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BSE-PES/Data/diatomics/N2/QZ/n2_n2-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 25 09:25:21 2020
Host name : nazare054.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 1.45000000 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 1.4500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000
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: 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.488899 0.000000 1.000000 0.000000
IC 16.488899 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30649.65 MHz ( 1.022362 cm-1)
@ Nuclear repulsion energy : 16.896551724138 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 2.39 seconds
Total CPU time used in HERMIT: 2.58 seconds
Total wall time used in HERMIT: 0.66 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
-15.671134 -1.199885 -0.536145
Huckel EHT eigenvalues for symmetry : 2
-0.584867
Huckel EHT eigenvalues for symmetry : 3
-0.584867
Huckel EHT eigenvalues for symmetry : 5
-15.672350 -0.862439 -0.335647
Huckel EHT eigenvalues for symmetry : 6
-0.432533
Huckel EHT eigenvalues for symmetry : 7
-0.432533
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:25:22 2020
Host name : nazare054.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012522
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011195
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012048
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011481
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011575
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011537
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011540
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011540
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105
0.77913222 1.13582915 1.25244275 1.56920717 2.43525724
2.74179309 2.92698970 2.96732682 3.20421121 4.00499999
6.34734522 6.70735149 7.09856571 7.11966330 8.74518673
8.76094130 8.86733280 9.41553022
2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
25.83419622
3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657
2.54459262 3.13496984 3.27627996 6.78572669 6.95040910
8.60990013 8.70309664 8.94418727 9.34772705 10.75657263
25.83419622
4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571
8.74518673 8.86733280 10.54858647
5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179
1.03943834 1.22421019 1.40551697 2.58225398 2.93921354
3.01960656 3.10133163 3.23321568 4.40159544 5.19328426
6.79505002 7.13985402 7.83199622 8.00718483 8.77064139
9.09317843 9.24088629
6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
26.05346010
7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644
3.16406536 3.29527102 4.00418280 7.31619055 8.27085089
8.63132250 8.80371303 9.27474581 10.25852746 13.48810660
26.05346010
8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622
9.09317843 9.24088629 11.08957399
E(LUMO) : -0.00785916 au (symmetry 7)
- E(HOMO) : -0.48234323 au (symmetry 2)
------------------------------------------
gap : 0.47448407 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.550 0.294
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.681663046849
@ Nuclear repulsion: 16.896551724138
@ Electronic energy: -125.578214770987
@ Final gradient norm: 0.000000956929
Date and time (Linux) : Sat Jan 25 09:25:22 2020
Host name : nazare054.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266
2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388
3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878
4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935
5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310
6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528
7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850
8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935
9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923
10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800
11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800
12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463
13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035
14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035
15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276
16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629
17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629
18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328
19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058
20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058
21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045
22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272
23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272
24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185
25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254
26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509
27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400
28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254
29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400
30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148
Orbital 8 9 10 11 12 13
1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141
2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811
3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821
4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156
5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697
6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353
7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657
8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974
9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482
10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735
11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735
12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493
13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942
14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942
15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577
16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627
17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627
18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157
19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038
20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038
21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061
22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443
23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443
24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507
25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574
26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148
27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040
28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574
29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040
30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655
6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136
7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812
11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287
Orbital 8 9 10 11
1 N :px 0.0644 -0.1466 0.0000 -4.1512
2 N :px -0.2966 -0.1418 0.0000 0.5988
3 N :px 1.2316 1.0819 -0.0000 5.3166
4 N :px -0.0675 -0.0416 -0.0000 0.8395
5 N :dxz -0.2503 -0.0764 0.0000 0.1912
6 N :dxz 1.8446 0.7827 -0.0000 -0.7630
7 N :dxz -0.5023 -0.1000 0.0000 0.0630
8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517
9 N :fxyy -0.0050 -0.0350 0.0116 0.1517
10 N :fxzz -0.0350 0.0878 -0.0000 0.0598
11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293
12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293
13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771
14 N :g500 -0.1240 0.0740 -0.1424 0.0812
15 N :g500 -0.1240 0.0740 0.4271 0.0812
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160
2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714
3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986
4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122
5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655
6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136
7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640
8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766
9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766
10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812
11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195
12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195
13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743
14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339
15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339
16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287
Orbital 8 9 10 11
1 N :py 0.0644 -0.1466 -0.0000 -4.1512
2 N :py -0.2966 -0.1418 0.0000 0.5988
3 N :py 1.2316 1.0819 0.0000 5.3166
4 N :py -0.0675 -0.0416 0.0000 0.8395
5 N :dyz -0.2503 -0.0764 0.0000 0.1912
6 N :dyz 1.8446 0.7827 -0.0000 -0.7630
7 N :dyz -0.5023 -0.1000 0.0000 0.0630
8 N :fxxy -0.0050 -0.0350 0.0116 0.1517
9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517
10 N :fyzz -0.0350 0.0878 -0.0000 0.0598
11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293
12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293
13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771
14 N :g500 -0.1240 0.0740 0.4271 0.0812
15 N :g500 -0.1240 0.0740 -0.1424 0.0812
16 N :g500 -0.1007 -0.2754 0.0000 0.0745
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134
2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827
3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911
4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428
5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666
6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859
7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859
8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368
Orbital 8
1 N :dxy -2.3406
2 N :dxy 14.1128
3 N :dxy -0.7554
4 N :fxyz 0.0107
6 N :g500 -1.5599
7 N :g500 -1.5599
8 N :g500 -1.5876
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659
2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355
3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294
4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753
5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719
6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639
7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628
8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876
9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042
10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365
11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365
12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782
13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355
14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355
15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793
16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800
17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800
18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703
19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182
20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182
22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927
23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927
24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074
25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086
26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172
27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317
28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086
29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317
30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317
Orbital 8 9 10 11 12
1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968
2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222
3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845
4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850
5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211
6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788
7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908
8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530
9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937
10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697
11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697
12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560
13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908
14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908
15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295
16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389
17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389
18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946
19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143
20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143
21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186
22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211
23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211
24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093
25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592
26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184
27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162
28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592
29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162
30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592
Orbital 8 9 10
1 N :px 0.1509 -0.0000 1.1496
2 N :px 0.7034 -0.0000 -0.1695
3 N :px -2.8201 0.0000 -1.3843
4 N :px -0.1882 0.0000 -0.4436
5 N :dxz 0.0352 -0.0000 0.7306
6 N :dxz 0.1052 0.0000 -2.2196
7 N :dxz 1.2006 -0.0000 0.5990
9 N :fxyy -0.0049 -0.0294 -0.0041
10 N :fxzz 0.0696 0.0000 -0.1742
11 N :fxxx 0.4145 0.0025 0.1259
12 N :fxyy 0.4145 -0.0074 0.1259
13 N :fxzz -0.6038 -0.0000 -0.0399
14 N :g500 0.0180 -0.1460 0.0663
15 N :g500 0.0180 0.4381 0.0663
16 N :g500 -0.0013 -0.0000 0.4183
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002
2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767
3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713
4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133
5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139
6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045
7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823
8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668
9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668
10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914
11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404
12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404
13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524
14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446
15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446
16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592
Orbital 8 9 10
1 N :py 0.1509 -0.0000 1.1496
2 N :py 0.7034 -0.0000 -0.1695
3 N :py -2.8201 0.0000 -1.3843
4 N :py -0.1882 -0.0000 -0.4436
5 N :dyz 0.0352 -0.0000 0.7306
6 N :dyz 0.1052 0.0000 -2.2196
7 N :dyz 1.2006 -0.0000 0.5990
8 N :fxxy -0.0049 -0.0294 -0.0041
10 N :fyzz 0.0696 0.0000 -0.1742
11 N :fxxy 0.4145 -0.0074 0.1259
12 N :fyyy 0.4145 0.0025 0.1259
13 N :fyzz -0.6038 -0.0000 -0.0399
14 N :g500 0.0180 0.4381 0.0663
15 N :g500 0.0180 -0.1460 0.0663
16 N :g500 -0.0013 -0.0000 0.4183
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646
2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100
3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534
4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030
5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597
6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309
7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309
8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783
Orbital 8
1 N :dxy -3.0797
2 N :dxy 16.8987
3 N :dxy -1.1415
4 N :fxyz -0.0231
6 N :g500 -1.8420
7 N :g500 -1.8420
8 N :g500 -1.7885
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 25 09:25:22 2020
Host name : nazare054.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster MP2 energy : -109.3307467876120285
Iter. 1: Coupled cluster CC2 energy : -109.3281801046465205
Iter. 2: Coupled cluster CC2 energy : -109.3603065800655685
Iter. 3: Coupled cluster CC2 energy : -109.3706281428916327
Iter. 4: Coupled cluster CC2 energy : -109.3707892259058525
Iter. 5: Coupled cluster CC2 energy : -109.3708481132442358
Iter. 6: Coupled cluster CC2 energy : -109.3708638076775088
Iter. 7: Coupled cluster CC2 energy : -109.3708730569893959
Iter. 8: Coupled cluster CC2 energy : -109.3708751887594133
Iter. 9: Coupled cluster CC2 energy : -109.3708741352857032
Iter. 10: Coupled cluster CC2 energy : -109.3708743062062752
Iter. 11: Coupled cluster CC2 energy : -109.3708741549930039
Iter. 12: Coupled cluster CC2 energy : -109.3708741524429513
CC2 energy converged to within 0.10D-07 is -109.370874152443
Final 2-norm of the CC vector function: 1.76931744D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total MP2 energy: -109.3307467876
Total CC2 energy: -109.3708741524
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5415401686 14.7360575936
2 0.6362822840 17.3141216967
3 0.6397440292 17.4083205742
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.829333983817776
@@ 1 2 -108.734591868414313
@@ 1 3 -108.731130123256236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3373 %
Double Excitation Contribution : 7.6627 %
||T1||/||T2|| : 3.4713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.940909 |
+-----------------------------------------------------------------------------+
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.057495 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | -0.057722 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117516 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.192185
Printed all double excitations greater than 0.055363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1719 %
Double Excitation Contribution : 13.8281 %
||T1||/||T2|| : 2.4963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.867323 |
| 5 5 | 2 2 | 141 | | -0.208829 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 58 57 | 30879 | -0.093780 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.102401 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.168880 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.102401 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.168880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.185658
Printed all double excitations greater than 0.074372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0351 %
Double Excitation Contribution : 8.9649 %
||T1||/||T2|| : 3.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.667124 |
| 3 3 | 1 1 | 97 | | -0.667124 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.137600 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.095875 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.137600 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | -0.095875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190825
Printed all double excitations greater than 0.059883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5204508503 14.1621880509
2 0.5934109728 16.1475339754
3 0.6328209656 17.2199344318
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.850423302106137
@@ 1 2 -108.777463179637039
@@ 1 3 -108.738053186817382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1901 %
Double Excitation Contribution (+/-): 1.0410 % / 1.7689 %
||T1||/||T2|| : 5.8812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.955460 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044286 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044286 |
| 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.034885 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057629 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2635 %
Double Excitation Contribution (+/-): 1.4703 % / 2.2662 %
||T1||/||T2|| : 5.0757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.259019 |
| 3 3 | 1 1 | 97 | | -0.259019 |
| 5 5 | 1 2 | 140 | | 0.822192 |
| 5 5 | 2 2 | 141 | | -0.311895 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.047540 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.057154 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.063598 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.047540 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.057154 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.063598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0733 %
Double Excitation Contribution (+/-): 1.5898 % / 1.3369 %
||T1||/||T2|| : 5.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.628138 |
| 3 3 | 1 1 | 97 | | 0.628138 |
| 5 5 | 1 2 | 140 | | 0.277426 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.034294 |
| 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 32797 | -0.039434 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.034294 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | (-) 34277 | -0.039434 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.099482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.197052
Printed all double excitations greater than 0.034215
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4520760539 12.3016151959
2 0.5721825183 15.5698783442
3 0.6272072225 17.0671767109
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.918798098500616
@@ 2 2 -108.798691634123273
@@ 2 3 -108.743666929936083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1119 %
Double Excitation Contribution : 18.8881 %
||T1||/||T2|| : 2.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.869911 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.142739 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.242336 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.199028 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.180124
Printed all double excitations greater than 0.086921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5808 %
Double Excitation Contribution : 4.4192 %
||T1||/||T2|| : 4.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.970830 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070028 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050432 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.046246 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.063765 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.060182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5535 %
Double Excitation Contribution : 7.4465 %
||T1||/||T2|| : 3.5255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.917871 |
| 6 5 | 1 2 | 97 | | 0.244660 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.072423 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.082415 |
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100803 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.098322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054576
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886318350 10.5752101794
2 0.5547573450 15.0957152572
3 0.6185179785 16.8307303525
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.982242317407085
@@ 2 2 -108.816116807474856
@@ 2 3 -108.752356173989284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8834 %
Double Excitation Contribution (+/-): 1.0431 % / 3.0735 %
||T1||/||T2|| : 4.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.962870 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070962 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.069404 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.089425 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.054549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6312 %
Double Excitation Contribution (+/-): 0.4347 % / 0.9341 %
||T1||/||T2|| : 8.4887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.967549 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024505 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.026603 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.026574 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.028195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7999 %
Double Excitation Contribution (+/-): 0.9812 % / 2.2189 %
||T1||/||T2|| : 5.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.944909 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038112 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040116 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.054230 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.037646 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.038582 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.042321 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.050042 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.051682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4520760539 12.3016151959
2 0.5721825183 15.5698783442
3 0.6272072225 17.0671767109
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.918798098500616
@@ 3 2 -108.798691634123273
@@ 3 3 -108.743666929936026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1119 %
Double Excitation Contribution : 18.8881 %
||T1||/||T2|| : 2.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.869911 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | -0.094213 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.199028 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.106469 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.242336 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.142739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.180124
Printed all double excitations greater than 0.086921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5808 %
Double Excitation Contribution : 4.4192 %
||T1||/||T2|| : 4.6506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.970830 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050432 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070028 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.046246 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.060182 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.063765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.195531
Printed all double excitations greater than 0.042044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5535 %
Double Excitation Contribution : 7.4465 %
||T1||/||T2|| : 3.5255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.917871 |
| 7 5 | 1 2 | 97 | | 0.244660 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.082415 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.072423 |
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.057731 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.098322 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.100803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 54
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3886318350 10.5752101794
2 0.5547573450 15.0957152572
3 0.6185179785 16.8307303525
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.982242317407085
@@ 3 2 -108.816116807474856
@@ 3 3 -108.752356173989227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8834 %
Double Excitation Contribution (+/-): 1.0431 % / 3.0735 %
||T1||/||T2|| : 4.8261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.962870 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | 0.043367 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.089425 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.054549 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.070962 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.069404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6312 %
Double Excitation Contribution (+/-): 0.4347 % / 0.9341 %
||T1||/||T2|| : 8.4887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.967549 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024505 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.028195 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.026603 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.026574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7999 %
Double Excitation Contribution (+/-): 0.9812 % / 2.2189 %
||T1||/||T2|| : 5.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.944909 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038112 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040116 |
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.042321 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.038582 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.054230 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051682 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.050042 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.037646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6397436502 17.4083102610
2 0.6467047071 17.5977302559
3 0.9165596483 24.9408567409
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.731130502260740
@@ 4 2 -108.724169445319049
@@ 4 3 -108.454314504154013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.4083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3962 %
Double Excitation Contribution : 12.6038 %
||T1||/||T2|| : 2.6333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.653654 |
| 3 2 | 1 1 | 25 | | 0.653653 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.145491 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.124155 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.145491 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.124155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.186972
Printed all double excitations greater than 0.071004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5415 %
Double Excitation Contribution : 11.4585 %
||T1||/||T2|| : 2.7798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.658150 |
| 3 2 | 1 1 | 25 | | -0.658138 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.127421 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.127421 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.127424 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.127424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.188193
Printed all double excitations greater than 0.067701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6431 %
Double Excitation Contribution : 79.3569 %
||T1||/||T2|| : 0.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.151877 |
| 2 3 | 2 1 | 41 | | -0.276352 |
| 3 2 | 1 1 | 25 | | 0.151887 |
| 3 2 | 2 1 | 26 | | -0.276374 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.464380 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.420186 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.464344 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.420144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.090869
Printed all double excitations greater than 0.178165
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6385007630 17.3744895810
2 0.6463040613 17.5868281289
3 0.9178241120 24.9752645495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.732373389418228
@@ 4 2 -108.724570091128783
@@ 4 3 -108.453050040417196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.3745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9562 %
Double Excitation Contribution (+/-): 0.4132 % / 2.6305 %
||T1||/||T2|| : 5.6440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.688413 |
| 3 2 | 1 1 | 25 | | 0.688382 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.064870 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.053723 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.064874 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.053726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.196933
Printed all double excitations greater than 0.034893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3865 %
Double Excitation Contribution (+/-): 0.4287 % / 3.1847 %
||T1||/||T2|| : 5.1647
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 | 40 | | -0.686674 |
| 3 2 | 1 1 | 25 | | 0.686678 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.077830 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.054997 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.077831 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.054997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.8217 %
Double Excitation Contribution (+/-): 0.2474 % / 48.9308 %
||T1||/||T2|| : 1.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.210208 |
| 2 3 | 2 1 | 41 | | -0.440644 |
| 3 2 | 1 1 | 25 | | 0.210300 |
| 3 2 | 2 1 | 26 | | -0.440828 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.371584 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.322557 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.371421 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.322428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.142579
Printed all double excitations greater than 0.140254
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2693214554 7.3286096001
2 0.3639389597 9.9032828614
3 0.5160274758 14.0418219063
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.101552696999093
@@ 5 2 -109.006935192743711
@@ 5 3 -108.854846676663016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9069 %
Double Excitation Contribution : 3.0931 %
||T1||/||T2|| : 5.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690326 |
| 7 3 | 1 1 | 101 | | -0.690326 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.043892 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.043892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0386 %
Double Excitation Contribution : 3.9614 %
||T1||/||T2|| : 4.9238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.527836 |
| 5 1 | 2 3 | 58 | | 0.310092 |
| 6 2 | 1 1 | 85 | | 0.533147 |
| 7 3 | 1 1 | 101 | | 0.533147 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.056309 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.056309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195999
Printed all double excitations greater than 0.039807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3235 %
Double Excitation Contribution : 6.6765 %
||T1||/||T2|| : 3.7387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.848159 |
| 6 2 | 1 1 | 85 | | 0.260328 |
| 7 3 | 1 1 | 101 | | 0.260328 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081129 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105329 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.193208
Printed all double excitations greater than 0.051678
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1548534467 4.2137766352
2 0.2000238642 5.4429262192
3 0.3921611542 10.6712478386
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.216020705712879
@@ 5 2 -109.170850288269051
@@ 5 3 -108.978712998261884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3100 %
Double Excitation Contribution (+/-): 0.2396 % / 0.4503 %
||T1||/||T2|| : 11.9973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690643 |
| 7 3 | 1 1 | 101 | | 0.690643 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004066 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003365 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.005105 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.007192 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.006016 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.005776 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005497 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.003726 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005105 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005497 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007192 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006016 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005776 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003726 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004066 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003365 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007141 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008609 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012688 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.007033 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007812 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003610 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014882 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003610 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003363 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003706 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003767 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011815 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012688 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011394 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007033 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008582 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007812 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003940 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014882 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007141 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008609 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007797 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005793 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003534 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003534 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003378 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008933 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004059 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003590 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005813 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008933 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005813 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003332 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005535 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008220 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006350 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.006510 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004664 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006503 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003767 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.005393 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009033 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006195 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006879 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003709 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003994 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009033 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006195 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003378 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008933 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005813 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008933 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004059 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003590 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005813 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003332 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005535 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009033 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006195 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004664 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006503 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003767 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006350 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006510 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005393 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006879 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003709 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003994 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006195 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008220 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009033 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.011815 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011394 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008582 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003940 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007797 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005793 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003363 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003706 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2675 %
Double Excitation Contribution (+/-): 0.1816 % / 0.5509 %
||T1||/||T2|| : 11.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.694739 |
