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003946 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004228 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004376 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012232 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004001 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006186 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003583 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004254 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008228 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006869 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011121 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007254 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003354 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011121 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007254 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006929 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003965 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003796 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003516 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003975 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005902 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004288 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010905 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003590 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004228 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004376 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006014 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003590 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006064 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010905 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004389 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003443 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006064 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004948 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003634 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003291 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003946 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006014 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011121 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007254 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006186 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003583 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006929 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003354 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003965 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003796 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004254 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008228 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006869 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011121 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007254 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012232 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004001 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003516 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003975 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004090 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008604 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004768 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003676 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007132 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005431 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003807 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003310 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199324
Printed all double excitations greater than 0.003287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2841 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6035 %
||T1||/||T2|| : 11.7768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.693606 |
| 7 3 | 1 1 | 73 | | 0.693606 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004774 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005464 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004427 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004774 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005464 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004427 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009939 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004460 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008568 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012079 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007188 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005219 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004766 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009879 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006943 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003977 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004964 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004017 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004108 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004283 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004059 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004059 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005369 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008568 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004374 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012079 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004177 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007188 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009879 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006943 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004964 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004017 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004108 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004283 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005219 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009939 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004766 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003977 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005621 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004336 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005555 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003737 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003412 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010984 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004392 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003479 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006085 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003715 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003448 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004275 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003728 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003841 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004498 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004154 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012333 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003929 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005911 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005118 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004835 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008454 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007012 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003404 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010960 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007168 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003510 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003954 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005621 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004336 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003715 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004498 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004154 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005555 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003737 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003412 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010984 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004392 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003479 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006085 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004275 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003728 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003448 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003841 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003510 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005911 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005118 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003404 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004835 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008454 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007012 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010960 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007168 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012333 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003929 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003954 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005258 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005738 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007140 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005768 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004887 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006346 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004341 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005258 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005738 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005369 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007140 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004374 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004177 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005768 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004887 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006346 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.003384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8631 %
Double Excitation Contribution (+/-): 0.3199 % / 1.8169 %
||T1||/||T2|| : 6.7674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.817521 |
| 5 1 | 2 2 | 30 | | -0.461173 |
| 5 1 | 3 2 | 31 | | 0.296869 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.039132 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.039132 |
| 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.040386 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.040386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197852
Printed all double excitations greater than 0.029236
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= 0.169322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124896 3.398599
2 0.173090 4.710025
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= 0.173090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124878 3.398101
2 0.173053 4.709007
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.130198482766275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3313 %
Double Excitation Contribution (+/-): 0.1685 % / 0.5002 %
||T1||/||T2|| : 12.1878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690049 |
| 7 3 | 1 1 | 73 | | 0.690049 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004924 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005659 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004924 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005659 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010508 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004848 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008084 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004429 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004277 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004110 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004170 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003900 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003900 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004170 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004214 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008084 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008678 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004855 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004429 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007027 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005373 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003779 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003384 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003719 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010508 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004848 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004277 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004110 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005888 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005973 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003788 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003593 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005973 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003593 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010845 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004372 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006054 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010845 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006054 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003277 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004905 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003587 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003943 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004180 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004306 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012067 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003960 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004064 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008100 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006795 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011066 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007244 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003342 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011066 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007244 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006897 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003960 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003788 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003520 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003966 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005888 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010845 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003593 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004180 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004306 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005973 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003788 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003593 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006054 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010845 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004372 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006054 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004905 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003587 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003277 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003943 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005973 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011066 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007244 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006897 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003342 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003960 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003788 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004064 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008100 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006795 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011066 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007244 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012067 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003960 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003520 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003966 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004214 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008678 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004855 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003719 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007027 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005373 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003779 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003271