| 7 3 | 1 1 | 101 | | 0.694739 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003769 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.005187 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007484 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006228 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005966 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.005831 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003806 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.005187 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005831 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007484 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006228 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005966 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003806 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003769 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007482 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.008743 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.013293 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.013345 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009461 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004633 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009295 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006767 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.003923 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003514 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003457 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004333 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004599 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.015387 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003457 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.003923 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004333 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004599 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.012210 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.013293 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008211 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.013345 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007881 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009461 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004633 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.015387 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.007482 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008743 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009295 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006767 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003514 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008801 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004269 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003716 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005781 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003431 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005348 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009154 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006253 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006828 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.004674 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006856 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.003770 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005302 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003549 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008730 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006088 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004269 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003716 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005781 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003431 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005348 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004674 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006856 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003770 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003549 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006253 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.006828 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005302 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006088 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009154 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008730 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004899 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004225 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004095 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004828 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004328 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004899 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004225 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.012210 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008211 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007881 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004095 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004828 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.003424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4382 %
Double Excitation Contribution (+/-): 0.5187 % / 1.0431 %
||T1||/||T2|| : 7.9390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.880733 |
| 5 1 | 2 3 | 58 | | -0.423881 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043115 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043115 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034899 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024995
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346932161 6.3863272760
2 0.4674484971 12.7199206539
3 0.6533520968 17.7786149307
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.136180936296483
@@ 6 2 -108.903425655308780
@@ 6 3 -108.717522055632315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7494 %
Double Excitation Contribution : 6.2506 %
||T1||/||T2|| : 3.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.955994 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.105760 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.127186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193649
Printed all double excitations greater than 0.050003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1427 %
Double Excitation Contribution : 2.8573 %
||T1||/||T2|| : 5.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.900884 |
| 5 2 | 2 1 | 50 | | -0.366090 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.036181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.033807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5867 %
Double Excitation Contribution : 6.4133 %
||T1||/||T2|| : 3.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.336978 |
| 5 2 | 2 1 | 50 | | 0.899626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.096933 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | -0.060087 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.108276 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | -0.058407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193480
Printed all double excitations greater than 0.050649
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002639159 5.4494583594
2 0.4238747780 11.5342194413
3 0.6456069227 17.5678580230
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.170610236528034
@@ 6 2 -108.946999374435336
@@ 6 3 -108.725267229714589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2790 %
Double Excitation Contribution (+/-): 0.5375 % / 1.1835 %
||T1||/||T2|| : 7.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.976716 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051816 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040678 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2194 %
Double Excitation Contribution (+/-): 0.1884 % / 0.5921 %
||T1||/||T2|| : 11.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.884081 |
| 5 2 | 2 1 | 50 | | -0.411323 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | -0.003835 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.007320 |
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | -0.004668 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 |
| 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007400 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | 0.003944 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | 0.005290 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | 0.003812 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007400 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.003812 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.003878 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | 0.009593 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.007253 |
| 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | 0.003538 |
| 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | -0.003853 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004304 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.004322 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007271 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.004207 |
| 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003801 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005804 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007619 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.012879 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.013050 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | -0.009300 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | -0.011555 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004683 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004263 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.009530 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.006034 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008435 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.003565 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.006297 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.012911 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | -0.009653 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004563 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.016141 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004157 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003921 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003861 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.004320 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004806 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | 0.004481 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004150 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003861 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010248 |
| 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | -0.005187 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.007090 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004343 |
| 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | -0.004406 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | -0.004347 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005246 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | -0.005023 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007827 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | -0.007819 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | -0.005387 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | -0.005033 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007410 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.006906 |
| 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | -0.003590 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005443 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003868 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003947 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.010664 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003807 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004568 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.005135 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005076 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004196 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006014 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003899 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.009269 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.005359 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007237 |
| 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | 0.004100 |
| 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003763 |
| 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | -0.004252 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005413 |
| 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | 0.004269 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.006812 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | 0.005669 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.003979 |
| 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003778 |
| 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004174 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004650 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004985 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004650 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | -0.003756 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007548 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004271 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004568 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004180 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004675 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004831 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.006857 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010411 |
| 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003720 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004278 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003990 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007120 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.005166 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003800 |
| 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8132 %
Double Excitation Contribution (+/-): 0.6640 % / 1.5228 %
||T1||/||T2|| : 6.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.405429 |
| 5 2 | 2 1 | 50 | | 0.869715 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.042860 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.048481 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | -0.030374 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | -0.029838 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.042635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029576
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346932161 6.3863272760
2 0.4674484971 12.7199206539
3 0.6533520968 17.7786149307
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.136180936296483
@@ 7 2 -108.903425655308766
@@ 7 3 -108.717522055632301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7494 %
Double Excitation Contribution : 6.2506 %
||T1||/||T2|| : 3.8728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.955994 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.063559 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.066534 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.127186 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.105760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.193649
Printed all double excitations greater than 0.050003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1427 %
Double Excitation Contribution : 2.8573 %
||T1||/||T2|| : 5.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.900884 |
| 5 3 | 2 1 | 58 | | -0.366090 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.036181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197122
Printed all double excitations greater than 0.033807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5867 %
Double Excitation Contribution : 6.4133 %
||T1||/||T2|| : 3.8200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.336978 |
| 5 3 | 2 1 | 58 | | 0.899626 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.108276 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | -0.058407 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.096933 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | -0.060087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.193480
Printed all double excitations greater than 0.050649
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 58
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2002639159 5.4494583594
2 0.4238747780 11.5342194413
3 0.6456069227 17.5678580230
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.170610236528034
@@ 7 2 -108.946999374435322
@@ 7 3 -108.725267229714589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2790 %
Double Excitation Contribution (+/-): 0.5375 % / 1.1835 %
||T1||/||T2|| : 7.5568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.976716 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.027987 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040678 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040642 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198272
Printed all double excitations greater than 0.026238
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2194 %
Double Excitation Contribution (+/-): 0.1884 % / 0.5921 %
||T1||/||T2|| : 11.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.884081 |
| 5 3 | 2 1 | 58 | | -0.411323 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004767 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.013561 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003966 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | -0.003835 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.007320 |
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | -0.004668 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.004190 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.010267 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.006928 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006732 |
| 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004102 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.005922 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007400 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.003812 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007400 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | 0.003944 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | 0.005290 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | -0.003812 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.003878 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | 0.009593 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.007253 |
| 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | 0.003538 |
| 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | -0.003853 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004806 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | 0.004481 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.006034 |
| 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003801 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.003565 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.006297 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.012911 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | -0.009653 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004563 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.016141 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004157 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003921 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008435 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003861 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.004207 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007619 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.013050 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | -0.011555 |
| 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004263 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.005166 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.009530 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004304 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.004322 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007271 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | -0.003756 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004568 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004180 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004150 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003861 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010248 |
| 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | -0.005187 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.010664 |
| 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | -0.004252 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004650 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003807 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004568 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.005135 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005076 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004196 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | -0.007819 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | -0.005387 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | -0.005033 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007410 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007548 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.009269 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004271 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.005359 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006014 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003899 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007237 |
| 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | 0.004100 |
| 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | 0.004269 |
| 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003763 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005413 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.003979 |
| 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003778 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.006812 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | 0.005669 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.006906 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004675 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005443 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004650 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004985 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.007090 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004343 |
| 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | -0.004406 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | -0.004347 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005246 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | -0.005023 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007827 |
| 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | -0.003590 |
| 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004174 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003868 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003947 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003800 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.006857 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.004320 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010411 |
| 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003720 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004278 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003990 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007120 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003801 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004831 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005804 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.012879 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | 0.009300 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199218
Printed all double excitations greater than 0.003534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8132 %
Double Excitation Contribution (+/-): 0.6640 % / 1.5228 %
||T1||/||T2|| : 6.6879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.405429 |
| 5 3 | 2 1 | 58 | | 0.869715 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.042635 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.048481 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | -0.029838 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.042860 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | 0.030374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029576
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407831844 6.5520437411
2 0.2693215295 7.3286116157
3 0.7537697705 20.5111188298
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.130090968076942
@@ 8 2 -109.101552622927272
@@ 8 3 -108.617104381982699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4155 %
Double Excitation Contribution : 2.5845 %
||T1||/||T2|| : 6.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690669 |
| 7 2 | 1 1 | 25 | | -0.690665 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.010301 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.012033 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | 3947 | -0.007531 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.010303 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.012033 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | 3962 | 0.007531 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007591 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.015038 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.012755 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011890 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | 1987 | 0.006546 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007591 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | 2002 | -0.006545 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.015040 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.012755 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011890 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011137 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.008475 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010573 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.008453 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008584 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.031084 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.021115 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.018734 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007930 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008269 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027350 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.024647 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.018499 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007649 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.008269 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008813 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008588 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027349 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.024646 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.018500 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007649 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.008269 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.031084 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.021116 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.018733 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007931 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008269 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008810 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010572 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.008453 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011138 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.008475 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | -0.006496 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | 0.006496 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006877 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.018874 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011959 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.018875 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011959 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007222 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.011096 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007113 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007113 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.018925 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.018925 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.012598 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012598 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006877 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.018875 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011959 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.018875 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011959 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007219 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.011096 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.018925 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007114 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007114 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012599 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.012599 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.018925 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008586 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.008269 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010433 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.006916 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010997 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007071 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.006939 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008812 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006816 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.009346 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008269 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006982 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008586 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.009346 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008269 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008812 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.008269 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006815 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010996 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.006939 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006981 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010431 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.006916 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197399
Printed all double excitations greater than 0.006431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9070 %
Double Excitation Contribution : 3.0930 %
||T1||/||T2|| : 5.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.690325 |
| 7 2 | 1 1 | 25 | | 0.690327 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.043892 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.043892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6313 %
Double Excitation Contribution : 6.3687 %
||T1||/||T2|| : 3.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.675579 |
| 7 2 | 2 1 | 26 | | 0.675624 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.069662 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080726 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080738 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.069648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.193527
Printed all double excitations greater than 0.050473
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2000224456 5.4428876175
2 0.2381537887 6.4804942465
3 0.7504281603 20.4201889933
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.170851706855956
@@ 8 2 -109.132720363701495
@@ 8 3 -108.620445992093224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2675 %
Double Excitation Contribution (+/-): 0.1816 % / 0.5509 %
||T1||/||T2|| : 11.6409
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694747 |
| 7 2 | 1 1 | 25 | | 0.694732 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005189 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.005831 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003806 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005188 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.005832 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003806 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003768 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.007485 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.006228 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005966 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003769 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.007485 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.006228 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005967 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004199 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005443 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004288 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.013082 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009677 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008458 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015594 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.011151 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009747 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004141 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.012209 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015592 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.008211 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.011150 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007881 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009747 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004140 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.013084 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009677 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008458 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005443 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004288 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004199 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008802 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005781 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004269 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.003717 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003431 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005348 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009154 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.006254 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.006828 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.004675 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.006856 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003770 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003549 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.005302 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004828 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008731 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006088 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004269 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.003716 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008802 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005782 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003430 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005347 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008731 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.004674 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.006856 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003770 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.006254 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.006828 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.005302 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003549 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006088 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009154 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004828 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004899 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004225 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004095 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003706 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005241 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003457 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004328 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004899 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004225 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004328 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.012210 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.008211 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007881 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004095 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005241 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003706 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199266
Printed all double excitations greater than 0.003424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0439 %
Double Excitation Contribution (+/-): 0.2181 % / 0.7380 %
||T1||/||T2|| : 10.1779
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.696266 |
| 7 2 | 1 1 | 25 | | 0.696271 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.021798 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.021798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2052 %
Double Excitation Contribution (+/-): 0.4074 % / 1.3873 %
||T1||/||T2|| : 7.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.688542 |
| 7 2 | 2 1 | 26 | | 0.688560 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.030604 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.036075 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.036083 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.030596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026794
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.3708741524429513
Iter. 1: Coupled cluster CCSD energy : -109.1397488786555954
Iter. 2: Coupled cluster CCSD energy : -109.2295907745705534
Iter. 3: Coupled cluster CCSD energy : -109.2348132138073282
Iter. 4: Coupled cluster CCSD energy : -109.2408311143710904
Iter. 5: Coupled cluster CCSD energy : -109.2428062440754388
Iter. 6: Coupled cluster CCSD energy : -109.2433098268759863
Iter. 7: Coupled cluster CCSD energy : -109.2434592807836253
Iter. 8: Coupled cluster CCSD energy : -109.2435137771812776
Iter. 9: Coupled cluster CCSD energy : -109.2435166872495813
Iter. 10: Coupled cluster CCSD energy : -109.2435154721743658
Iter. 11: Coupled cluster CCSD energy : -109.2435170023157127
Iter. 12: Coupled cluster CCSD energy : -109.2435162483368032
Iter. 13: Coupled cluster CCSD energy : -109.2435166229964238
Iter. 14: Coupled cluster CCSD energy : -109.2435166123783574
Iter. 15: Coupled cluster CCSD energy : -109.2435166862840106
Iter. 16: Coupled cluster CCSD energy : -109.2435167295221135
Iter. 17: Coupled cluster CCSD energy : -109.2435167370479263
CCSD energy converged to within 0.10D-07 is -109.243516737048
Final 2-norm of the CC vector function: 2.47688171D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.3708741524
Total CCSD energy: -109.2435167370
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3234661432 8.8019615012
2 0.4567154404 12.4278593223
3 0.4626759091 12.5900519271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.920050593859230
@@ 1 2 -108.786801296686690
@@ 1 3 -108.780840827953725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3613 %
Double Excitation Contribution : 98.6387 %
||T1||/||T2|| : 0.1175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.069095 |
| 2 2 | 2 1 | 83 | | -0.026807 |
| 3 3 | 1 1 | 97 | | -0.069095 |
| 3 3 | 2 1 | 98 | | -0.026807 |
| 5 5 | 1 2 | 140 | | -0.030260 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.387260 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.387260 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.750336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.023335
Printed all double excitations greater than 0.198634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.1328 %
Double Excitation Contribution : 84.8672 %
||T1||/||T2|| : 0.4223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.256125 |
| 3 3 | 1 1 | 97 | | 0.256125 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.565376 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.565376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8778
Printed all single excitations greater than 0.077802
Printed all double excitations greater than 0.184247
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3763 %
Double Excitation Contribution : 99.6237 %
||T1||/||T2|| : 0.0615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.038435 |
| 2 2 | 2 1 | 83 | | -0.012830 |
| 3 3 | 1 1 | 97 | | 0.038435 |
| 3 3 | 2 1 | 98 | | 0.012830 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.659194 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.659194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.012268
Printed all double excitations greater than 0.199623
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5112162492 13.9109017727
2 0.5283417970 14.3769116328
3 0.5691047674 15.4861284824
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.732300487798938
@@ 1 2 -108.715174940031915
@@ 1 3 -108.674411969611214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1677 %
Double Excitation Contribution (+/-): 62.7476 % / 13.0847 %
||T1||/||T2|| : 0.5645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.283518 |
| 3 3 | 1 1 | 97 | | -0.283518 |
| 5 5 | 1 2 | 140 | | 0.208437 |
| 5 5 | 2 2 | 141 | | -0.102421 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.196401 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.196401 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.737537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.098321
Printed all double excitations greater than 0.174163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2904 %
Double Excitation Contribution (+/-): 0.4055 % / 1.3041 %
||T1||/||T2|| : 7.5824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957466 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.028479 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.037752 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.037752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.8895 %
Double Excitation Contribution (+/-): 1.2959 % / 32.8146 %
||T1||/||T2|| : 1.3898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.704668 |
| 5 5 | 2 2 | 141 | | -0.325459 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.342890 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.177348 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.342890 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.177348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.162345
Printed all double excitations greater than 0.116808
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3949390651 10.7468386387
2 0.5029181676 13.6850994857
3 0.5264991253 14.3267699837
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.848577671992729
@@ 2 2 -108.740598569411205
@@ 2 3 -108.717017611786318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0339 %
Double Excitation Contribution : 60.9661 %
||T1||/||T2|| : 0.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.604775 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.584789 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.180678 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.415540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.124954
Printed all double excitations greater than 0.156162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4404 %
Double Excitation Contribution : 62.5596 %
||T1||/||T2|| : 0.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.134744 |
| 6 5 | 1 2 | 97 | | 0.586701 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.522620 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.485945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.122377
Printed all double excitations greater than 0.158189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0979 %
Double Excitation Contribution : 51.9021 %
||T1||/||T2|| : 0.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.478361 |
| 6 5 | 1 2 | 97 | | -0.481906 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.401108 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.482830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.138705
Printed all double excitations greater than 0.144086
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713171662 10.1040540740
2 0.3911157054 10.6427997291
3 0.4541828742 12.3589446920
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.872199570820143
@@ 2 2 -108.852401031687151
@@ 2 3 -108.789333862827192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4167 %
Double Excitation Contribution (+/-): 0.1488 % / 7.4345 %
||T1||/||T2|| : 3.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.944582 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.151045 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.172527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192267
Printed all double excitations greater than 0.055076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9386 %
Double Excitation Contribution (+/-): 9.8826 % / 84.1788 %
||T1||/||T2|| : 0.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.060780 |
| 2 1 | 1 3 | 31 | | -0.162774 |
| 6 5 | 1 2 | 97 | | 0.145481 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.615871 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.301715 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.627299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.048738
Printed all double excitations greater than 0.193971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4022 %
Double Excitation Contribution (+/-): 33.2993 % / 38.2985 %
||T1||/||T2|| : 0.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.513832 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.561209 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.466185 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.354327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.106587
Printed all double excitations greater than 0.169231
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3949390651 10.7468386387
2 0.5029181676 13.6850994857
3 0.5264991253 14.3267699837
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.848577671992743
@@ 3 2 -108.740598569411205
@@ 3 3 -108.717017611786318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.0339 %
Double Excitation Contribution : 60.9661 %
||T1||/||T2|| : 0.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.604775 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.180678 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.584789 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.415540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.124954
Printed all double excitations greater than 0.156162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4404 %
Double Excitation Contribution : 62.5596 %
||T1||/||T2|| : 0.7736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.134744 |
| 7 5 | 1 2 | 97 | | 0.586701 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.485945 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.522620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.122377
Printed all double excitations greater than 0.158189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0979 %
Double Excitation Contribution : 51.9021 %
||T1||/||T2|| : 0.9627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.478361 |
| 7 5 | 1 2 | 97 | | -0.481906 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.401108 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.482830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.138705
Printed all double excitations greater than 0.144086
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713171662 10.1040540740
2 0.3911157054 10.6427997291
3 0.4541828742 12.3589446920
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.872199570820143
@@ 3 2 -108.852401031687165
@@ 3 3 -108.789333862827178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4167 %
Double Excitation Contribution (+/-): 0.1488 % / 7.4345 %
||T1||/||T2|| : 3.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.944582 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.151045 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.172527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.192267
Printed all double excitations greater than 0.055076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.9386 %
Double Excitation Contribution (+/-): 9.8826 % / 84.1788 %
||T1||/||T2|| : 0.2513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.060780 |
| 3 1 | 1 3 | 31 | | -0.162774 |
| 7 5 | 1 2 | 97 | | 0.145481 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.615871 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.301715 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.627299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.048738
Printed all double excitations greater than 0.193971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.4022 %
Double Excitation Contribution (+/-): 33.2993 % / 38.2985 %
||T1||/||T2|| : 0.6298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.513832 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.466185 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.561209 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.354327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.106587
Printed all double excitations greater than 0.169231
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3838305668 10.4445610241
2 0.4567151857 12.4278523925
3 0.4626757089 12.5900464797
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.859686170271630
@@ 4 2 -108.786801551350408
@@ 4 3 -108.780841028141154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0306 %
Double Excitation Contribution : 99.9694 %
||T1||/||T2|| : 0.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011810 |
| 2 3 | 11 1 | 50 | | 0.003585 |
| 3 2 | 5 1 | 29 | | -0.011810 |
| 3 2 | 11 1 | 35 | | -0.003585 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.489307 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.489306 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.489306 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.489307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.003499
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8250 %
Double Excitation Contribution : 91.1750 %
||T1||/||T2|| : 0.3111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.195592 |
| 3 2 | 1 1 | 25 | | -0.195592 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.550727 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.312780 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.550728 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.312779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.059414
Printed all double excitations greater than 0.190971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1949 %
Double Excitation Contribution : 99.8051 %
||T1||/||T2|| : 0.0442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.027661 |
| 2 3 | 2 1 | 41 | | 0.009232 |
| 3 2 | 1 1 | 25 | | 0.027661 |
| 3 2 | 2 1 | 26 | | 0.009232 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.361907 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.587608 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.361907 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.587607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.008829
Printed all double excitations greater than 0.199805
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3221009465 8.7648126097
2 0.3814342816 10.3793547888
3 0.4789340767 13.0324591716
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.921415790546050
@@ 4 2 -108.862082455398024
@@ 4 3 -108.764582660374543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3454 %
Double Excitation Contribution (+/-): 0.0762 % / 99.5784 %
||T1||/||T2|| : 0.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.036408 |
| 3 2 | 1 1 | 25 | | -0.036408 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488871 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.481310 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488871 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.481310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.011754
Printed all double excitations greater than 0.199654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4673 %
Double Excitation Contribution (+/-): 0.1785 % / 98.3542 %
||T1||/||T2|| : 0.1220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.079907 |
| 3 2 | 1 1 | 25 | | -0.079907 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.496229 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.470159 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.496229 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.470159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.024226
Printed all double excitations greater than 0.198527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.7067 %
Double Excitation Contribution (+/-): 6.2570 % / 72.0363 %
||T1||/||T2|| : 0.5265
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.307707 |
| 3 2 | 1 1 | 25 | | 0.307707 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.245598 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.367718 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.397951 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.367718 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.397951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9148
Printed all single excitations greater than 0.093181
Printed all double excitations greater than 0.176967
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1973676869 5.3706479583
2 0.3274528516 8.9104453547
3 0.5464460902 14.8695545102
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.046149050168864
@@ 5 2 -108.916063885478749
@@ 5 3 -108.697070646856275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2824 %
Double Excitation Contribution : 4.7176 %
||T1||/||T2|| : 4.4941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.683148 |
| 7 3 | 1 1 | 101 | | -0.683148 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | -0.049106 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.064038 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.064038 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | 0.049106 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.057144 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.057144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5697 %
Double Excitation Contribution : 4.4303 %
||T1||/||T2|| : 4.6445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.550839 |
| 5 1 | 2 3 | 58 | | 0.351421 |
| 6 2 | 1 1 | 85 | | 0.504147 |
| 7 3 | 1 1 | 101 | | 0.504147 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.047207 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.047207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.195520
Printed all double excitations greater than 0.042097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1052 %
Double Excitation Contribution : 5.8948 %
||T1||/||T2|| : 3.9955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.785866 |
| 5 1 | 2 3 | 58 | | 0.267430 |
| 6 2 | 1 1 | 85 | | 0.289065 |
| 7 3 | 1 1 | 101 | | 0.289065 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.052120 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.066206 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070594 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070594 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.053998 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.053998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048559
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0611370269 1.6636231298
2 0.1239896574 3.3739302043
3 0.3536786199 9.6240848123
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.182379710099013
@@ 5 2 -109.119527079695132
@@ 5 3 -108.889838117172033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.1728 % / 0.4191 %
||T1||/||T2|| : 12.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.690457 |
| 7 3 | 1 1 | 101 | | 0.690457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004180 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003585 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003859 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006089 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005422 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004981 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004874 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003859 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004874 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006089 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005422 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004981 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004180 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003585 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003407 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004840 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003159 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003663 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004131 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007095 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003159 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003663 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004131 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003178 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003331 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003284 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.008102 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004840 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008890 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006027 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007095 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003407 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006691 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004800 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003145 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003145 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003768 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010287 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004870 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004035 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006345 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010287 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006345 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004359 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003460 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003854 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003287 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003313 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006574 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003614 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003216 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004359 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003513 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012163 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003443 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004524 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005435 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005300 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004228 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.003655 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010481 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006666 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006637 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003306 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003713 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003567 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010481 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006666 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003624 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003370 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003768 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010287 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006345 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010287 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004870 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004035 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006345 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003460 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003854 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003287 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003313 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006574 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004359 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003614 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003216 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004359 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003513 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010481 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006666 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005300 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004524 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005435 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004228 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006637 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003306 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003713 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003567 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006666 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.012163 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003443 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.003655 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010481 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003624 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003370 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.008102 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.008890 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006027 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006691 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004800 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003178 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003331 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.003077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.0934 % / 0.6087 %
||T1||/||T2|| : 11.8932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.694432 |
| 7 3 | 1 1 | 101 | | 0.694432 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016970 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.016757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8230 %
Double Excitation Contribution (+/-): 0.2026 % / 0.9744 %
||T1||/||T2|| : 9.1629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.852549 |
| 5 1 | 2 3 | 58 | | -0.474653 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.030837 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.030837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021698
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996493648 5.4327355739
2 0.4004070581 10.8956302982
3 0.6124128654 16.6646017759
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.043867372210030
@@ 6 2 -108.843109678953695
@@ 6 3 -108.631103871633940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5841 %
Double Excitation Contribution : 5.4159 %
||T1||/||T2|| : 4.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961090 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.070138 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.119202 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9700 %
Double Excitation Contribution : 4.0300 %
||T1||/||T2|| : 4.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.874371 |
| 5 2 | 2 1 | 50 | | -0.407043 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.057178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6377 %
Double Excitation Contribution : 17.3623 %
||T1||/||T2|| : 2.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.306635 |
| 5 2 | 2 1 | 50 | | 0.781452 |
| 6 1 | 1 2 | 17 | | 0.319726 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.164157 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.229627 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.147575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.181811
Printed all double excitations greater than 0.083336
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565697538 4.2604797269
2 0.3538703217 9.6293012838
3 0.6101571053 16.6032194209
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.086946983224706
@@ 6 2 -108.889646415366670
@@ 6 3 -108.633359631742437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0375 %
||T1||/||T2|| : 8.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.978740 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.041748 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023917 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.028679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0696 %
Double Excitation Contribution (+/-): 0.1298 % / 0.8005 %
||T1||/||T2|| : 10.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.865864 |
| 5 2 | 2 1 | 50 | | -0.446232 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.022830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5601 %
Double Excitation Contribution (+/-): 0.2654 % / 2.1745 %
||T1||/||T2|| : 6.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.447447 |
| 5 2 | 2 1 | 50 | | 0.851844 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.044626 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.047311 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.037124 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.056448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031240
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996493648 5.4327355739
2 0.4004070581 10.8956302982
3 0.6124128654 16.6646017759
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.043867372210030
@@ 7 2 -108.843109678953695
@@ 7 3 -108.631103871633954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5841 %
Double Excitation Contribution : 5.4159 %
||T1||/||T2|| : 4.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961090 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050835 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.051262 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.119202 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.070138 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9700 %
Double Excitation Contribution : 4.0300 %
||T1||/||T2|| : 4.8800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.874371 |
| 5 3 | 2 1 | 58 | | -0.407043 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.057178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195929
Printed all double excitations greater than 0.040150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6377 %
Double Excitation Contribution : 17.3623 %
||T1||/||T2|| : 2.1816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.306635 |
| 5 3 | 2 1 | 58 | | 0.781452 |
| 7 1 | 1 2 | 17 | | 0.319726 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.164157 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.229627 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.147575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.181811
Printed all double excitations greater than 0.083336
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1565697538 4.2604797269
2 0.3538703217 9.6293012838
3 0.6101571053 16.6032194209
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.086946983224720
@@ 7 2 -108.889646415366670
@@ 7 3 -108.633359631742451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.1857 % / 1.0375 %
||T1||/||T2|| : 8.9863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.978740 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.023193 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023917 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.028679 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.041748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0696 %
Double Excitation Contribution (+/-): 0.1298 % / 0.8005 %
||T1||/||T2|| : 10.3191
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.865864 |
| 5 3 | 2 1 | 58 | | -0.446232 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.022830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199067
Printed all double excitations greater than 0.019291
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5601 %
Double Excitation Contribution (+/-): 0.2654 % / 2.1745 %
||T1||/||T2|| : 6.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.447447 |
| 5 3 | 2 1 | 58 | | 0.851844 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.047311 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.037124 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.044626 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.056448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031240
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1748084051 4.7567786740
2 0.1973679386 5.3706548088
3 0.7067753537 19.2323357009
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.068708331958462
@@ 8 2 -109.046148798417619
@@ 8 3 -108.536741383302484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7288 %
Double Excitation Contribution : 3.2712 %
||T1||/||T2|| : 5.4378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687428 |
| 7 2 | 1 1 | 25 | | -0.687428 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.009276 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.009276 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.007632 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011861 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010115 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009735 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.007632 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011861 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010115 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009735 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012551 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007881 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010448 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007639 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010827 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.034331 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.018738 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.017587 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.007402 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010758 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.027049 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.023557 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.017609 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007243 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010758 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011761 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.007822 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010827 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.027049 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.023557 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.017609 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007243 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010758 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.034331 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.018738 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.017587 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.007402 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010758 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011761 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.007822 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010449 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007639 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012551 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007881 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007660 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020766 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012619 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020766 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012619 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012482 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008133 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008133 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008428 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008428 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021320 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021320 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013441 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013441 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007660 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020766 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012619 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020766 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012619 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008133 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012482 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008133 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021320 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008428 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008428 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013441 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013441 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021320 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010827 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.024432 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016477 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.012815 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010758 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013197 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008309 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015299 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007695 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008551 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011761 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.007822 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.017149 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.021296 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.012837 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010758 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007327 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010827 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.017149 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.021296 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.012837 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010758 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011761 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.024432 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.016477 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.012815 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010758 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.007822 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015299 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008551 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007327 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013197 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008309 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.007235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2824 %
Double Excitation Contribution : 4.7176 %
||T1||/||T2|| : 4.4942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.683147 |
| 7 2 | 1 1 | 25 | | 0.683147 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057145 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195225
Printed all double excitations greater than 0.043440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0305 %
Double Excitation Contribution : 12.9695 %
||T1||/||T2|| : 2.5904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.649123 |
| 7 2 | 2 1 | 26 | | 0.649146 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.101257 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100180 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100182 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.101255 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.126726 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.087971 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.087969 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.126724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.186580
Printed all double excitations greater than 0.072026
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1239891245 3.3739157048
2 0.1622093418 4.4139407234
3 0.7074661326 19.2511327491
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.119527612541177
@@ 8 2 -109.081307395202089
@@ 8 3 -108.536050604470631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2980 %
Double Excitation Contribution (+/-): 0.0934 % / 0.6087 %
||T1||/||T2|| : 11.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.694431 |
| 7 2 | 1 1 | 25 | | 0.694431 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.004131 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004907 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.004131 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004907 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004156 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006580 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005381 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.005232 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003608 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004156 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003608 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006580 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005381 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.005232 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005531 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003800 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008653 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007141 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005454 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014469 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008911 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008054 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003488 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014469 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008911 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008054 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003488 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008653 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007141 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005454 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005531 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003800 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003831 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010515 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006391 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004944 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004108 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003445 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003522 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006288 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003822 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003900 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003496 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012588 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003472 |