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2858 %
Double Excitation Contribution (+/-): 0.1106 % / 0.6035 %
||T1||/||T2|| : 11.7909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.693371 |
| 7 3 | 1 1 | 73 | | 0.693371 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004809 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005489 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004457 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004809 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005489 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004457 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009793 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004382 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009004 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012429 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007496 |
| 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005359 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004609 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009826 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006919 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003945 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004955 |
| 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004004 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004074 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004254 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004003 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004003 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005155 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009004 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004289 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012429 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004064 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007496 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009826 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006919 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004955 |
| 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004004 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004074 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004254 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005359 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009793 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004382 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004609 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003945 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005614 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004337 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005510 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003735 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003415 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010924 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004383 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003477 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006077 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003723 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003438 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004252 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003683 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003842 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004465 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004106 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.012219 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003903 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005927 |
| 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.005116 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004579 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.008348 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006959 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003396 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010897 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007156 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003504 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003944 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005614 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004337 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003723 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004465 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004106 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005510 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003735 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003415 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010924 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004383 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003477 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006077 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004252 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003683 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003438 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003842 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003504 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005927 |
| 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.005116 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003396 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004579 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008348 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006959 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010897 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007156 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012219 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003903 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003944 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005234 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005712 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007054 |
| 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005761 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004861 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006315 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004334 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005234 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005712 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005155 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007054 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004289 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004064 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005761 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004861 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006315 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125145 3.405373
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.125145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125144 3.405339
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.178107407034489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3323 %
Double Excitation Contribution (+/-): 0.1683 % / 0.4994 %
||T1||/||T2|| : 12.1970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690028 |
| 7 3 | 1 1 | 73 | | 0.690028 |
+-----------------------------------------------------------------------------+
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004921 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005660 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004594 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.004921 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005660 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004594 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010486 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004837 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008060 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004417 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004265 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004106 |
| 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004163 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003883 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003883 |
| 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004163 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004221 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008060 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008686 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004862 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004417 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.007009 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005363 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003774 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003377 |
| 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.003724 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010486 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004837 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004265 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004106 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005885 |
| 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004285 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005969 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 |
| 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003594 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005969 |
| 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003594 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010836 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004370 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003437 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006053 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010836 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006053 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003275 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004898 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003583 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003942 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004174 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004298 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012049 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003955 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006184 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003594 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004046 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.008087 |
| 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.006787 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011059 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007242 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003339 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011059 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007242 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006890 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003958 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003786 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003519 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003964 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005885 |
| 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004285 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010836 |
| 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003594 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004174 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004298 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005969 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003594 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006053 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010836 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004370 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003437 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006053 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004898 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003583 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003275 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003942 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005969 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011059 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007242 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006184 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003594 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006890 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003339 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003958 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003786 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004046 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.008087 |
| 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006787 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011059 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007242 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012049 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003955 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003519 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003964 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.004221 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008686 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004862 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.003724 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.007009 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005363 |
| 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003774 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003269