| 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | -0.003565 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005261 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005222 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004091 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003666 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003445 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003508 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.003814 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004741 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003396 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010424 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006617 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003496 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003358 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003831 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004944 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004108 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010515 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006391 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003822 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003445 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003522 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006288 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003900 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003496 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010424 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005222 |
| 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | -0.003565 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005261 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003666 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003445 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004091 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003396 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003508 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006617 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012588 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003472 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.003814 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004741 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003496 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003358 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005051 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005306 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003469 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.009443 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006294 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005044 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005655 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004006 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006874 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003863 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003959 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005795 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003886 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006619 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003615 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005051 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005306 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003469 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006619 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005795 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.009443 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006294 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005044 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005655 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003886 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006874 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003959 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003615 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004006 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199297
Printed all double excitations greater than 0.003351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8815 %
Double Excitation Contribution (+/-): 0.1100 % / 1.0085 %
||T1||/||T2|| : 9.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.694832 |
| 7 2 | 1 1 | 25 | | 0.694832 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028439 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198878
Printed all double excitations greater than 0.021152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7234 %
Double Excitation Contribution (+/-): 0.3729 % / 2.9037 %
||T1||/||T2|| : 5.4332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.681412 |
| 7 2 | 2 1 | 26 | | 0.681416 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.037460 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.058564 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.058565 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.037459 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.038634 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.038634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.196696
Printed all double excitations greater than 0.036203
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 167
Number of t2 amplitudes : 59442
Total number of amplitudes in ccsd : 59609
Iter. 1: Coupled cluster RSTAR energy : -109.2435167370479263
Iter. 1: Coupled cluster CC3 energy : -109.3105736256473222
Iter. 2: Coupled cluster CC3 energy : -109.2917095437839663
Iter. 3: Coupled cluster CC3 energy : -109.2939685618879651
Iter. 4: Coupled cluster CC3 energy : -109.2948354455763962
Iter. 5: Coupled cluster CC3 energy : -109.2953633553130430
Iter. 6: Coupled cluster CC3 energy : -109.2956245335866754
Iter. 7: Coupled cluster CC3 energy : -109.2956954377673355
Iter. 8: Coupled cluster CC3 energy : -109.2957123353369440
Iter. 9: Coupled cluster CC3 energy : -109.2957154800635919
Iter. 10: Coupled cluster CC3 energy : -109.2957140979906541
Iter. 11: Coupled cluster CC3 energy : -109.2957151758110967
Iter. 12: Coupled cluster CC3 energy : -109.2957151994440466
Iter. 13: Coupled cluster CC3 energy : -109.2957152971652306
Iter. 14: Coupled cluster CC3 energy : -109.2957153377358566
Iter. 15: Coupled cluster CC3 energy : -109.2957153613194521
Iter. 16: Coupled cluster CC3 energy : -109.2957153731840805
Iter. 17: Coupled cluster CC3 energy : -109.2957153745155239
CC3 energy converged to within 0.10D-07 is -109.295715374516
Final 2-norm of the CC vector function: 8.58267447D-09
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.2435167370
Total CC3 energy: -109.2957153745
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2392091358 6.5092116996
2 0.3681400275 10.0175997320
3 0.3805212900 10.3545110222
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.056506238759880
@@ 1 2 -108.927575346991134
@@ 1 3 -108.915194084519470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8893 %
Double Excitation Contribution : 99.1107 %
||T1||/||T2|| : 0.0947
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.021725 |
| 2 2 | 1 1 | 82 | | -0.055628 |
| 2 2 | 2 1 | 83 | | -0.022168 |
| 3 3 | 1 1 | 97 | | -0.055628 |
| 3 3 | 2 1 | 98 | | -0.022168 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383872 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383872 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.018861
Printed all double excitations greater than 0.199109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5479 %
Double Excitation Contribution : 99.4521 %
||T1||/||T2|| : 0.0742
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.043966 |
| 2 2 | 2 1 | 83 | | -0.018689 |
| 3 3 | 1 1 | 97 | | 0.043966 |
| 3 3 | 2 1 | 98 | | 0.018689 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.278501 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.278501 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.580840 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.580840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9135
Printed all single excitations greater than 0.014805
Printed all double excitations greater than 0.199451
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0640 %
Double Excitation Contribution : 94.9360 %
||T1||/||T2|| : 0.2310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.143546 |
| 2 2 | 2 1 | 83 | | -0.052090 |
| 3 3 | 1 1 | 97 | | 0.143546 |
| 3 3 | 2 1 | 98 | | 0.052090 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.510854 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.510854 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.349651 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.349651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9017
Printed all single excitations greater than 0.045007
Printed all double excitations greater than 0.194870
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= 0.380521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242074 6.587180
2 0.371668 10.113614
3 0.383197 10.427315
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= 0.383197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241969 6.584306
2 0.371560 10.110655
3 0.383117 10.425147
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.912598268177547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9056 %
Double Excitation Contribution : 99.0944 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.021410 |
| 2 2 | 1 1 | 82 | | -0.056203 |
| 2 2 | 2 1 | 83 | | -0.022372 |
| 3 3 | 1 1 | 97 | | -0.056203 |
| 3 3 | 2 1 | 98 | | -0.022372 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384002 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384002 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.019033
Printed all double excitations greater than 0.199092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5721 %
Double Excitation Contribution : 99.4279 %
||T1||/||T2|| : 0.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.045281 |
| 2 2 | 2 1 | 83 | | -0.018829 |
| 3 3 | 1 1 | 97 | | 0.045281 |
| 3 3 | 2 1 | 98 | | 0.018829 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276210 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276209 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584063 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.015128
Printed all double excitations greater than 0.199427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3168 %
Double Excitation Contribution : 94.6832 %
||T1||/||T2|| : 0.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.147409 |
| 2 2 | 2 1 | 83 | | -0.052878 |
| 3 3 | 1 1 | 97 | | 0.147409 |
| 3 3 | 2 1 | 98 | | 0.052878 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.512778 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.512778 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.345543 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.345543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.046116
Printed all double excitations greater than 0.194611
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= 0.371560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242362 6.594993
2 0.372038 10.123661
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= 0.372038
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242346 6.594567
2 0.372019 10.123141
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.923696785894393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9074 %
Double Excitation Contribution : 99.0926 %
||T1||/||T2|| : 0.0957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.021381 |
| 2 2 | 1 1 | 82 | | -0.056263 |
| 2 2 | 2 1 | 83 | | -0.022406 |
| 3 3 | 1 1 | 97 | | -0.056263 |
| 3 3 | 2 1 | 98 | | -0.022406 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384025 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384025 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.019052
Printed all double excitations greater than 0.199091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5782 %
Double Excitation Contribution : 99.4218 %
||T1||/||T2|| : 0.0763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.045582 |
| 2 2 | 2 1 | 83 | | -0.018879 |
| 3 3 | 1 1 | 97 | | 0.045582 |
| 3 3 | 2 1 | 98 | | 0.018879 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.276270 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.276270 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.584180 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.584180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.015208
Printed all double excitations greater than 0.199421
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246494 6.707432
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246378 6.704290
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246382 6.704384
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 -109.049333772153716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9315 %
Double Excitation Contribution : 99.0685 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.020945 |
| 2 2 | 1 1 | 82 | | -0.057088 |
| 2 2 | 2 1 | 83 | | -0.022698 |
| 3 3 | 1 1 | 97 | | -0.057088 |
| 3 3 | 2 1 | 98 | | -0.022698 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.384291 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.384291 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.748184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.019303
Printed all double excitations greater than 0.199066
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.569105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4059347433 11.0460462637
2 0.4723133380 12.8522997074
3 0.5063364463 13.7781155811
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.889780631231602
@@ 1 2 -108.823402036531078
@@ 1 3 -108.789378928166371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9069 %
Double Excitation Contribution (+/-): 78.6474 % / 18.4457 %
||T1||/||T2|| : 0.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.036067 |
| 2 2 | 1 1 | 82 | | -0.046593 |
| 3 3 | 1 1 | 97 | | -0.046593 |
| 5 5 | 1 2 | 140 | | 0.123119 |
| 5 5 | 2 2 | 141 | | -0.066855 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.236358 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.236358 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8904
Printed all single excitations greater than 0.034099
Printed all double excitations greater than 0.197072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5696 %
Double Excitation Contribution (+/-): 0.9888 % / 82.4416 %
||T1||/||T2|| : 0.4457
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.163270 |
| 5 5 | 1 2 | 140 | | 0.327219 |
| 5 5 | 2 2 | 141 | | -0.133333 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.554044 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283381 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.554044 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.081412
Printed all double excitations greater than 0.182680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6573 %
Double Excitation Contribution (+/-): 0.4500 % / 1.8927 %
||T1||/||T2|| : 6.4565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960229 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038321 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197643
Printed all double excitations greater than 0.030612
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= 0.506336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409092 11.131948
2 0.474941 12.923798
3 0.507503 13.809848
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= 0.507503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409035 11.130402
2 0.474898 12.922642
3 0.507486 13.809409
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.788228898520288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0960 %
Double Excitation Contribution (+/-): 78.5120 % / 18.3920 %
||T1||/||T2|| : 0.1787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.037039 |
| 2 2 | 1 1 | 82 | | -0.052841 |
| 3 3 | 1 1 | 97 | | -0.052840 |
| 5 5 | 1 2 | 140 | | 0.124338 |
| 5 5 | 2 2 | 141 | | -0.067417 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235957 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235957 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.809185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8906
Printed all single excitations greater than 0.035191
Printed all double excitations greater than 0.196880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0162 %
Double Excitation Contribution (+/-): 0.9748 % / 82.0090 %
||T1||/||T2|| : 0.4528
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.168619 |
| 5 5 | 1 2 | 140 | | 0.330682 |
| 5 5 | 2 2 | 141 | | -0.134735 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.552104 |
| 5 6 2 1 | 2 1 1 3 | 50 33 | (-) 44962 | 0.283358 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.552105 |
| 5 7 3 1 | 2 1 1 3 | 58 33 | (-) 51945 | 0.283359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.082501
Printed all double excitations greater than 0.182191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6666 %
Double Excitation Contribution (+/-): 0.4470 % / 1.8864 %
||T1||/||T2|| : 6.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960006 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.038299 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.038299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.030551
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= 0.474898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.241537 6.572569
2 0.410606 11.173169
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= 0.410606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243756 6.632932
2 0.413579 11.254070
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= 0.413579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243655 6.630193
2 0.413445 11.250402
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= 0.413445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243660 6.630317
2 0.413450 11.250556
Converged root to diff. -0.000006 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.882265024152545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2881 %
Double Excitation Contribution (+/-): 0.0666 % / 99.6453 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.033135 |
| 2 2 | 5 1 | 86 | | -0.011000 |
| 3 3 | 1 1 | 97 | | 0.033135 |
| 3 3 | 5 1 | 101 | | 0.011000 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010736
Printed all double excitations greater than 0.199712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3882 %
Double Excitation Contribution (+/-): 78.2979 % / 18.3139 %
||T1||/||T2|| : 0.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.038351 |
| 2 2 | 1 1 | 82 | | -0.061396 |
| 3 3 | 1 1 | 97 | | -0.061398 |
| 5 5 | 1 2 | 140 | | 0.126167 |
| 5 5 | 2 2 | 141 | | -0.068244 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.235369 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.235370 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.808261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8909
Printed all single excitations greater than 0.036814
Printed all double excitations greater than 0.196583
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.243660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249055 6.777140
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249055
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248893 6.772720
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248898 6.772853
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.046817601200999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2893 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6443 %
||T1||/||T2|| : 0.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.033183 |
| 2 2 | 5 1 | 86 | | -0.011031 |
| 3 3 | 1 1 | 97 | | 0.033183 |
| 3 3 | 5 1 | 101 | | 0.011031 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | 0.968818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.010757
Printed all double excitations greater than 0.199711
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3053800664 8.3098143177
2 0.4086987983 11.1212600266
3 0.4731764205 12.8757853775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.990335308084880
@@ 2 2 -108.887016576219537
@@ 2 3 -108.822538954009218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1495 %
Double Excitation Contribution : 87.8505 %
||T1||/||T2|| : 0.3719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.071005 |
| 6 5 | 1 2 | 97 | | 0.331691 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.679535 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210906 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.555058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.069712
Printed all double excitations greater than 0.187457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3886 %
Double Excitation Contribution : 96.6114 %
||T1||/||T2|| : 0.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.046752 |
| 2 1 | 1 3 | 31 | | -0.048904 |
| 6 5 | 1 2 | 97 | | 0.164528 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.397202 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.816293 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.265006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.036816
Printed all double excitations greater than 0.196582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2866 %
Double Excitation Contribution : 35.7134 %
||T1||/||T2|| : 1.3417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.785727 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227697 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220695 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.280182 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149223 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.182636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.160358
Printed all double excitations greater than 0.119521
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= 0.473176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307957 8.379942
2 0.411263 11.191048
3 0.474408 12.909301
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= 0.474408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307899 8.378364
2 0.411206 11.189481
3 0.474388 12.908759
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.821327185086304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4783 %
Double Excitation Contribution : 87.5217 %
||T1||/||T2|| : 0.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.071986 |
| 6 5 | 1 2 | 97 | | 0.336236 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.678669 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210312 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.553508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.070649
Printed all double excitations greater than 0.187106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5750 %
Double Excitation Contribution : 96.4250 %
||T1||/||T2|| : 0.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.048337 |
| 2 1 | 1 3 | 31 | | -0.049546 |
| 6 5 | 1 2 | 97 | | 0.169311 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.393534 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815772 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.267722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.037815
Printed all double excitations greater than 0.196392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7201 %
Double Excitation Contribution : 35.2799 %
||T1||/||T2|| : 1.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | -0.788637 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | 0.227417 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | -0.220098 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.269304 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.149940 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.183918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.160898
Printed all double excitations greater than 0.118794
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= 0.411206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310785 8.456890
2 0.414093 11.268037
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= 0.414093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310659 8.453472
2 0.413965 11.264566
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= 0.413965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310665 8.453633
2 0.413971 11.264717
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.881744612790939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8482 %
Double Excitation Contribution : 87.1518 %
||T1||/||T2|| : 0.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.073015 |
| 6 5 | 1 2 | 97 | | 0.341286 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677697 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209696 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.551723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.071689
Printed all double excitations greater than 0.186710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7969 %
Double Excitation Contribution : 96.2031 %
||T1||/||T2|| : 0.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.050182 |
| 2 1 | 1 3 | 31 | | -0.050121 |
| 6 5 | 1 2 | 97 | | 0.174883 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.389462 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.815076 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.270788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.038972
Printed all double excitations greater than 0.196166
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315031 8.572437
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314858 8.567731
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314865 8.567926
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.980849878993013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4291 %
Double Excitation Contribution : 86.5709 %
||T1||/||T2|| : 0.3939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.074563 |
| 6 5 | 1 2 | 97 | | 0.349078 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.676190 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208777 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.548850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.073292
Printed all double excitations greater than 0.186087
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.454183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2851731720 7.7599567506
2 0.3149736000 8.5708676455
3 0.3812706791 10.3749029357
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.010542202482142
@@ 2 2 -108.980741774519103
@@ 2 3 -108.914444695461242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7287 %
Double Excitation Contribution (+/-): 8.9324 % / 87.3390 %
||T1||/||T2|| : 0.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.115735 |
| 2 1 | 2 3 | 32 | | -0.050390 |
| 2 1 | 3 3 | 33 | | 0.040498 |
| 6 5 | 1 2 | 97 | | -0.134013 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604387 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.286072 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.038620
Printed all double excitations greater than 0.196236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1527 %
Double Excitation Contribution (+/-): 22.1375 % / 40.7099 %
||T1||/||T2|| : 0.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.598934 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.188700 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.457529 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.502946 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.297076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.121906
Printed all double excitations greater than 0.158553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3942 %
Double Excitation Contribution (+/-): 4.7196 % / 46.8862 %
||T1||/||T2|| : 0.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.672656 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.345867 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.207265 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.150122 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.539001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.139132
Printed all double excitations greater than 0.143674
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= 0.381271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288623 7.853833
2 0.318568 8.668683
3 0.384056 10.450699
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= 0.384056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288495 7.850356
2 0.318437 8.665102
3 0.383959 10.448068
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.911755943115239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7123 %
Double Excitation Contribution (+/-): 8.8836 % / 87.4041 %
||T1||/||T2|| : 0.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.117414 |
| 2 1 | 2 3 | 32 | | -0.050565 |
| 2 1 | 3 3 | 33 | | 0.040738 |
| 6 5 | 1 2 | 97 | | -0.131640 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604280 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.285278 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.038535
Printed all double excitations greater than 0.196253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1194 %
Double Excitation Contribution (+/-): 21.3328 % / 39.5478 %
||T1||/||T2|| : 0.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.614527 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.191054 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.449019 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.495933 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.288490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.125091
Printed all double excitations greater than 0.156052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8265 %
Double Excitation Contribution (+/-): 5.4846 % / 36.6889 %
||T1||/||T2|| : 1.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.738286 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.311102 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.224523 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.144285 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.466289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.152087
Printed all double excitations greater than 0.129882
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= 0.318437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291420 7.929933
2 0.321439 8.746791
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= 0.321439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291290 7.926394
2 0.321305 8.743167
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= 0.321305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291295 7.926551
2 0.321309 8.743271
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.974406068960590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7006 %
Double Excitation Contribution (+/-): 8.8476 % / 87.4517 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.118792 |
| 2 1 | 2 3 | 32 | | -0.050717 |
| 2 1 | 3 3 | 33 | | 0.040943 |
| 6 5 | 1 2 | 97 | | -0.129702 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604208 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284688 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.038474
Printed all double excitations greater than 0.196265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8555 %
Double Excitation Contribution (+/-): 20.6186 % / 38.5259 %
||T1||/||T2|| : 0.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 2 | 97 | | 0.627974 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.192852 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.441332 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.489572 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.281061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.127837
Printed all double excitations greater than 0.153811
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292583 7.961591
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292529 7.960110
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.003186692412314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6943 %
Double Excitation Contribution (+/-): 8.8406 % / 87.4651 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.119447 |
| 2 1 | 2 3 | 32 | | -0.050784 |
| 2 1 | 3 3 | 33 | | 0.041049 |
| 6 5 | 1 2 | 97 | | -0.128734 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.604222 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.284574 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.038441
Printed all double excitations greater than 0.196271
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54244
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3053800664 8.3098143177
2 0.4086987983 11.1212600266
3 0.4731764205 12.8757853775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.990335308084880
@@ 3 2 -108.887016576219509
@@ 3 3 -108.822538954009218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.1495 %
Double Excitation Contribution : 87.8505 %
||T1||/||T2|| : 0.3719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.071005 |
| 7 5 | 1 2 | 97 | | 0.331691 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210906 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.679535 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.555058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.069712
Printed all double excitations greater than 0.187457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3886 %
Double Excitation Contribution : 96.6114 %
||T1||/||T2|| : 0.1873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.046752 |
| 3 1 | 1 3 | 31 | | -0.048904 |
| 7 5 | 1 2 | 97 | | 0.164528 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.397202 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.265006 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.816293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.036816
Printed all double excitations greater than 0.196582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.2866 %
Double Excitation Contribution : 35.7134 %
||T1||/||T2|| : 1.3417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.785727 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.280182 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220695 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227697 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.182636 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.160358
Printed all double excitations greater than 0.119521
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= 0.473176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307957 8.379942
2 0.411263 11.191048
3 0.474408 12.909301
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= 0.474408
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307899 8.378364
2 0.411206 11.189481
3 0.474388 12.908759
Converged root to diff. 0.000020 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.821327185086318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.4783 %
Double Excitation Contribution : 87.5217 %
||T1||/||T2|| : 0.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.071986 |
| 7 5 | 1 2 | 97 | | 0.336236 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210312 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.678669 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.553508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.070649
Printed all double excitations greater than 0.187106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5750 %
Double Excitation Contribution : 96.4250 %
||T1||/||T2|| : 0.1926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.048337 |
| 3 1 | 1 3 | 31 | | -0.049546 |
| 7 5 | 1 2 | 97 | | 0.169311 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.393534 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.267722 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.037815
Printed all double excitations greater than 0.196392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 64.7201 %
Double Excitation Contribution : 35.2799 %
||T1||/||T2|| : 1.3544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | -0.788637 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.269304 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | -0.220098 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | 0.227417 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.183918 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.149940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.160898
Printed all double excitations greater than 0.118794
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= 0.411206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310785 8.456890
2 0.414093 11.268037
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= 0.414093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310659 8.453472
2 0.413965 11.264566
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= 0.413965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310665 8.453633
2 0.413971 11.264717
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.881744612790911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.8482 %
Double Excitation Contribution : 87.1518 %
||T1||/||T2|| : 0.3840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.073015 |
| 7 5 | 1 2 | 97 | | 0.341286 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209696 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677697 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.551723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.071689
Printed all double excitations greater than 0.186710
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7969 %
Double Excitation Contribution : 96.2031 %
||T1||/||T2|| : 0.1987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.050182 |
| 3 1 | 1 3 | 31 | | -0.050121 |
| 7 5 | 1 2 | 97 | | 0.174883 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.389462 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.270788 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.815076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.038972
Printed all double excitations greater than 0.196166
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315031 8.572437
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314858 8.567731
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.314858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.314865 8.567926
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.980849878993013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4291 %
Double Excitation Contribution : 86.5709 %
||T1||/||T2|| : 0.3939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.074563 |
| 7 5 | 1 2 | 97 | | 0.349078 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208777 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.676190 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.548850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.073292
Printed all double excitations greater than 0.186087
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108376
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.454183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2851731720 7.7599567506
2 0.3149736000 8.5708676455
3 0.3812706791 10.3749029357
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.010542202482142
@@ 3 2 -108.980741774519132
@@ 3 3 -108.914444695461214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7287 %
Double Excitation Contribution (+/-): 8.9324 % / 87.3390 %
||T1||/||T2|| : 0.1968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.115735 |
| 3 1 | 2 3 | 32 | | -0.050390 |
| 3 1 | 3 3 | 33 | | 0.040498 |
| 7 5 | 1 2 | 97 | | -0.134013 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604387 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.286072 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.038620
Printed all double excitations greater than 0.196236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1527 %
Double Excitation Contribution (+/-): 22.1375 % / 40.7099 %
||T1||/||T2|| : 0.7689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.598934 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.502946 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.188700 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.457529 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.297076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.121906
Printed all double excitations greater than 0.158553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.3942 %
Double Excitation Contribution (+/-): 4.7196 % / 46.8862 %
||T1||/||T2|| : 0.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.672656 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.150122 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.345867 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.207265 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.539001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.139132
Printed all double excitations greater than 0.143674
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= 0.381271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288623 7.853833
2 0.318568 8.668683
3 0.384056 10.450699
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= 0.384056
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288495 7.850356
2 0.318437 8.665102
3 0.383959 10.448068
Converged root to diff. 0.000097 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.911755943115224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7123 %
Double Excitation Contribution (+/-): 8.8836 % / 87.4041 %
||T1||/||T2|| : 0.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.117414 |
| 3 1 | 2 3 | 32 | | -0.050565 |
| 3 1 | 3 3 | 33 | | 0.040738 |
| 7 5 | 1 2 | 97 | | -0.131640 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604280 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.285278 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.038535
Printed all double excitations greater than 0.196253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.1194 %
Double Excitation Contribution (+/-): 21.3328 % / 39.5478 %
||T1||/||T2|| : 0.8016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.614527 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.495933 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.191054 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.449019 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.288490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.125091
Printed all double excitations greater than 0.156052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.8265 %
Double Excitation Contribution (+/-): 5.4846 % / 36.6889 %
||T1||/||T2|| : 1.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.738286 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.144285 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.311102 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.224523 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.466289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.152087
Printed all double excitations greater than 0.129882
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= 0.318437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291420 7.929933
2 0.321439 8.746791
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= 0.321439
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291290 7.926394
2 0.321305 8.743167
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= 0.321305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291295 7.926551
2 0.321309 8.743271
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.974406068960604
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.7006 %
Double Excitation Contribution (+/-): 8.8476 % / 87.4517 %
||T1||/||T2|| : 0.1960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.118792 |
| 3 1 | 2 3 | 32 | | -0.050717 |
| 3 1 | 3 3 | 33 | | 0.040943 |
| 7 5 | 1 2 | 97 | | -0.129702 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604208 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284688 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.038474
Printed all double excitations greater than 0.196265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.8555 %
Double Excitation Contribution (+/-): 20.6186 % / 38.5259 %
||T1||/||T2|| : 0.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 2 | 97 | | 0.627974 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.489572 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.192852 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.441332 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.281061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.127837
Printed all double excitations greater than 0.153811
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292583 7.961591
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.292583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.292529 7.960110
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.003186692412314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.6943 %
Double Excitation Contribution (+/-): 8.8406 % / 87.4651 %
||T1||/||T2|| : 0.1959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.119447 |
| 3 1 | 2 3 | 32 | | -0.050784 |
| 3 1 | 3 3 | 33 | | 0.041049 |
| 7 5 | 1 2 | 97 | | -0.128734 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.604222 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.284574 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.038441
Printed all double excitations greater than 0.196271
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.462676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3088571323 8.4044300924
2 0.3681398706 10.0175954607
3 0.3805206857 10.3544945771
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.986858242239265
@@ 4 2 -108.927575503958309
@@ 4 3 -108.915194688865228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011152 |
| 2 3 | 11 1 | 50 | | 0.003575 |
| 3 2 | 5 1 | 29 | | -0.011152 |
| 3 2 | 11 1 | 35 | | -0.003575 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488808 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488808 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488808 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.003320
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2880 %
Double Excitation Contribution : 99.7120 %
||T1||/||T2|| : 0.0537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.031876 |
| 2 3 | 2 1 | 41 | | 0.013550 |
| 3 2 | 1 1 | 25 | | 0.031876 |
| 3 2 | 2 1 | 26 | | 0.013550 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.260746 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219118 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.622922 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219118 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.622922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.010733
Printed all double excitations greater than 0.199712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7869 %
Double Excitation Contribution : 97.2131 %
||T1||/||T2|| : 0.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.106489 |
| 2 3 | 2 1 | 41 | | -0.038643 |
| 3 2 | 1 1 | 25 | | -0.106489 |
| 3 2 | 2 1 | 26 | | -0.038643 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.223723 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.638370 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.638370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.033388
Printed all double excitations greater than 0.197193
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= 0.380521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311453 8.475062
2 0.371669 10.113623
3 0.383197 10.427330
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= 0.383197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311370 8.472816
2 0.371559 10.110622
3 0.383113 10.425026
Converged root to diff. 0.000085 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.912602714356765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011168 |
| 2 3 | 11 1 | 50 | | 0.003577 |
| 3 2 | 5 1 | 29 | | -0.011168 |
| 3 2 | 11 1 | 35 | | -0.003577 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488776 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488776 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488776 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003325
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3008 %
Double Excitation Contribution : 99.6992 %
||T1||/||T2|| : 0.0549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.032835 |
| 2 3 | 2 1 | 41 | | 0.013652 |
| 3 2 | 1 1 | 25 | | 0.032835 |
| 3 2 | 2 1 | 26 | | 0.013652 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.250674 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223079 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623601 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223079 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.010969
Printed all double excitations greater than 0.199699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9306 %
Double Excitation Contribution : 97.0694 %
||T1||/||T2|| : 0.1738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.109441 |
| 2 3 | 2 1 | 41 | | -0.039258 |
| 3 2 | 1 1 | 25 | | -0.109441 |
| 3 2 | 2 1 | 26 | | -0.039258 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.220983 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.637283 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.637283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.034238
Printed all double excitations greater than 0.197048
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= 0.371559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311727 8.482520
2 0.372037 10.123637
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= 0.372037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311712 8.482121
2 0.372017 10.123106
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.923698072482438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0276 %
Double Excitation Contribution : 99.9724 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011166 |
| 2 3 | 11 1 | 50 | | 0.003577 |
| 3 2 | 5 1 | 29 | | -0.011166 |
| 3 2 | 11 1 | 35 | | -0.003577 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488772 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488772 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488772 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.003324
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3041 %
Double Excitation Contribution : 99.6959 %
||T1||/||T2|| : 0.0552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.033061 |
| 2 3 | 2 1 | 41 | | 0.013689 |
| 3 2 | 1 1 | 25 | | 0.033061 |
| 3 2 | 2 1 | 26 | | 0.013689 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.249748 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223146 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.623752 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.223146 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.623752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.011030
Printed all double excitations greater than 0.199696
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313514 8.531158
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313461 8.529716
Converged root to diff. 0.000053 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.982254085583989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0277 %
Double Excitation Contribution : 99.9723 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011180 |
| 2 3 | 11 1 | 50 | | 0.003579 |
| 3 2 | 5 1 | 29 | | -0.011180 |
| 3 2 | 11 1 | 35 | | -0.003579 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.488749 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.488749 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.488749 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.488749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.003328
Printed all double excitations greater than 0.199972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.478934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2413946217 6.5686817978
2 0.2932612462 7.9800444440
3 0.3916220187 10.6565772149
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.054320752796755
@@ 4 2 -109.002454128325567
@@ 4 3 -108.904093355851771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2883 %
Double Excitation Contribution (+/-): 0.0667 % / 99.6450 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.033158 |
| 2 3 | 5 1 | 44 | | 0.010992 |
| 3 2 | 1 1 | 25 | | -0.033158 |
| 3 2 | 5 1 | 29 | | 0.010992 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483335 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485634 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483335 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010739
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8973 %
Double Excitation Contribution (+/-): 0.2005 % / 98.9021 %
||T1||/||T2|| : 0.0952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.062141 |
| 3 2 | 1 1 | 25 | | -0.062141 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.465863 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.495161 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.465863 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.495161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.018946
Printed all double excitations greater than 0.199101
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6976 %
Double Excitation Contribution (+/-): 6.3778 % / 88.9246 %
||T1||/||T2|| : 0.2220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.135650 |
| 2 3 | 2 1 | 41 | | -0.055823 |
| 3 2 | 1 1 | 25 | | 0.135650 |
| 3 2 | 2 1 | 26 | | 0.055823 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.553637 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.394580 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.304078 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.394580 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.304078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9197
Printed all single excitations greater than 0.043348
Printed all double excitations greater than 0.195246
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= 0.391622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244391 6.650211
2 0.296735 8.074561
3 0.395403 10.759455
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= 0.395403
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244264 6.646775
2 0.296590 8.070621
3 0.395245 10.755158
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= 0.395245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244270 6.646918
2 0.296596 8.070786
3 0.395251 10.755320
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.900464619299470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2882 %
Double Excitation Contribution (+/-): 0.0666 % / 99.6452 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.033134 |
| 2 3 | 5 1 | 44 | | 0.011003 |
| 3 2 | 1 1 | 25 | | -0.033134 |
| 3 2 | 5 1 | 29 | | 0.011003 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483430 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485477 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483430 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.010736
Printed all double excitations greater than 0.199712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9062 %
Double Excitation Contribution (+/-): 0.1964 % / 98.8974 %
||T1||/||T2|| : 0.0956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.062424 |
| 3 2 | 1 1 | 25 | | -0.062424 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.467507 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.494036 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.467507 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.494036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.019039
Printed all double excitations greater than 0.199092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1554 %
Double Excitation Contribution (+/-): 6.5020 % / 88.3427 %
||T1||/||T2|| : 0.2331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.142811 |
| 2 3 | 2 1 | 41 | | -0.057418 |
| 3 2 | 1 1 | 25 | | 0.142811 |
| 3 2 | 2 1 | 26 | | 0.057418 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.537828 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.395368 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.312025 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.395368 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.312025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9187
Printed all single excitations greater than 0.045411
Printed all double excitations greater than 0.194776
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= 0.296596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247442 6.733240
2 0.300236 8.169841
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= 0.300236
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247328 6.730149
2 0.300107 8.166319
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= 0.300107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247332 6.730259
2 0.300111 8.166443
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.995604111705788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2889 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6446 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.033165 |
| 2 3 | 5 1 | 44 | | 0.011023 |
| 3 2 | 1 1 | 25 | | -0.033165 |
| 3 2 | 5 1 | 29 | | 0.011023 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483635 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485212 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483635 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.010750
Printed all double excitations greater than 0.199711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9164 %
Double Excitation Contribution (+/-): 0.1923 % / 98.8913 %
||T1||/||T2|| : 0.0962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.062749 |
| 3 2 | 1 1 | 25 | | -0.062749 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.469192 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.492842 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.469192 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.492842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.019146
Printed all double excitations greater than 0.199081
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248946 6.774155
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248897 6.772831
Converged root to diff. 0.000049 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.046818394248874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2890 %
Double Excitation Contribution (+/-): 0.0665 % / 99.6444 %
||T1||/||T2|| : 0.0538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.033169 |
| 2 3 | 5 1 | 44 | | 0.011032 |
| 3 2 | 1 1 | 25 | | -0.033169 |
| 3 2 | 5 1 | 29 | | 0.011032 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483671 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.485150 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483671 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.485150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.010753
Printed all double excitations greater than 0.199711
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.546446
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1655026762 4.5035569096
2 0.2289080249 6.2289042129
3 0.4800961002 13.0640794399
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.130212698325991
@@ 5 2 -109.066807349665282
@@ 5 3 -108.815619274329606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9745 %
Double Excitation Contribution : 4.0255 %
||T1||/||T2|| : 4.8828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688775 |
| 7 3 | 1 1 | 101 | | -0.688775 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.047038 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067470 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.047038 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195933
Printed all double excitations greater than 0.040127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4625 %
Double Excitation Contribution : 3.5375 %
||T1||/||T2|| : 5.2219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.305437 |
| 5 1 | 2 3 | 58 | | 0.251218 |
| 6 2 | 1 1 | 85 | | 0.628911 |
| 7 3 | 1 1 | 101 | | 0.628911 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059910 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196431
Printed all double excitations greater than 0.037617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5085 %
Double Excitation Contribution : 7.4915 %
||T1||/||T2|| : 3.5140
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.885616 |
| 6 2 | 1 1 | 85 | | 0.192454 |
| 7 3 | 1 1 | 101 | | 0.192454 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.081229 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077871 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077871 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066031 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.192363
Printed all double excitations greater than 0.054741
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= 0.480096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168659 4.589440
2 0.238197 6.481682
3 0.483336 13.152248
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= 0.483336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168514 4.585511
2 0.237778 6.470258
3 0.483184 13.148107
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= 0.483184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168521 4.585690
2 0.237795 6.470743
3 0.483190 13.148282
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.812524895741518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9430 %
Double Excitation Contribution : 4.0570 %
||T1||/||T2|| : 4.8630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.688558 |
| 7 3 | 1 1 | 101 | | -0.688558 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046850 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.067234 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046850 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.067234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4061 %
Double Excitation Contribution : 3.5939 %
||T1||/||T2|| : 5.1793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.321453 |
| 5 1 | 2 3 | 58 | | 0.258519 |
| 6 2 | 1 1 | 85 | | 0.623144 |
| 7 3 | 1 1 | 101 | | 0.623144 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059729 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5513 %
Double Excitation Contribution : 7.4487 %
||T1||/||T2|| : 3.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.881890 |
| 6 2 | 1 1 | 85 | | 0.199682 |
| 7 3 | 1 1 | 101 | | 0.199682 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.080918 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.077822 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.077822 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.066017 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.066017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.192407
Printed all double excitations greater than 0.054585
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= 0.237795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177818 4.838677
2 0.262371 7.139474
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= 0.262371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177023 4.817042
2 0.260429 7.086639
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= 0.260429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177084 4.818697
2 0.260587 7.090922
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= 0.260587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177079 4.818563
2 0.260575 7.090617
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.035139976924143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8554 %
Double Excitation Contribution : 4.1446 %
||T1||/||T2|| : 4.8092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687946 |
| 7 3 | 1 1 | 101 | | -0.687946 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046244 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066483 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046244 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195812
Printed all double excitations greater than 0.040716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2324 %
Double Excitation Contribution : 3.7676 %
||T1||/||T2|| : 5.0539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | -0.366057 |
| 5 1 | 2 3 | 58 | | 0.277902 |
| 6 2 | 1 1 | 85 | | 0.605610 |
| 7 3 | 1 1 | 101 | | 0.605610 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058893 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038821
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179678 4.889274
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179604 4.887280
Converged root to diff. 0.000073 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.116111133087401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8293 %
Double Excitation Contribution : 4.1707 %
||T1||/||T2|| : 4.7934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.687757 |
| 7 3 | 1 1 | 101 | | -0.687757 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.046026 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.066220 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.046026 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.066220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040844
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.353679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0658199281 1.7910513534
2 0.1148637241 3.1256009293
3 0.3461684555 9.4197228443
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.229895446371998
@@ 5 2 -109.180851650376042
@@ 5 3 -108.949546919001932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3328 %
Double Excitation Contribution (+/-): 0.1618 % / 0.5055 %
||T1||/||T2|| : 12.2016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692955 |
| 7 3 | 1 1 | 101 | | 0.692955 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003838 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006133 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005498 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005082 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003838 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005082 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006133 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005498 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003301 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004613 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003884 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003301 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004613 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003884 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003489 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004802 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003596 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006974 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004802 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003706 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014620 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004024 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004482 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003400 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004777 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003596 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006974 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004802 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004802 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003706 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004482 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014620 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004024 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003400 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004777 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003489 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3103 %
Double Excitation Contribution (+/-): 0.1092 % / 0.5805 %
||T1||/||T2|| : 11.9995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.697024 |
| 7 3 | 1 1 | 101 | | 0.697024 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003714 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003512 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006138 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005123 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004863 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004743 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003512 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004743 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006138 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005123 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004863 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003714 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004010 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008965 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010365 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006665 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003853 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003944 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004275 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009843 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006713 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003968 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004750 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004677 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009498 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003944 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004275 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003968 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004750 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004677 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005422 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008965 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004063 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010365 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003694 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006665 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003853 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009498 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004010 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009843 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006713 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003884 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011284 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004192 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006577 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003544 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004265 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003637 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004107 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014403 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003876 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005085 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004973 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003373 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004377 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004864 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011220 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003884 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011284 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004192 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006577 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003544 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004265 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003637 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004973 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005085 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003373 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004107 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014403 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003876 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004377 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004864 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011220 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007882 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005422 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007882 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004063 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003694 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5726 %
Double Excitation Contribution (+/-): 0.2236 % / 1.2038 %
||T1||/||T2|| : 8.3101
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.863772 |
| 5 1 | 2 3 | 58 | | -0.453723 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033806 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198567
Printed all double excitations greater than 0.023895
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= 0.346168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.065884 1.792794
2 0.115057 3.130856
3 0.346260 9.422205
Converged root to diff. -0.000091 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.949455702850059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3328 %
Double Excitation Contribution (+/-): 0.1618 % / 0.5055 %
||T1||/||T2|| : 12.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692952 |
| 7 3 | 1 1 | 101 | | 0.692952 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004135 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003343 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003839 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006132 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005499 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004907 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005083 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003839 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005083 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006132 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005499 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004907 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004135 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003343 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004546 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008634 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003316 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004215 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.003303 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004615 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003883 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004287 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003465 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010665 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003398 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003269 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003303 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004615 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003883 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004287 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003465 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003398 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003269 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003304 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003833 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003770 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003490 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008634 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006813 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003316 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004041 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004215 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010665 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004546 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007014 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005226 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003896 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011286 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005217 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004193 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006595 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011286 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006595 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004803 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003597 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004441 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003457 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003519 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003325 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006975 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004158 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003902 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004803 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003707 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014622 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004025 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004483 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005560 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005383 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004242 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003399 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004778 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011413 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006955 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003535 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003809 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003779 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011413 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006939 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003543 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003896 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011286 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006595 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011286 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005217 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006595 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003597 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004441 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003457 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003519 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003325 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006975 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004803 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004158 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003902 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004803 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003707 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011413 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006939 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005383 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004483 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005560 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004242 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006955 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003535 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003809 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003779 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014622 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004025 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003399 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004778 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011413 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003543 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003490 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006813 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004041 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007014 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005226 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003304 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003833 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003267
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3101 %
Double Excitation Contribution (+/-): 0.1091 % / 0.5807 %
||T1||/||T2|| : 11.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.697016 |