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287415860 6.2243751803
2 0.5060279153 13.7697200231
3 0.6273049523 17.0698360744
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.074509742989932
@@ 6 2 -108.797223413691412
@@ 6 3 -108.675946376629113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9617 %
Double Excitation Contribution : 7.0383 %
||T1||/||T2|| : 3.6343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.951883 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149454 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091389 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192833
Printed all double excitations greater than 0.053060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6287 %
Double Excitation Contribution : 6.3713 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.864435 |
| 5 2 | 2 1 | 34 | | -0.337171 |
| 5 2 | 3 1 | 35 | | 0.246173 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112811 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053173 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5369 %
Double Excitation Contribution : 65.4631 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.202179 |
| 6 1 | 1 1 | 1 | | -0.506902 |
| 6 1 | 1 2 | 17 | | 0.119572 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.588277 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.211730 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.432588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.117536
Printed all double excitations greater than 0.161818
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= 0.627305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229226 6.237555
2 0.506867 13.792560
3 0.629058 17.117543
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= 0.629058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229207 6.237042
2 0.506835 13.791682
3 0.628986 17.115589
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.674264991873983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9831 %
Double Excitation Contribution : 7.0169 %
||T1||/||T2|| : 3.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.951970 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.149236 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.091236 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192855
Printed all double excitations greater than 0.052979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6673 %
Double Excitation Contribution : 6.3327 %
||T1||/||T2|| : 3.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.864346 |
| 5 2 | 2 1 | 34 | | -0.337700 |
| 5 2 | 3 1 | 35 | | 0.246580 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111880 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.053047 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9016 %
Double Excitation Contribution : 65.0984 %
||T1||/||T2|| : 0.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.203009 |
| 6 1 | 1 1 | 1 | | -0.509165 |
| 6 1 | 1 2 | 17 | | 0.119685 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.586413 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.210384 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.431651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.118155
Printed all double excitations greater than 0.161367
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= 0.506835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230511 6.272525
2 0.509066 13.852393
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= 0.509066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230490 6.271952
2 0.509030 13.851415
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.794221178178006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0442 %
Double Excitation Contribution : 6.9558 %
||T1||/||T2|| : 3.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.952225 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.148580 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.090779 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7698 %
Double Excitation Contribution : 6.2302 %
||T1||/||T2|| : 3.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.864096 |
| 5 2 | 2 1 | 34 | | -0.339169 |
| 5 2 | 3 1 | 35 | | 0.247624 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.109411 |
| 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052706 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049921
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232968 6.339373
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232950 6.338880
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.070301752910439
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1674 %
Double Excitation Contribution : 6.8326 %
||T1||/||T2|| : 3.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.952749 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.147220 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.089794 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193046
Printed all double excitations greater than 0.052279
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1865874862 5.0773037747
2 0.4712065448 12.8221823340
3 0.5958727616 16.2145226565
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.116663842789279
@@ 6 2 -108.832044784105975
@@ 6 3 -108.707378567335297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.2756 % / 1.2716 %
||T1||/||T2|| : 7.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977176 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030283 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054550 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026710 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.1975 % / 1.2251 %
||T1||/||T2|| : 8.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.825477 |
| 5 2 | 2 1 | 34 | | -0.435405 |
| 5 2 | 3 1 | 35 | | 0.312286 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.046107 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5789 %
Double Excitation Contribution (+/-): 14.3995 % / 70.0216 %
||T1||/||T2|| : 0.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.165308 |
| 6 1 | 1 1 | 1 | | -0.327664 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.524967 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.358966 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.582639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.078940
Printed all double excitations greater than 0.183762
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= 0.595873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187265 5.095738
2 0.472222 12.849812
3 0.598620 16.289281
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= 0.598620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187240 5.095047
2 0.472182 12.848721
3 0.598497 16.285936
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= 0.598497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187241 5.095078
2 0.472184 12.848770
3 0.598502 16.286074
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.704749093268049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.2743 % / 1.2676 %
||T1||/||T2|| : 7.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977159 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030371 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054444 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5900 %
Double Excitation Contribution (+/-): 0.1965 % / 1.2135 %
||T1||/||T2|| : 8.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.824820 |
| 5 2 | 2 1 | 34 | | -0.436255 |
| 5 2 | 3 1 | 35 | | 0.312877 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.045540 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1899 %
Double Excitation Contribution (+/-): 14.1367 % / 69.6734 %
||T1||/||T2|| : 0.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | 0.167087 |
| 6 1 | 1 1 | 1 | | -0.335501 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.521172 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.355519 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.583098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.080473
Printed all double excitations greater than 0.183096
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= 0.472184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188542 5.130481
2 0.474131 12.901758
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= 0.474131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188526 5.130065
2 0.474107 12.901094
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.829144817515271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4690 %
Double Excitation Contribution (+/-): 0.2719 % / 1.2592 %
||T1||/||T2|| : 8.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977119 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030520 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.054192 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6139 %
Double Excitation Contribution (+/-): 0.1945 % / 1.1916 %
||T1||/||T2|| : 8.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.823538 |
| 5 2 | 2 1 | 34 | | -0.437952 |
| 5 2 | 3 1 | 35 | | 0.313957 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044477 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.034061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023547
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190945 5.195891
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190931 5.195509
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.112319889740704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4923 %
Double Excitation Contribution (+/-): 0.2666 % / 1.2411 %
||T1||/||T2|| : 8.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.977079 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030752 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.053644 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024558
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2287415860 6.2243751803
2 0.5060279153 13.7697200231
3 0.6273049523 17.0698360744
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.074509742989946
@@ 7 2 -108.797223413691412
@@ 7 3 -108.675946376629128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9617 %
Double Excitation Contribution : 7.0383 %
||T1||/||T2|| : 3.6343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.951883 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.069045 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091389 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149454 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192833
Printed all double excitations greater than 0.053060
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6287 %
Double Excitation Contribution : 6.3713 %
||T1||/||T2|| : 3.8335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.864435 |
| 5 3 | 2 1 | 42 | | -0.337171 |
| 5 3 | 3 1 | 43 | | 0.246173 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112811 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053173 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.193524
Printed all double excitations greater than 0.050483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5369 %
Double Excitation Contribution : 65.4631 %
||T1||/||T2|| : 0.7263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.202179 |
| 7 1 | 1 1 | 1 | | -0.506902 |
| 7 1 | 1 2 | 17 | | 0.119572 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.211730 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.588277 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.432588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.117536
Printed all double excitations greater than 0.161818
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= 0.627305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229226 6.237555
2 0.506867 13.792560
3 0.629058 17.117543
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= 0.629058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229207 6.237042
2 0.506835 13.791682
3 0.628986 17.115589
Converged root to diff. 0.000072 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.674264991873997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9831 %
Double Excitation Contribution : 7.0169 %
||T1||/||T2|| : 3.6402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.951970 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068895 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.091236 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.149236 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.192855
Printed all double excitations greater than 0.052979
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6673 %
Double Excitation Contribution : 6.3327 %
||T1||/||T2|| : 3.8459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.864346 |
| 5 3 | 2 1 | 42 | | -0.337700 |
| 5 3 | 3 1 | 43 | | 0.246580 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111880 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.053047 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.193564
Printed all double excitations greater than 0.050330
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.9016 %
Double Excitation Contribution : 65.0984 %
||T1||/||T2|| : 0.7322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.203009 |
| 7 1 | 1 1 | 1 | | -0.509165 |
| 7 1 | 1 2 | 17 | | 0.119685 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.210384 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.586413 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.431651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.118155
Printed all double excitations greater than 0.161367
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= 0.506835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230511 6.272525
2 0.509066 13.852393
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= 0.509066
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230490 6.271952
2 0.509030 13.851415
Converged root to diff. 0.000036 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.794221178178006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0442 %
Double Excitation Contribution : 6.9558 %
||T1||/||T2|| : 3.6574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.952225 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.068475 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.090779 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.148580 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.192919
Printed all double excitations greater than 0.052748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7698 %
Double Excitation Contribution : 6.2302 %
||T1||/||T2|| : 3.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.864096 |
| 5 3 | 2 1 | 42 | | -0.339169 |
| 5 3 | 3 1 | 43 | | 0.247624 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.109411 |
| 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052706 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049921
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232968 6.339373
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232950 6.338880
Converged root to diff. 0.000018 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.070301752910453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1674 %
Double Excitation Contribution : 6.8326 %
||T1||/||T2|| : 3.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.952749 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.067670 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.089794 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.147220 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.193046
Printed all double excitations greater than 0.052279
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1865874862 5.0773037747
2 0.4712065448 12.8221823340
3 0.5958727616 16.2145226565
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.116663842789293
@@ 7 2 -108.832044784105975
@@ 7 3 -108.707378567335297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4528 %
Double Excitation Contribution (+/-): 0.2756 % / 1.2716 %