| 7 3 | 1 1 | 101 | | 0.697016 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003715 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003516 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006141 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005126 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004865 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004746 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003516 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004746 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006141 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005126 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004865 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003715 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004007 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008992 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010387 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.006682 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.003861 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003937 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004270 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009841 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006712 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003825 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004368 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003521 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004748 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004675 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009492 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003497 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003937 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004270 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003825 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003497 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004368 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004748 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004675 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005417 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008992 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004062 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010387 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003690 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.006682 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.003861 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009492 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004007 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009841 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006712 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003521 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003885 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011283 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005179 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004193 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006578 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003622 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003543 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003664 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006473 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004264 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003636 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004134 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003596 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.004096 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014398 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003875 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005087 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.004976 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003375 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004147 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003510 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004369 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004860 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003441 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011219 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006835 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003523 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003668 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003885 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011283 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005179 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004193 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006578 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003622 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003543 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003664 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006473 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004264 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003636 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004134 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003596 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003523 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004976 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004147 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005087 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003375 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003510 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003441 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006835 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.004096 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014398 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003875 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004369 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004860 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011219 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003668 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005494 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005761 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003610 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007878 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005718 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005166 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006311 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004061 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005494 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005761 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003610 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005417 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007878 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.004062 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003690 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005718 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005166 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006311 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199309
Printed all double excitations greater than 0.003322
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5731 %
Double Excitation Contribution (+/-): 0.2234 % / 1.2034 %
||T1||/||T2|| : 8.3117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 3 | 57 | | 0.863753 |
| 5 1 | 2 3 | 58 | | -0.453755 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.033801 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.033801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.023890
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= 0.115057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067827 1.845657
2 0.120194 3.270652
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= 0.120194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067793 1.844740
2 0.120099 3.268067
Converged root to diff. 0.000095 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.175616135020121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3384 %
Double Excitation Contribution (+/-): 0.1609 % / 0.5007 %
||T1||/||T2|| : 12.2533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692663 |
| 7 3 | 1 1 | 101 | | 0.692663 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004176 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003376 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003882 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006170 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005528 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004931 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005102 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003882 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005102 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006170 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005528 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004931 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004176 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003376 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004481 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008487 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003270 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004144 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004452 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003355 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010540 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003357 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004452 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003865 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003355 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003357 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003281 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003787 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003737 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003606 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008487 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006891 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003270 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004112 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004144 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010540 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004481 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006908 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005165 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011233 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005199 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004186 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006585 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011233 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006585 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004788 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004409 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003413 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003507 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003333 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006967 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004120 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003844 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004788 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014437 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003987 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005555 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004700 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011367 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006929 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006924 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003523 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003804 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003773 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011367 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006929 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003839 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003540 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011233 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006585 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011233 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005199 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004186 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006585 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004409 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003413 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003507 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003333 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006967 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004788 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004120 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003844 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004788 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011367 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006929 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005555 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006924 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003523 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003804 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003773 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006929 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014437 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003987 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004700 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011367 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003839 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003540 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003606 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006891 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004112 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006908 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005165 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003281 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003787 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.003254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3076 %
Double Excitation Contribution (+/-): 0.1072 % / 0.5852 %
||T1||/||T2|| : 11.9760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | -0.696760 |
| 7 3 | 1 1 | 101 | | 0.696760 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.003606 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006207 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005176 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004915 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.004798 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003606 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004798 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006207 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005176 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004915 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003933 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009769 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.010943 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007135 |
| 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | -0.004016 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.003664 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004073 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009830 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006695 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003798 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004374 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | 0.003512 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.003967 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.004720 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004648 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009362 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003461 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.003664 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004073 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003798 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003967 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003461 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004374 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.004720 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004648 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005149 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.009769 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.003958 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.010943 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003567 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007135 |
| 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | 0.004016 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009362 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003933 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009830 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006695 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | -0.003512 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | 0.003888 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011238 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005174 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004194 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006573 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003613 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003498 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003662 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006474 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004256 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003608 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.004113 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003603 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.003753 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.014313 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003861 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005112 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.005022 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003405 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.004162 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003525 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004085 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004801 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003437 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011171 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006827 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003522 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003671 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003505 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003888 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011238 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005174 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004194 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006573 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003613 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003498 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003662 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006474 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004256 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003608 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004113 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003603 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003522 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005022 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.004162 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005112 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003405 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003525 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003437 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006827 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.003753 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014313 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003861 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004085 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004801 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011171 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003671 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003505 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005479 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005746 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003608 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.007806 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005710 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005148 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006292 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.004056 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005479 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005746 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003608 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005149 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.007806 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.003958 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003567 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005710 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005148 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006292 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.004056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003328
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068164 1.854837
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.068164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.068162 1.854774
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.227553684468489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3393 %
Double Excitation Contribution (+/-): 0.1608 % / 0.4999 %
||T1||/||T2|| : 12.2621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.692612 |
| 7 3 | 1 1 | 101 | | 0.692612 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004186 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003383 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003891 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006179 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.005534 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004936 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005107 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003891 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.005107 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006179 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005534 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004936 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004186 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003383 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004469 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008463 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003262 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004130 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004426 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003858 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004288 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003337 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010519 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003352 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004426 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003858 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.004288 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003337 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003352 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003276 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003778 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003731 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003625 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008463 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.006903 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003262 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004125 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004130 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010519 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004469 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006887 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005152 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003895 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011222 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005195 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.004185 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006584 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011222 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006584 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004784 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003603 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004403 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003406 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003505 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003334 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006966 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004114 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003834 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004784 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003702 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014407 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003980 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004480 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005552 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005386 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004241 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.004685 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011357 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006927 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006919 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003521 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003803 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | -0.003772 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011357 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006927 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003840 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003539 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003895 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011222 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006584 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011222 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.005195 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004185 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006584 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003603 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004403 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003406 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003505 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003334 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006966 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004784 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004114 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003834 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004784 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003702 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011357 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006927 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005386 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004480 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005552 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004241 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006919 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003521 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003803 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003772 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006927 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014407 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003980 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004685 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003840 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003539 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003625 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.006903 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004125 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006887 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005152 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003276 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003778 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.003251
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.612413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808423106 4.9209695960
2 0.3731723343 10.1545357661
3 0.5459910062 14.8571710443
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.114873063885511
@@ 6 2 -108.922543040182717
@@ 6 3 -108.749724368337112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1178 %
Double Excitation Contribution : 5.8822 %
||T1||/||T2|| : 4.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961874 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.071670 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123164 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2873 %
Double Excitation Contribution : 4.7127 %
||T1||/||T2|| : 4.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.892086 |
| 5 2 | 2 1 | 50 | | -0.363197 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.084595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5065 %
Double Excitation Contribution : 65.4935 %
||T1||/||T2|| : 0.7259
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 | | -0.549891 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.234157 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597738 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.117484
Printed all double excitations greater than 0.161856
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= 0.545991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182823 4.974856
2 0.375552 10.219303
3 0.549488 14.952327
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= 0.549488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182725 4.972197
2 0.375434 10.216088
3 0.549312 14.947552
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= 0.549312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182730 4.972325
2 0.375440 10.216243
3 0.549322 14.947819
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.746393108394685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0901 %
Double Excitation Contribution : 5.9099 %
||T1||/||T2|| : 3.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961633 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.072240 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123975 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3117 %
Double Excitation Contribution : 4.6883 %
||T1||/||T2|| : 4.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.891447 |
| 5 2 | 2 1 | 50 | | -0.364771 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.083643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1683 %
Double Excitation Contribution : 64.8317 %
||T1||/||T2|| : 0.7365
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 | | -0.555002 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.230775 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.593857 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.405072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.118606
Printed all double excitations greater than 0.161036
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= 0.375440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187026 5.089245
2 0.380682 10.358881
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= 0.380682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186913 5.086157
2 0.380543 10.355089
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= 0.380543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186916 5.086235
2 0.380546 10.355186
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.915169268292473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0446 %
Double Excitation Contribution : 5.9554 %
||T1||/||T2|| : 3.9739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.961179 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073247 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.125471 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193953
Printed all double excitations greater than 0.048807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3659 %
Double Excitation Contribution : 4.6341 %
||T1||/||T2|| : 4.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.890050 |
| 5 2 | 2 1 | 50 | | -0.368221 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.081523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043054
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190652 5.187898
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190591 5.186242
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.105124486951752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0277 %
Double Excitation Contribution : 5.9723 %
||T1||/||T2|| : 3.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.960893 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073817 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126372 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.054710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048876
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.610157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413653189 3.8467460073
2 0.3337423195 9.0815904829
3 0.5361533988 14.5894761306
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.154350055588509
@@ 6 2 -108.961973055019783
@@ 6 3 -108.759561975701914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6610 %
Double Excitation Contribution (+/-): 0.2311 % / 1.1079 %
||T1||/||T2|| : 8.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981816 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044507 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9241 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9312 %
||T1||/||T2|| : 9.5889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.887305 |
| 5 2 | 2 1 | 50 | | -0.408403 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.031208 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8772 %
Double Excitation Contribution (+/-): 11.9560 % / 70.1668 %
||T1||/||T2|| : 0.4666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.144656 |
| 5 2 | 2 1 | 50 | | -0.089044 |
| 6 1 | 1 2 | 17 | | -0.365898 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.556340 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.320890 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.084563
Printed all double excitations greater than 0.181243
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= 0.536153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143400 3.902117
2 0.336002 9.143090
3 0.540548 14.709069
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= 0.540548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143292 3.899186
2 0.335884 9.139866
3 0.540301 14.702349
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= 0.540301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143299 3.899351
2 0.335891 9.140048
3 0.540315 14.702711
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.755400686297108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.2296 % / 1.1117 %
||T1||/||T2|| : 8.5764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981661 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.044731 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9309 %
Double Excitation Contribution (+/-): 0.1439 % / 0.9252 %
||T1||/||T2|| : 9.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.886395 |
| 5 2 | 2 1 | 50 | | -0.410142 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030850 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4878 %
Double Excitation Contribution (+/-): 11.4746 % / 69.0376 %
||T1||/||T2|| : 0.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 2 | 100 | | -0.146141 |
| 5 2 | 2 1 | 50 | | -0.094755 |
| 6 1 | 1 2 | 17 | | -0.384983 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.546350 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.314298 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.560934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.088290
Printed all double excitations greater than 0.179457
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= 0.335891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147817 4.022316
2 0.341004 9.279201
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= 0.341004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147727 4.019846
2 0.340901 9.276379
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= 0.340901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147728 4.019897
2 0.340903 9.276437
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.954812582926593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6570 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1174 %
||T1||/||T2|| : 8.5709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981328 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045124 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023615 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.024353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9461 %
Double Excitation Contribution (+/-): 0.1421 % / 0.9118 %
||T1||/||T2|| : 9.6896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 49 | | 0.884319 |
| 5 2 | 2 1 | 50 | | -0.414047 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030042 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.021382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020532
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150990 4.108638
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150945 4.107412
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.144770755657134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6597 %
Double Excitation Contribution (+/-): 0.2222 % / 1.1181 %
||T1||/||T2|| : 8.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 3 | 33 | | 0.981108 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.045269 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023659 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023154
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 54236
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.612413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808423106 4.9209695960
2 0.3731723343 10.1545357661
3 0.5459910062 14.8571710443
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.114873063885511
@@ 7 2 -108.922543040182688
@@ 7 3 -108.749724368337112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1178 %
Double Excitation Contribution : 5.8822 %
||T1||/||T2|| : 4.0001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961874 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059446 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058474 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123164 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.071670 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2873 %
Double Excitation Contribution : 4.7127 %
||T1||/||T2|| : 4.4966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.892086 |
| 5 3 | 2 1 | 58 | | -0.363197 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.046000 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.084595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195230
Printed all double excitations greater than 0.043418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5065 %
Double Excitation Contribution : 65.4935 %
||T1||/||T2|| : 0.7259
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 | | -0.549891 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597738 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.234157 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.117484
Printed all double excitations greater than 0.161856
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= 0.545991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182823 4.974856
2 0.375552 10.219303
3 0.549488 14.952327
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= 0.549488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182725 4.972197
2 0.375434 10.216088
3 0.549312 14.947552
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= 0.549312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182730 4.972325
2 0.375440 10.216243
3 0.549322 14.947819
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.746393108394670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0901 %
Double Excitation Contribution : 5.9099 %
||T1||/||T2|| : 3.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961633 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.059273 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058344 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123975 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.072240 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3117 %
Double Excitation Contribution : 4.6883 %
||T1||/||T2|| : 4.5089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.891447 |
| 5 3 | 2 1 | 58 | | -0.364771 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045761 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.083643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195255
Printed all double excitations greater than 0.043305
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1683 %
Double Excitation Contribution : 64.8317 %
||T1||/||T2|| : 0.7365
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 | | -0.555002 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.593857 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.230775 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.405072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.118606
Printed all double excitations greater than 0.161036
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= 0.375440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187026 5.089245
2 0.380682 10.358881
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= 0.380682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186913 5.086157
2 0.380543 10.355089
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= 0.380543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186916 5.086235
2 0.380546 10.355186
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.915169268292445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0446 %
Double Excitation Contribution : 5.9554 %
||T1||/||T2|| : 3.9739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.961179 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058826 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.058017 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.125471 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073247 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.193953
Printed all double excitations greater than 0.048807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3659 %
Double Excitation Contribution : 4.6341 %
||T1||/||T2|| : 4.5364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.890050 |
| 5 3 | 2 1 | 58 | | -0.368221 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.045203 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.081523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043054
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190652 5.187898
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190591 5.186242
Converged root to diff. 0.000061 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.105124486951752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0277 %
Double Excitation Contribution : 5.9723 %
||T1||/||T2|| : 3.9679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.960893 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.058340 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | -0.057666 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126372 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073817 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.054710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048876
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 108358
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.610157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1413653189 3.8467460073
2 0.3337423195 9.0815904829
3 0.5361533988 14.5894761306
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.154350055588509
@@ 7 2 -108.961973055019754
@@ 7 3 -108.759561975701914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6610 %
Double Excitation Contribution (+/-): 0.2311 % / 1.1079 %
||T1||/||T2|| : 8.5838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981816 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025384 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023370 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198656
Printed all double excitations greater than 0.023143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9241 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9312 %
||T1||/||T2|| : 9.5889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.887305 |
| 5 3 | 2 1 | 58 | | -0.408403 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021647 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.031208 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.8772 %
Double Excitation Contribution (+/-): 11.9560 % / 70.1668 %
||T1||/||T2|| : 0.4666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.144656 |
| 5 3 | 2 1 | 58 | | -0.089044 |
| 7 1 | 1 2 | 17 | | -0.365898 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.556340 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.320890 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.084563
Printed all double excitations greater than 0.181243
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= 0.536153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143400 3.902117
2 0.336002 9.143090
3 0.540548 14.709069
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= 0.540548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143292 3.899186
2 0.335884 9.139866
3 0.540301 14.702349
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= 0.540301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143299 3.899351
2 0.335891 9.140048
3 0.540315 14.702711
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.755400686297108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6587 %
Double Excitation Contribution (+/-): 0.2296 % / 1.1117 %
||T1||/||T2|| : 8.5764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981661 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025363 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023463 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.044731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198654
Printed all double excitations greater than 0.023163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9309 %
Double Excitation Contribution (+/-): 0.1439 % / 0.9252 %
||T1||/||T2|| : 9.6194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.886395 |
| 5 3 | 2 1 | 58 | | -0.410142 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021488 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030850 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198928
Printed all double excitations greater than 0.020680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4878 %
Double Excitation Contribution (+/-): 11.4746 % / 69.0376 %
||T1||/||T2|| : 0.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 2 | 100 | | -0.146141 |
| 5 3 | 2 1 | 58 | | -0.094755 |
| 7 1 | 1 2 | 17 | | -0.384983 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.546350 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.314298 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.560934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.088290
Printed all double excitations greater than 0.179457
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= 0.335891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147817 4.022316
2 0.341004 9.279201
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= 0.341004
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147727 4.019846
2 0.340901 9.276379
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= 0.340901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147728 4.019897
2 0.340903 9.276437
Converged root to diff. -0.000002 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.954812582926550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6570 %
Double Excitation Contribution (+/-): 0.2256 % / 1.1174 %
||T1||/||T2|| : 8.5709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981328 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025297 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023615 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.024353 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.198652
Printed all double excitations greater than 0.023178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9461 %
Double Excitation Contribution (+/-): 0.1421 % / 0.9118 %
||T1||/||T2|| : 9.6896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 57 | | 0.884319 |
| 5 3 | 2 1 | 58 | | -0.414047 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.021112 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030042 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.021382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020532
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150990 4.108638
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150945 4.107412
Converged root to diff. 0.000045 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.144770755657149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6597 %
Double Excitation Contribution (+/-): 0.2222 % / 1.1181 %
||T1||/||T2|| : 8.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 3 | 33 | | 0.981108 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.025227 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023659 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025099 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.045269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023154
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.706775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347158179 3.6658038813
2 0.1561325902 4.2485839002
3 0.6665087522 18.1366257353
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.160999556567390
@@ 8 2 -109.139582784294120
@@ 8 3 -108.629206622320297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4957 %
Double Excitation Contribution : 2.5043 %
||T1||/||T2|| : 6.2395
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693507 |
| 7 2 | 1 1 | 25 | | -0.693507 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007932 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007932 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006402 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009694 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008738 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008078 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006402 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009694 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008738 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008078 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011015 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007273 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009634 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007251 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011278 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006944 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.020522 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010031 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010075 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010989 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016074 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016168 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011115 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010989 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008090 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011278 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006944 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016074 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016168 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011115 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010989 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.020522 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010031 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010075 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010989 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008090 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009634 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007251 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011015 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007273 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007670 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021749 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012796 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021749 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012796 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006646 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007547 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012669 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008503 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008503 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008005 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008005 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006807 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006807 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022356 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022356 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013682 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013682 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007086 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007282 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007670 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021749 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012796 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021749 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012796 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008503 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006646 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007547 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012669 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008503 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022356 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006807 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008005 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008005 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006807 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013682 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013682 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022356 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007086 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007282 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011278 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006944 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010989 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013427 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008775 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014807 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007692 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012389 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010300 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008090 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006473 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007044 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012137 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010989 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007563 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006578 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011278 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006944 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012137 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010989 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012389 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010300 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010989 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008090 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006473 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007044 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014807 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007563 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013427 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008775 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007692 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197480
Printed all double excitations greater than 0.006330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0728 %
Double Excitation Contribution : 3.9272 %
||T1||/||T2|| : 4.9461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689435 |
| 7 2 | 1 1 | 25 | | 0.689435 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047523 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.068104 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047523 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.068104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.196034
Printed all double excitations greater than 0.039634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5579 %
Double Excitation Contribution : 21.4421 %
||T1||/||T2|| : 1.9141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.619808 |
| 7 2 | 2 1 | 26 | | 0.619817 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125119 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118877 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118878 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125117 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099408 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099409 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.174533 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.108701 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.108700 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.174531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.177266
Printed all double excitations greater than 0.092611
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= 0.666509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137507 3.741758
2 0.158764 4.320198
3 0.667991 18.176967
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= 0.667991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.137410 3.739119
2 0.158673 4.317711
3 0.667942 18.175626
Converged root to diff. 0.000049 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.627773384500244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4717 %
Double Excitation Contribution : 2.5283 %
||T1||/||T2|| : 6.2090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.693335 |
| 7 2 | 1 1 | 25 | | -0.693335 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.007994 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.007994 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006423 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009754 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008784 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008131 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006423 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009754 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008784 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008131 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011096 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007303 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009689 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007277 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011283 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006946 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.021154 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.010484 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.010409 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010969 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.016581 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.016571 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011412 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010969 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012330 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008091 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011283 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006946 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.016581 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.016571 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011412 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010969 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.021154 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.010484 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.010409 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010969 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012330 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008091 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009689 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007277 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011096 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007303 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007675 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021755 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012802 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021755 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012802 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006648 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007513 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012680 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008512 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008512 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008046 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008046 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006845 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006845 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022360 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022360 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013688 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013688 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007096 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007287 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007675 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021755 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012802 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021755 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012802 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008512 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006648 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007513 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012680 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008512 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022360 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006845 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008046 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008046 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006845 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013688 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013688 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022360 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007096 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007287 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011283 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006946 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.006469 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010969 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013443 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008770 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014850 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007699 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008796 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.012116 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010119 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012330 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008091 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | 0.006450 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007025 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.012556 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010969 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007557 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006589 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011283 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006946 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.012556 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010969 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.012116 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010119 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012330 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.006469 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010969 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008091 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.006450 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007025 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014850 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008796 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007557 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013443 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008770 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007699 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197455
Printed all double excitations greater than 0.006360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0466 %
Double Excitation Contribution : 3.9534 %
||T1||/||T2|| : 4.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.689260 |
| 7 2 | 1 1 | 25 | | 0.689260 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.047396 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.067946 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.047396 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.067946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.196007
Printed all double excitations greater than 0.039766
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.7675 %
Double Excitation Contribution : 21.2325 %
||T1||/||T2|| : 1.9261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | 0.620553 |
| 7 2 | 2 1 | 26 | | 0.620558 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.125023 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.118528 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.118528 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.125023 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.097985 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.097986 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.173676 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107909 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107908 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.173675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.177502
Printed all double excitations greater than 0.092158
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= 0.158673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159797 4.348289
2 0.180214 4.903880
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= 0.180214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159152 4.330756
2 0.179584 4.886735
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= 0.179584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159171 4.331250
2 0.179602 4.887220
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.116113345525989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2593 %
Double Excitation Contribution : 2.7407 %
||T1||/||T2|| : 5.9571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.691839 |
| 7 2 | 1 1 | 25 | | -0.691839 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008492 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008492 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006641 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010266 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009189 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008563 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006641 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010266 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009189 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008563 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011728 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007536 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010068 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007458 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011289 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025999 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013821 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012955 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010832 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020343 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019514 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013642 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010832 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012326 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008081 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011289 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020343 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019514 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013642 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010832 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025999 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013821 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012955 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010832 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012326 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008081 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010068 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007458 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011728 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007536 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007713 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021746 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021746 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.006629 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007225 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012745 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008545 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008545 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008308 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008308 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007104 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007104 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022340 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022340 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007135 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007325 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007713 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021746 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021746 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008545 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.006629 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007225 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012745 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008545 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022340 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007104 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008308 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008308 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007104 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022340 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007135 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007325 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011289 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010077 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.009966 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010832 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013440 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008699 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015100 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007748 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008777 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009877 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008591 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012326 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008081 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006839 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015660 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006627 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010832 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007494 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.006626 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011289 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015660 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006627 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010832 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009877 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008591 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012326 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010077 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.009966 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010832 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008081 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006839 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015100 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008777 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007494 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013440 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008699 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007748 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.006626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.197240
Printed all double excitations greater than 0.006622
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8296 %
Double Excitation Contribution : 4.1704 %
||T1||/||T2|| : 4.7936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.687760 |
| 7 2 | 1 1 | 25 | | 0.687760 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.046039 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.066231 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.046039 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.066231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040843
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159782 4.347900
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159765 4.347431
Converged root to diff. 0.000017 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.135950208999091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2535 %
Double Excitation Contribution : 2.7465 %
||T1||/||T2|| : 5.9506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.691798 |
| 7 2 | 1 1 | 25 | | -0.691798 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | 0.008508 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | -0.008508 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006646 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010281 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009201 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008574 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006646 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010281 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009201 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008574 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011737 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007541 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.010073 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007461 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011288 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006951 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.026110 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.013911 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.013024 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010828 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.020433 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.019593 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013702 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010828 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012325 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.008080 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011288 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006951 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.020433 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.019593 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013702 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010828 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.026110 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | -0.013911 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.013024 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010828 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012325 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.008080 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.010073 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007461 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011737 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007541 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.007714 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021743 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012835 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021743 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012835 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007221 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.012746 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008546 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008546 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.008312 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.008312 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.007109 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.007109 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022338 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022338 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.013718 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013718 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007138 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007324 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.007714 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021743 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012835 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021743 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012835 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008546 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007221 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.012746 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008546 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022338 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.007109 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.008312 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.008312 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.007109 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013718 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.013718 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022338 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007138 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007324 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011288 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006951 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.010210 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.010063 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010828 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013434 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008696 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015099 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | -0.007749 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008775 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.009819 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.008549 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012325 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008080 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006834 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.015746 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.006701 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010828 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.007492 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011288 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006951 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.015746 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.006701 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010828 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.009819 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.008549 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012325 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.010210 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.010063 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010828 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008080 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006834 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015099 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008775 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.007492 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013434 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008696 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | 0.007749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.197234