||T1||/||T2|| : 7.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977176 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025292 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026710 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054550 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030283 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.024998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5773 %
Double Excitation Contribution (+/-): 0.1975 % / 1.2251 %
||T1||/||T2|| : 8.3241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.825477 |
| 5 3 | 2 1 | 42 | | -0.435405 |
| 5 3 | 3 1 | 43 | | 0.312286 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.046107 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198572
Printed all double excitations greater than 0.023855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.5789 %
Double Excitation Contribution (+/-): 14.3995 % / 70.0216 %
||T1||/||T2|| : 0.4296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.165308 |
| 7 1 | 1 1 | 1 | | -0.327664 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.358966 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.524967 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.582639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.078940
Printed all double excitations greater than 0.183762
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= 0.595873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187265 5.095738
2 0.472222 12.849812
3 0.598620 16.289281
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= 0.598620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187240 5.095047
2 0.472182 12.848721
3 0.598497 16.285936
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= 0.598497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187241 5.095078
2 0.472184 12.848770
3 0.598502 16.286074
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.704749093268049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4581 %
Double Excitation Contribution (+/-): 0.2743 % / 1.2676 %
||T1||/||T2|| : 7.9910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977159 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025236 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026652 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054444 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5900 %
Double Excitation Contribution (+/-): 0.1965 % / 1.2135 %
||T1||/||T2|| : 8.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.824820 |
| 5 3 | 2 1 | 42 | | -0.436255 |
| 5 3 | 3 1 | 43 | | 0.312877 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.045540 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.1899 %
Double Excitation Contribution (+/-): 14.1367 % / 69.6734 %
||T1||/||T2|| : 0.4395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | 0.167087 |
| 7 1 | 1 1 | 1 | | -0.335501 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.355519 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.521172 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.583098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.080473
Printed all double excitations greater than 0.183096
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= 0.472184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188542 5.130481
2 0.474131 12.901758
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= 0.474131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.188526 5.130065
2 0.474107 12.901094
Converged root to diff. 0.000024 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.829144817515271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4690 %
Double Excitation Contribution (+/-): 0.2719 % / 1.2592 %
||T1||/||T2|| : 8.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977119 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025144 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026554 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.054192 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198463
Printed all double excitations greater than 0.024747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6139 %
Double Excitation Contribution (+/-): 0.1945 % / 1.1916 %
||T1||/||T2|| : 8.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.823538 |
| 5 3 | 2 1 | 42 | | -0.437952 |
| 5 3 | 3 1 | 43 | | 0.313957 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044477 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.034061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023547
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.188526
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190945 5.195891
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190931 5.195509
Converged root to diff. 0.000014 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.112319889740704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4923 %
Double Excitation Contribution (+/-): 0.2666 % / 1.2411 %
||T1||/||T2|| : 8.0825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.977079 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.024960 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026268 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.053644 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198487
Printed all double excitations greater than 0.024558
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.739374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2014094885 5.4806309748
2 0.2202716121 5.9938954671
3 0.7117653395 19.3681201212
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.101841840460068
@@ 8 2 -109.082979716858802
@@ 8 3 -108.591485989423958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2676 %
Double Excitation Contribution : 2.7324 %
||T1||/||T2|| : 5.9664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689534 |
| 7 2 | 1 1 | 17 | | -0.689534 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008039 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010044 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007811 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008039 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010044 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007811 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011270 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022704 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013061 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012002 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011141 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009770 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007735 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017053 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020113 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013357 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011141 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007586 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012519 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008691 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011599 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007695 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022704 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013061 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012002 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011141 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012519 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008691 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009770 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007735 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011599 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007695 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011270 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017053 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020113 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013357 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011141 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007586 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008597 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021363 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006951 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011353 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006951 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021363 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008018 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007772 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007967 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011353 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010218 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010218 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022109 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022109 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008361 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008597 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011353 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006951 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011353 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006951 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021363 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021363 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008018 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007772 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007967 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022109 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010218 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010218 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022109 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008361 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011270 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011141 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009216 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008977 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015037 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008938 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007089 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011141 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010497 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012519 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008143 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006733 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007890 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008691 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016268 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013209 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011270 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011141 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016268 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008938 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013209 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008977 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011141 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010497 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012519 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008143 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006733 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007890 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008691 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009216 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015037 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197249
Printed all double excitations greater than 0.006612
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7723 %
Double Excitation Contribution : 4.2277 %
||T1||/||T2|| : 4.7596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.685626 |
| 7 2 | 1 1 | 17 | | 0.685626 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058822 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060639 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058822 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195727
Printed all double excitations greater than 0.041123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3495 %
Double Excitation Contribution : 16.6505 %
||T1||/||T2|| : 2.2374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.636044 |
| 7 2 | 2 1 | 18 | | 0.636060 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.089026 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104422 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.089024 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104424 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.095402 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.095404 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138978 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100539 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100537 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.182592
Printed all double excitations greater than 0.081610
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= 0.711765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202186 5.501753
2 0.221041 6.014832
3 0.712361 19.384341
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= 0.712361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.202170 5.501329
2 0.221025 6.014407
3 0.712350 19.384022
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.590901613193950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2617 %
Double Excitation Contribution : 2.7383 %
||T1||/||T2|| : 5.9598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.689477 |
| 7 2 | 1 1 | 17 | | -0.689477 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008056 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010056 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.007825 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008056 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010056 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.007825 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011268 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022824 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013179 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012087 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011135 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009779 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007741 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017152 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020213 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013432 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011135 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007622 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012516 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008690 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011613 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007703 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022824 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013179 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012087 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011135 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012516 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008690 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009779 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007741 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011613 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007703 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011268 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017152 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020213 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013432 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011135 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007622 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011056 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008598 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021357 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006954 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011350 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006954 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011845 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021357 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011845 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008015 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007759 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007970 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011350 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010227 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010227 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022104 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022104 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014428 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014428 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008359 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011056 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008598 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011350 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006954 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011350 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006954 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021357 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011845 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021357 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011845 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008015 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007759 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007970 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022104 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010227 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010227 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022104 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014428 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014428 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008359 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011268 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011135 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009343 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008973 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015033 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008935 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007091 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011135 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010431 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012516 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008128 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006723 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007886 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008690 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016377 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013200 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011268 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011135 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016377 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008935 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013200 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008973 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011135 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010431 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012516 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008128 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006723 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007886 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008690 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009343 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015033 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197243
Printed all double excitations greater than 0.006619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7704 %
Double Excitation Contribution : 4.2296 %
||T1||/||T2|| : 4.7585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.685584 |
| 7 2 | 1 1 | 17 | | 0.685584 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.058646 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.060534 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.058646 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.060534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4688 %
Double Excitation Contribution : 16.5312 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.636471 |
| 7 2 | 2 1 | 18 | | 0.636483 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.088872 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.104200 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.088870 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.104201 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.094528 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.094529 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.138433 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.100204 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.100203 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.138431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.182723
Printed all double excitations greater than 0.081317
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= 0.221025
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212108 5.771757
2 0.231012 6.286143
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= 0.231012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211958 5.767669
2 0.230858 6.281972
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= 0.230858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.211960 5.767730
2 0.230860 6.282033
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.072390850766581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1906 %
Double Excitation Contribution : 2.8094 %
||T1||/||T2|| : 5.8817
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.688759 |
| 7 2 | 1 1 | 17 | | -0.688759 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008251 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010211 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008000 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008251 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010211 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008000 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011225 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024382 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014485 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013092 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011075 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007034 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007819 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018319 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021296 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014292 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011075 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008021 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012458 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007813 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024382 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014485 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013092 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011075 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007034 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012458 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007819 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007813 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011225 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018319 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021296 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014292 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011075 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008021 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011040 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008611 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021257 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006981 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011267 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006981 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021257 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007945 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007568 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011267 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010301 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010301 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022001 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022001 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008339 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011040 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008611 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011267 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006981 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011267 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006981 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021257 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021257 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007945 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007568 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022001 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010301 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010301 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022001 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008339 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011225 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011075 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008073 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010749 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008905 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014984 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008900 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007138 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011075 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009601 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012458 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007918 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007804 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017560 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013040 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011225 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011075 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017560 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008900 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013040 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008905 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011075 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009601 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012458 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007918 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007804 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008073 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010749 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014984 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.197171
Printed all double excitations greater than 0.006705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7590 %
Double Excitation Contribution : 4.2410 %
||T1||/||T2|| : 4.7518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.685085 |
| 7 2 | 1 1 | 17 | | 0.685085 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056080 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059180 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056080 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041187
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.211960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212241 5.775375
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.212241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212237 5.775266
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.091014194443815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1890 %
Double Excitation Contribution : 2.8110 %
||T1||/||T2|| : 5.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.688747 |
| 7 2 | 1 1 | 17 | | -0.688747 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.008257 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.010221 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008006 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.008257 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.010221 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008006 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011223 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.024409 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014521 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.013117 |
| 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011074 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007049 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009892 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007820 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018340 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021326 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014313 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011074 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008035 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012457 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008668 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011836 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007815 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.024409 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014521 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.013117 |
| 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011074 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007049 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012457 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008668 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009892 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007820 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011836 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007815 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011223 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018340 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021326 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014313 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011074 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008035 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011039 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008612 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021254 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006982 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011266 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006982 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011842 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021254 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.011842 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007943 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007566 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007971 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011266 |
| 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.010299 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.010299 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022000 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022000 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014423 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014423 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008338 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011039 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008612 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011266 |
| 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006982 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011266 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006982 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021254 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.011842 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021254 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011842 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007943 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007566 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007971 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022000 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.010299 |
| 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.010299 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022000 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014423 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014423 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008338 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011223 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006713 |
| 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011074 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.008110 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010780 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008903 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008898 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007136 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011074 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009586 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012457 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.007915 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007802 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008668 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017586 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013031 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011223 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011074 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017586 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006713 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008898 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013031 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008903 |
| 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011074 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009586 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012457 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.007915 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007802 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008668 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.008110 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010780 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.006706
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.737391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647555504 4.4832265817
2 0.1937197300 5.2713820026
3 0.6491447172 17.6641263076
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.138495778583945
@@ 8 2 -109.109531598930502
@@ 8 3 -108.654106611749086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2838 %
Double Excitation Contribution (+/-): 0.1144 % / 0.6018 %
||T1||/||T2|| : 11.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693890 |
| 7 2 | 1 1 | 17 | | 0.693890 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004729 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005429 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004388 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004729 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005429 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004388 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005789 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005812 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004277 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005806 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012276 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008076 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007047 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003657 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005789 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005812 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004277 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005806 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005634 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012276 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004474 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008076 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004305 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007047 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003657 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004333 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011041 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003407 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004533 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004200 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006091 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003702 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004399 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003456 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004293 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003777 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003838 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005598 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012441 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003952 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005884 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005113 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003514 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005134 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008558 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007058 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004912 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003411 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011019 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007178 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003961 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004333 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005598 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003407 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003702 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004399 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011041 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006091 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004293 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003777 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003456 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003838 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004533 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004200 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011019 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005884 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005113 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003411 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005134 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008558 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007058 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003514 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004912 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007178 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012441 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003952 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003961 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005281 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005761 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004129 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007226 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004342 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003513 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005778 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004951 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006374 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004123 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | -0.003387 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004010 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004347 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005042 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005165 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003845 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005281 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005761 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004305 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005778 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005042 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005165 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004342 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003845 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004951 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006374 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004123 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | -0.003387 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004010 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004347 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005634 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004474 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004129 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007226 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7733 %
Double Excitation Contribution (+/-): 0.1375 % / 1.0892 %
||T1||/||T2|| : 8.9731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.694387 |
| 7 2 | 1 1 | 17 | | 0.694387 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030476 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030872 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030476 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7348 %
Double Excitation Contribution (+/-): 0.7783 % / 96.4870 %
||T1||/||T2|| : 0.1677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.061563 |
| 6 3 | 2 1 | 34 | | -0.041220 |
| 7 2 | 2 1 | 18 | | -0.041220 |
| 8 1 | 1 2 | 9 | | -0.129890 |
| 8 1 | 2 2 | 10 | | -0.049105 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672077 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.033074
Printed all double excitations greater than 0.197246
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= 0.649145
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166480 4.530157
2 0.195708 5.325491
3 0.652876 17.765653
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= 0.652876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166415 4.528374
2 0.195636 5.323514
3 0.652723 17.761498
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= 0.652723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166417 4.528448
2 0.195639 5.323595
3 0.652729 17.761661
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.650522286994786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2837 %
Double Excitation Contribution (+/-): 0.1137 % / 0.6026 %
||T1||/||T2|| : 11.7733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693783 |
| 7 2 | 1 1 | 17 | | 0.693783 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004746 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005442 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004403 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004746 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005442 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004403 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005897 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005917 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004347 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005802 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004066 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012336 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008158 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007106 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003688 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005897 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.005917 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004347 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005802 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004066 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005542 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012336 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004435 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008158 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004258 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007106 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003688 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005626 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011020 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003409 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004522 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004184 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006089 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003708 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004397 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003479 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003453 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004290 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003762 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003839 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005584 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012402 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005894 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003513 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005025 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008519 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.007041 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004904 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003409 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010998 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007175 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003959 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005626 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005584 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003409 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003708 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004397 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003479 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011020 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006089 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004290 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003762 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003453 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003839 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004522 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004184 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010998 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005894 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003409 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005025 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008519 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.007041 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003513 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004904 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007175 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012402 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003959 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005273 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005753 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004231 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007198 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004329 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003510 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005775 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004884 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004103 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003999 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004346 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004893 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005267 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003828 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005273 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005753 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004258 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005775 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004893 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005267 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004329 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003828 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004884 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004103 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003999 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004346 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005542 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004435 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004231 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007198 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.003385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7793 %
Double Excitation Contribution (+/-): 0.1368 % / 1.0839 %
||T1||/||T2|| : 8.9954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.694306 |
| 7 2 | 1 1 | 17 | | 0.694306 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030092 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.030694 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030092 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.030694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198776
Printed all double excitations greater than 0.022097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8119 %
Double Excitation Contribution (+/-): 0.7714 % / 96.4167 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.062716 |
| 6 3 | 2 1 | 34 | | -0.042870 |
| 7 2 | 2 1 | 18 | | -0.042870 |
| 8 1 | 1 2 | 9 | | -0.131146 |
| 8 1 | 2 2 | 10 | | -0.049245 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671708 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.033538
Printed all double excitations greater than 0.197168
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= 0.195639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172811 4.702424
2 0.203117 5.527091
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= 0.203117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172735 4.700347
2 0.203031 5.524741
Converged root to diff. 0.000086 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.100220824117415
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2857 %
Double Excitation Contribution (+/-): 0.1108 % / 0.6036 %
||T1||/||T2|| : 11.7895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693388 |
| 7 2 | 1 1 | 17 | | 0.693388 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004807 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005487 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004454 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004807 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005487 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004454 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006259 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006253 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004573 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005783 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012514 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008407 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007289 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003786 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006259 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006253 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004573 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005783 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005174 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012514 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004294 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008407 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004073 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007289 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003786 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005615 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010928 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004469 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004109 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003735 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003723 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004254 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003687 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005514 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012226 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003905 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005925 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005116 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003505 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004598 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008355 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006962 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004863 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003397 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010902 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007157 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003945 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005615 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003735 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005514 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003723 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010928 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004254 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003687 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004469 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004109 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010902 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005925 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005116 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003397 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004598 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008355 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006962 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003505 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004863 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007157 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012226 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003905 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003945 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005236 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005714 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003515 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004562 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007085 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004276 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003498 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004621 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006318 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004008 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003947 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004348 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005591 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003762 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005236 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005714 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004073 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004348 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005591 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004276 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003762 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004621 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006318 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004008 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003947 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005174 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003515 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004294 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004562 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007085 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8048 %
Double Excitation Contribution (+/-): 0.1337 % / 1.0616 %
||T1||/||T2|| : 9.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.694021 |
| 7 2 | 1 1 | 17 | | 0.694021 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.028640 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029968 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.028640 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021865
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173055 4.709069
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173052 4.708982
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.130199409347711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2858 %
Double Excitation Contribution (+/-): 0.1106 % / 0.6035 %
||T1||/||T2|| : 11.7906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.693376 |
| 7 2 | 1 1 | 17 | | 0.693376 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.004808 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005490 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004456 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.004808 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005490 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004456 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006272 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006263 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004580 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005782 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004063 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012521 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008415 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007295 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003790 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006272 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006263 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004580 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005782 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004063 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005156 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012521 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004292 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008415 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004065 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007295 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003790 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005614 |
| 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010926 |
| 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003415 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004466 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004107 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003736 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006077 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003722 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004383 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003477 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | 0.003439 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004253 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003684 |
| 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003843 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005511 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012221 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005928 |
| 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.005115 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003504 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004585 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.008350 |
| 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006960 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004861 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003396 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010899 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007156 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003944 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005614 |
| 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003736 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005511 |
| 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003415 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003722 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004383 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003477 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010926 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006077 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004253 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003684 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | 0.003439 |
| 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003843 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004466 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004107 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010899 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005928 |
| 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.005115 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003396 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004585 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.008350 |
| 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006960 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003504 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004861 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007156 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012221 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003944 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005234 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005713 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.003533 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004571 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.007079 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004272 |
| 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003496 |
| 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005761 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004612 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 |
| 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004003 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003946 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004335 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004329 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005600 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003758 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005234 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005713 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004065 |
| 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005761 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004329 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005600 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004272 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003758 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004612 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 |
| 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004003 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003946 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004335 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005156 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.003533 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004292 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004571 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.007079 |
| 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.003380
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8138174922
Total MP2 energy: -109.3126415380
Total CC2 energy: -109.3346068860
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5488333 | 14.93451 | 120454.983 | 93.21 |
| ^1Ag | 2 | 0.6534562 | 17.78145 | 143417.057 | 95.16 |
| ^1Ag | 3 | 0.6596495 | 17.94998 | 144776.335 | 93.80 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5233613 | 14.24138 | 114864.519 | 97.65 |
| ^3Ag | 2 | 0.6318567 | 17.19370 | 138676.515 | 98.47 |
| ^3Ag | 3 | 0.6492401 | 17.66672 | 142491.723 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 |
| ^1B3u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 |
| ^1B3u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 |
| ^3B3u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 |
| ^3B3u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4679758 | 12.73427 | 102708.817 | 86.26 |
| ^1B2u | 2 | 0.5781852 | 15.73322 | 126896.979 | 96.28 |
| ^1B2u | 3 | 0.6272890 | 17.06940 | 137674.014 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3901568 | 10.61671 | 85629.518 | 97.14 |
| ^3B2u | 2 | 0.5595917 | 15.22726 | 122816.176 | 98.86 |
| ^3B2u | 3 | 0.6216304 | 16.91542 | 136432.097 | 97.44 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6534559 | 17.78144 | 143416.991 | 93.91 |
| ^1B1g | 2 | 0.6595124 | 17.94624 | 144746.229 | 94.48 |
| ^1B1g | 3 | 0.9607603 | 26.14362 | 210862.508 | 93.25 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6492398 | 17.66671 | 142491.667 | 98.48 |
| ^3B1g | 2 | 0.6594847 | 17.94549 | 144740.169 | 98.24 |
| ^3B1g | 3 | 0.9591425 | 26.09960 | 210507.448 | 97.82 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2834336 | 7.71262 | 62206.484 | 97.26 |
| ^1B1u | 2 | 0.4232619 | 11.51754 | 92895.254 | 96.64 |
| ^1B1u | 3 | 0.5500866 | 14.96862 | 120730.047 | 93.63 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1761548 | 4.79341 | 38661.500 | 99.40 |
| ^3B1u | 2 | 0.2188756 | 5.95591 | 48037.638 | 99.36 |
| ^3B1u | 3 | 0.4915129 | 13.37475 | 107874.611 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 |
| ^1B2g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 |
| ^1B2g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 |
| ^3B2g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 |
| ^3B2g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2505589 | 6.81805 | 54991.315 | 94.25 |
| ^1B3g | 2 | 0.5630641 | 15.32175 | 123578.281 | 96.89 |
| ^1B3g | 3 | 0.6990105 | 19.02104 | 153415.060 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2134872 | 5.80928 | 46855.028 | 98.46 |
| ^3B3g | 2 | 0.5251624 | 14.29040 | 115259.818 | 99.20 |
| ^3B3g | 3 | 0.6801710 | 18.50839 | 149280.282 | 98.37 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2578320 | 7.01597 | 56587.591 | 97.70 |
| ^1Au | 2 | 0.2834336 | 7.71262 | 62206.488 | 97.26 |
| ^1Au | 3 | 0.7705161 | 20.96681 | 169108.730 | 94.89 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2188755 | 5.95590 | 48037.609 | 99.36 |
| ^3Au | 2 | 0.2558475 | 6.96197 | 56152.044 | 99.16 |
| ^3Au | 3 | 0.7659027 | 20.84127 | 168096.202 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7857735970
2 ^1Ag -108.6811506852
3 ^1Ag -108.6749573601
1 ^3Ag -108.8112456237
2 ^3Ag -108.7027501850
3 ^3Ag -108.6853668193
1 ^1B3u -108.8666310765
2 ^1B3u -108.7564217032
3 ^1B3u -108.7073179179
1 ^3B3u -108.9444500926
2 ^3B3u -108.7750152073
3 ^3B3u -108.7129765066
1 ^1B2u -108.8666310765
2 ^1B2u -108.7564217032
3 ^1B2u -108.7073179179
1 ^3B2u -108.9444500926
2 ^3B2u -108.7750152073
3 ^3B2u -108.7129765066
1 ^1B1g -108.6811509891
2 ^1B1g -108.6750945336
3 ^1B1g -108.3738465967
1 ^3B1g -108.6853670762
2 ^3B1g -108.6751221456
3 ^3B1g -108.3754643717
1 ^1B1u -109.0511732861
2 ^1B1u -108.9113449605
3 ^1B1u -108.7845203138
1 ^3B1u -109.1584521300
2 ^3B1u -109.1157313024
3 ^3B1u -108.8430939873
1 ^1B2g -109.0840480162
2 ^1B2g -108.7715428049
3 ^1B2g -108.6355964343
1 ^3B2g -109.1211196661
2 ^3B2g -108.8094445092
3 ^3B2g -108.6544358686
1 ^1B3g -109.0840480162
2 ^1B3g -108.7715428049
3 ^1B3g -108.6355964343
1 ^3B3g -109.1211196661
2 ^3B3g -108.8094445092
3 ^3B3g -108.6544358686
1 ^1Au -109.0767748466
2 ^1Au -109.0511732680
3 ^1Au -108.5640908127
1 ^3Au -109.1157314324
2 ^3Au -109.0787593479
3 ^3Au -108.5687042256
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.3346068860
Total CCSD energy: -109.2656591345
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4345847 | 11.82565 | 95380.318 | 2.01 |
| ^1Ag | 2 | 0.5595809 | 15.22697 | 122813.808 | 92.25 |
| ^1Ag | 3 | 0.5630584 | 15.32160 | 123577.037 | 42.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4335178 | 11.79662 | 95146.158 | 0.67 |
| ^3Ag | 2 | 0.5338146 | 14.52583 | 117158.758 | 98.36 |
| ^3Ag | 3 | 0.5979514 | 16.27109 | 131235.162 | 82.02 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 |
| ^1B3u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 |
| ^1B3u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 |
| ^3B3u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 |
| ^3B3u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4364783 | 11.87718 | 95795.917 | 63.68 |
| ^1B2u | 2 | 0.5535505 | 15.06287 | 121490.283 | 95.01 |
| ^1B2u | 3 | 0.5805046 | 15.79633 | 127406.039 | 31.91 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3799209 | 10.33817 | 83382.996 | 96.44 |
| ^3B2u | 2 | 0.4880267 | 13.27988 | 107109.479 | 8.23 |
| ^3B2u | 3 | 0.5346963 | 14.54983 | 117352.271 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4956422 | 13.48711 | 108780.897 | 0.03 |
| ^1B1g | 2 | 0.5630576 | 15.32158 | 123576.857 | 29.36 |
| ^1B1g | 3 | 0.5765390 | 15.68842 | 126535.681 | 0.73 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4335177 | 11.79662 | 95146.136 | 0.67 |
| ^3B1g | 2 | 0.4918764 | 13.38464 | 107954.382 | 3.64 |
| ^3B1g | 3 | 0.5839986 | 15.89141 | 128172.882 | 60.86 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2413687 | 6.56798 | 52974.300 | 95.76 |
| ^1B1u | 2 | 0.4117923 | 11.20544 | 90377.964 | 96.05 |
| ^1B1u | 3 | 0.5659607 | 15.40057 | 124214.016 | 94.17 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1212591 | 3.29963 | 26613.294 | 99.40 |
| ^3B1u | 2 | 0.1752326 | 4.76832 | 38459.106 | 99.32 |
| ^3B1u | 3 | 0.4828385 | 13.13870 | 105970.793 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 |
| ^1B2g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 |
| ^1B2g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 |
| ^3B2g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 |
| ^3B2g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2377961 | 6.47076 | 52190.206 | 94.32 |
| ^1B3g | 2 | 0.5280410 | 14.36873 | 115891.607 | 95.40 |
| ^1B3g | 3 | 0.6690354 | 18.20538 | 146836.304 | 93.21 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1942477 | 5.28575 | 42632.433 | 98.71 |
| ^3B3g | 2 | 0.4874633 | 13.26455 | 106985.835 | 98.96 |
| ^3B3g | 3 | 0.6548576 | 17.81958 | 143724.628 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2207217 | 6.00614 | 48442.823 | 97.03 |
| ^1Au | 2 | 0.2413689 | 6.56798 | 52974.344 | 95.76 |
| ^1Au | 3 | 0.7393736 | 20.11938 | 162273.754 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1752320 | 4.76830 | 38458.970 | 99.32 |
| ^3Au | 2 | 0.2112750 | 5.74909 | 46369.501 | 98.91 |
| ^3Au | 3 | 0.7373906 | 20.06542 | 161838.524 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8310744256
2 ^1Ag -108.7060782452
3 ^1Ag -108.7026007191
1 ^3Ag -108.8321413382
2 ^3Ag -108.7318445493
3 ^3Ag -108.6677077339
1 ^1B3u -108.8291808171
2 ^1B3u -108.7121086697
3 ^1B3u -108.6851545007
1 ^3B3u -108.8857382452
2 ^3B3u -108.7776324330
3 ^3B3u -108.7309628395
1 ^1B2u -108.8291808171
2 ^1B2u -108.7121086697
3 ^1B2u -108.6851545007
1 ^3B2u -108.8857382452
2 ^3B2u -108.7776324330
3 ^3B2u -108.7309628395
1 ^1B1g -108.7700168922
2 ^1B1g -108.7026015396
3 ^1B1g -108.6891201472
1 ^3B1g -108.8321414375
2 ^3B1g -108.7737827751
3 ^3B1g -108.6816605077
1 ^1B1u -109.0242904603
2 ^1B1u -108.8538668267
3 ^1B1u -108.6996984296
1 ^3B1u -109.1444000450
2 ^3B1u -109.0904265509
3 ^3B1u -108.7828206701
1 ^1B2g -109.0278630568
2 ^1B2g -108.7376181144
3 ^1B2g -108.5966237018
1 ^3B2g -109.0714114775
2 ^3B2g -108.7781957989
3 ^3B2g -108.6108015388
1 ^1B3g -109.0278630568
2 ^1B3g -108.7376181144
3 ^1B3g -108.5966237018
1 ^3B3g -109.0714114775
2 ^3B3g -108.7781957989
3 ^3B3g -108.6108015388
1 ^1Au -109.0449373911
2 ^1Au -109.0242902610
3 ^1Au -108.5262855018
1 ^3Au -109.0904271715
2 ^3Au -109.0543841395
3 ^3Au -108.5282685569
Total SCF energy: -108.8138174922
Total RSTAR energy: -109.2656591345
Total CC3 energy: -109.3032513289
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3543422 | 9.64214 | 77769.126 | 1.19 |
| ^1Ag | 2 | 0.4804800 | 13.07453 | 105453.179 | 0.38 |
| ^1Ag | 3 | 0.4943854 | 13.45291 | 108505.051 | 11.43 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3565756 | 9.70292 | 78259.307 | 0.43 |
| ^3Ag | 2 | 0.5206563 | 14.16778 | 114270.849 | 21.30 |
| ^3Ag | 3 | 0.5218969 | 14.20154 | 114543.134 | 86.85 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 |
| ^1B3u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 |
| ^1B3u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 |
| ^3B3u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 |
| ^3B3u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3861437 | 10.50750 | 84748.747 | 31.31 |
| ^1B2u | 2 | 0.4990338 | 13.57940 | 109525.265 | 28.34 |
| ^1B2u | 3 | 0.5233717 | 14.24167 | 114866.800 | 59.85 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3663157 | 9.96796 | 80397.000 | 86.57 |
| ^3B2u | 2 | 0.3895232 | 10.59946 | 85490.450 | 11.18 |
| ^3B2u | 3 | 0.4431397 | 12.05844 | 97257.914 | 45.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4204942 | 11.44223 | 92287.800 | 0.03 |
| ^1B1g | 2 | 0.4804784 | 13.07448 | 105452.812 | 0.20 |
| ^1B1g | 3 | 0.4943823 | 13.45283 | 108504.364 | 6.50 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3565740 | 9.70287 | 78258.949 | 0.43 |
| ^3B1g | 2 | 0.4076450 | 11.09258 | 89467.735 | 1.53 |
| ^3B1g | 3 | 0.4863383 | 13.23394 | 106738.926 | 3.01 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2308607 | 6.28204 | 50668.068 | 95.76 |
| ^1B1u | 2 | 0.3594143 | 9.78016 | 78882.316 | 96.19 |
| ^1B1u | 3 | 0.5441708 | 14.80764 | 119431.690 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1251439 | 3.40534 | 27465.916 | 99.33 |
| ^3B1u | 2 | 0.1730528 | 4.70901 | 37980.709 | 99.29 |
| ^3B1u | 3 | 0.4751326 | 12.92901 | 104279.542 | 97.86 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 |
| ^1B2g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 |
| ^1B2g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 |
| ^3B2g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 |
| ^3B2g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2329496 | 6.33888 | 51126.522 | 93.17 |
| ^1B3g | 2 | 0.5090302 | 13.85142 | 111719.204 | 93.77 |
| ^1B3g | 3 | 0.6289863 | 17.11559 | 138046.543 | 34.90 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1909314 | 5.19551 | 41904.607 | 98.49 |
| ^3B3g | 2 | 0.4741065 | 12.90109 | 104054.351 | 98.61 |
| ^3B3g | 3 | 0.5985022 | 16.28607 | 131356.056 | 16.19 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2122371 | 5.77527 | 46580.666 | 97.19 |
| ^1Au | 2 | 0.2308605 | 6.28203 | 50668.018 | 95.76 |
| ^1Au | 3 | 0.7123497 | 19.38402 | 156342.690 | 83.47 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1730519 | 4.70898 | 37980.506 | 99.29 |
| ^3Au | 2 | 0.2030305 | 5.52474 | 44560.045 | 98.80 |
| ^3Au | 3 | 0.6527290 | 17.76166 | 143257.465 | 2.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9489091167
2 ^1Ag -108.8227712884
3 ^1Ag -108.8088659364
1 ^3Ag -108.9466756854
2 ^3Ag -108.7825950283
3 ^3Ag -108.7813544067
1 ^1B3u -108.9171076238
2 ^1B3u -108.8042174983
3 ^1B3u -108.7798796759
1 ^3B3u -108.9369356420
2 ^3B3u -108.9137281746
3 ^3B3u -108.8601116617
1 ^1B2u -108.9171076238
2 ^1B2u -108.8042174983
3 ^1B2u -108.7798796759
1 ^3B2u -108.9369356420
2 ^3B2u -108.9137281746
3 ^3B2u -108.8601116617
1 ^1B1g -108.8827571675
2 ^1B1g -108.8227729594
3 ^1B1g -108.8088690641
1 ^3B1g -108.9466773178
2 ^3B1g -108.8956063289
3 ^3B1g -108.8169129912
1 ^1B1u -109.0723906221
2 ^1B1u -108.9438370498
3 ^1B1u -108.7590805063
1 ^3B1u -109.1781074070
2 ^3B1u -109.1301984828
3 ^3B1u -108.8281187708
1 ^1B2g -109.0703017529
2 ^1B2g -108.7942211782
3 ^1B2g -108.6742649919
1 ^3B2g -109.1123198897
2 ^3B2g -108.8291448175
3 ^3B2g -108.7047490933
1 ^1B3g -109.0703017529
2 ^1B3g -108.7942211782
3 ^1B3g -108.6742649919
1 ^3B3g -109.1123198897
2 ^3B3g -108.8291448175
3 ^3B3g -108.7047490933
1 ^1Au -109.0910141944
2 ^1Au -109.0723908508
3 ^1Au -108.5909016132
1 ^3Au -109.1301994093
2 ^3Au -109.1002208241
3 ^3Au -108.6505222870
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67498.628 20495.587
Date and time (Linux) : Thu Jan 23 05:25:15 2020
Host name : nazare080.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 45 minutes 2 seconds
Total wall time used in DALTON: 5 hours 41 minutes 37 seconds
Date and time (Linux) : Thu Jan 23 05:25:15 2020
Host name : nazare080.cluster
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