Printed all double excitations greater than 0.006629
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.707466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1022315301 2.7818614445
2 0.1315209816 3.5788679622
3 0.6147578866 16.7284130492
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.193483844395715
@@ 8 2 -109.164194392907973
@@ 8 3 -108.680957487883958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3191 %
Double Excitation Contribution (+/-): 0.1139 % / 0.5670 %
||T1||/||T2|| : 12.0774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697621 |
| 7 2 | 1 1 | 25 | | 0.697621 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004595 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004595 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003618 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005972 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004994 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004736 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003618 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005972 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004994 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004736 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005667 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003877 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004505 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004381 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012096 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.006856 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006316 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006073 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012096 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004308 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.006856 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003964 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006316 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004505 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004381 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005667 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003877 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003872 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011347 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006577 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005177 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004182 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003637 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006455 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004161 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004258 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003672 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003565 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004949 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014500 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003883 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005012 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004839 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004086 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003455 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003519 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.005040 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004957 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005193 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003441 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011288 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006842 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003655 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003496 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003872 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005177 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004182 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011347 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006577 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004161 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003637 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006455 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004258 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003672 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003565 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011288 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004839 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005012 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003455 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004086 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003441 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003519 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006842 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004949 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014500 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003883 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.005040 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004957 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005193 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003655 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003496 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005512 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005776 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005743 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003963 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007229 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003958 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004319 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004626 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004738 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006334 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004066 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003306 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003570 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005654 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003422 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003406 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005512 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005776 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005654 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003422 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004626 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004738 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006334 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006073 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004308 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003964 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005743 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004066 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003306 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003570 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007229 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004319 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003963 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003958 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8331 %
Double Excitation Contribution (+/-): 0.1323 % / 1.0346 %
||T1||/||T2|| : 9.2030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.697684 |
| 7 2 | 1 1 | 25 | | 0.697684 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.025171 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034768 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.025171 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021605
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6719 %
Double Excitation Contribution (+/-): 0.7825 % / 96.5456 %
||T1||/||T2|| : 0.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.043985 |
| 6 3 | 2 1 | 42 | | -0.049941 |
| 7 2 | 2 1 | 26 | | -0.049941 |
| 8 1 | 1 3 | 17 | | -0.128484 |
| 8 1 | 2 3 | 18 | | 0.045837 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673495 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.032692
Printed all double excitations greater than 0.197310
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= 0.614758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106369 2.894445
2 0.135933 3.698921
3 0.619716 16.863339
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= 0.619716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106172 2.889081
2 0.135720 3.693128
3 0.619463 16.856438
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= 0.619463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106182 2.889353
2 0.135731 3.693415
3 0.619475 16.856781
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.676240061705613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3162 %
Double Excitation Contribution (+/-): 0.1124 % / 0.5714 %
||T1||/||T2|| : 12.0520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.697439 |
| 7 2 | 1 1 | 25 | | 0.697439 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003351 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004642 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003351 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004642 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003646 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006023 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005033 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004776 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003646 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006023 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005033 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004776 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005688 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003886 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004846 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004642 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003476 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012370 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007080 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006480 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005871 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012370 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004230 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007080 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003885 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006480 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004846 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004642 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003476 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005688 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003886 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003876 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011332 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006578 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005179 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004186 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003629 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003609 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003664 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006462 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004154 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004263 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003666 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003575 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.004688 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014480 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003884 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005034 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004882 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004109 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003317 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003475 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003521 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004837 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004931 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005187 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003442 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011272 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006841 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003660 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003500 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003876 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005179 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004186 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011332 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006578 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004154 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003629 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003609 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003664 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006462 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004263 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003666 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003575 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011272 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004882 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005034 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003317 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003475 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004109 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003442 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003521 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006841 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.004688 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014480 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003884 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004837 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004931 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005187 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003660 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003500 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005509 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005774 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003610 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005734 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003958 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007215 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003962 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004302 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004415 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004597 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006330 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004065 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003549 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005272 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.003689 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003857 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003402 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005509 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005774 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003610 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005272 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.003689 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004415 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004597 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006330 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005871 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004230 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003885 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005734 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004065 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003549 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007215 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004302 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003857 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003958 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003962 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.199315
Printed all double excitations greater than 0.003308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8340 %
Double Excitation Contribution (+/-): 0.1309 % / 1.0351 %
||T1||/||T2|| : 9.2067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.697526 |
| 7 2 | 1 1 | 25 | | 0.697526 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024869 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.034524 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024869 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.034524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7780 %
Double Excitation Contribution (+/-): 0.7769 % / 96.4451 %
||T1||/||T2|| : 0.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 2 | 65 | | 0.045082 |
| 6 3 | 2 1 | 42 | | -0.052377 |
| 7 2 | 2 1 | 26 | | -0.052377 |
| 8 1 | 1 3 | 17 | | -0.130143 |
| 8 1 | 2 3 | 18 | | 0.046040 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.672877 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.672877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.033335
Printed all double excitations greater than 0.197202
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= 0.135731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119797 3.259829
2 0.150646 4.099283
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= 0.150646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119503 3.251844
2 0.150313 4.090236
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= 0.150313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.119509 3.252018
2 0.150320 4.090426
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.145394981779376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3079 %
Double Excitation Contribution (+/-): 0.1074 % / 0.5846 %
||T1||/||T2|| : 11.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696793 |
| 7 2 | 1 1 | 25 | | 0.696793 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003594 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004789 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003594 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004789 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003754 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006198 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005167 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004908 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003754 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006198 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005167 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004908 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005724 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005897 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005447 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004043 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013159 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007747 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006975 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005177 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013159 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003969 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007747 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003585 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006975 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005897 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005447 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004043 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005724 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011244 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006574 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005175 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004194 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003615 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003503 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004115 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004259 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003613 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003602 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003795 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014329 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003865 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005108 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005015 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003401 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003525 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004119 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004811 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005150 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011178 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003506 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005175 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004194 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011244 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006574 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004115 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003615 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003503 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004259 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003613 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003602 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011178 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005015 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005108 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003401 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003525 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003795 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014329 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003865 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004119 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004811 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005150 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003506 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005481 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005748 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003609 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004335 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004030 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003909 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007117 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003968 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004226 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003694 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004096 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004057 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003466 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004039 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004511 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003802 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003364 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005481 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005748 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003609 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004039 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004511 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003694 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004096 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005177 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004335 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003969 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004030 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003585 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004057 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003466 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007117 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004226 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003802 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003909 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003968 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199307
Printed all double excitations greater than 0.003328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.0904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8434 %
Double Excitation Contribution (+/-): 0.1261 % / 1.0306 %
||T1||/||T2|| : 9.2443
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | -0.696980 |
| 7 2 | 1 1 | 25 | | 0.696980 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.023641 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.033470 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.023641 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.033470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021509
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.119509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120111 3.268389
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120100 3.268085
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.175615448376234
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3076 %
Double Excitation Contribution (+/-): 0.1073 % / 0.5851 %
||T1||/||T2|| : 11.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.696765 |
| 7 2 | 1 1 | 25 | | 0.696765 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003605 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004797 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003605 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004797 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003759 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006206 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.005175 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004914 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003759 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006206 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.005175 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004914 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005723 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003901 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005937 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005483 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004067 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013187 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007776 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006996 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005150 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013187 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.003960 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007776 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003569 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006996 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005937 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005483 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004067 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005723 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003901 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003888 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011239 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006573 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.005174 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | 0.004195 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003613 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003499 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003662 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006474 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004113 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004257 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003609 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003604 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003758 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014318 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003862 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005112 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005021 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004162 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | 0.003405 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | -0.003526 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003522 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004090 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | 0.004804 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005148 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003437 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011173 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006828 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003670 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003505 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003888 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.005174 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | 0.004195 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011239 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006573 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004113 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003613 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003499 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003662 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006474 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004257 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003609 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003604 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011173 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005021 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005112 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | 0.003405 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | 0.003526 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004162 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003437 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003522 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006828 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003758 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014318 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003862 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004090 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | 0.004804 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005148 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003670 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003505 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005479 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005746 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | 0.003608 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004381 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004063 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005711 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003903 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007108 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003967 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004222 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003666 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004075 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004056 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003461 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003990 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004545 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003799 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003360 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005479 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005746 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | -0.003608 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003990 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004545 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003666 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004075 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005150 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004381 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.003960 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004063 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003569 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005711 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004056 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003461 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007108 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004222 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003799 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003903 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003967 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.003328
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6816630468
Total MP2 energy: -109.3307467876
Total CC2 energy: -109.3708741524
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5415402 | 14.73606 | 118854.328 | 92.34 |
| ^1Ag | 2 | 0.6362823 | 17.31412 | 139647.818 | 86.17 |
| ^1Ag | 3 | 0.6397440 | 17.40832 | 140407.584 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5204509 | 14.16219 | 114225.757 | 97.19 |
| ^3Ag | 2 | 0.5934110 | 16.14753 | 130238.653 | 96.26 |
| ^3Ag | 3 | 0.6328210 | 17.21993 | 138888.147 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 |
| ^1B3u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 |
| ^1B3u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 |
| ^3B3u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 |
| ^3B3u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4520761 | 12.30162 | 99219.224 | 81.11 |
| ^1B2u | 2 | 0.5721825 | 15.56988 | 125579.546 | 95.58 |
| ^1B2u | 3 | 0.6272072 | 17.06718 | 137656.073 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3886318 | 10.57521 | 85294.828 | 95.88 |
| ^3B2u | 2 | 0.5547573 | 15.09572 | 121755.163 | 98.63 |
| ^3B2u | 3 | 0.6185180 | 16.83073 | 135749.004 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6397437 | 17.40831 | 140407.500 | 87.40 |
| ^1B1g | 2 | 0.6467047 | 17.59773 | 141935.276 | 88.54 |
| ^1B1g | 3 | 0.9165596 | 24.94086 | 201161.589 | 20.64 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6385008 | 17.37449 | 140134.718 | 96.96 |
| ^3B1g | 2 | 0.6463041 | 17.58683 | 141847.344 | 96.39 |
| ^3B1g | 3 | 0.9178241 | 24.97526 | 201439.107 | 50.82 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2693215 | 7.32861 | 59109.227 | 96.91 |
| ^1B1u | 2 | 0.3639390 | 9.90328 | 79875.368 | 96.04 |
| ^1B1u | 3 | 0.5160275 | 14.04182 | 113254.939 | 93.32 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1548534 | 4.21378 | 33986.403 | 99.31 |
| ^3B1u | 2 | 0.2000239 | 5.44293 | 43900.163 | 99.27 |
| ^3B1u | 3 | 0.3921612 | 10.67125 | 86069.424 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 |
| ^1B2g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 |
| ^1B2g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 |
| ^3B2g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 |
| ^3B2g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2346932 | 6.38633 | 51509.207 | 93.75 |
| ^1B3g | 2 | 0.4674485 | 12.71992 | 102593.086 | 97.14 |
| ^1B3g | 3 | 0.6533521 | 17.77861 | 143394.209 | 93.59 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2002639 | 5.44946 | 43952.849 | 98.28 |
| ^3B3g | 2 | 0.4238748 | 11.53422 | 93029.760 | 99.22 |
| ^3B3g | 3 | 0.6456069 | 17.56786 | 141694.340 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2407832 | 6.55204 | 52845.800 | 97.42 |
| ^1Au | 2 | 0.2693215 | 7.32861 | 59109.243 | 96.91 |
| ^1Au | 3 | 0.7537698 | 20.51112 | 165433.341 | 93.63 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2000224 | 5.44289 | 43899.852 | 99.27 |
| ^3Au | 2 | 0.2381538 | 6.48049 | 52268.715 | 99.04 |
| ^3Au | 3 | 0.7504282 | 20.42019 | 164699.942 | 98.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8293339838
2 ^1Ag -108.7345918684
3 ^1Ag -108.7311301233
1 ^3Ag -108.8504233021
2 ^3Ag -108.7774631796
3 ^3Ag -108.7380531868
1 ^1B3u -108.9187980985
2 ^1B3u -108.7986916341
3 ^1B3u -108.7436669299
1 ^3B3u -108.9822423174
2 ^3B3u -108.8161168075
3 ^3B3u -108.7523561740
1 ^1B2u -108.9187980985
2 ^1B2u -108.7986916341
3 ^1B2u -108.7436669299
1 ^3B2u -108.9822423174
2 ^3B2u -108.8161168075
3 ^3B2u -108.7523561740
1 ^1B1g -108.7311305023
2 ^1B1g -108.7241694453
3 ^1B1g -108.4543145042
1 ^3B1g -108.7323733894
2 ^3B1g -108.7245700911
3 ^3B1g -108.4530500404
1 ^1B1u -109.1015526970
2 ^1B1u -109.0069351927
3 ^1B1u -108.8548466767
1 ^3B1u -109.2160207057
2 ^3B1u -109.1708502883
3 ^3B1u -108.9787129983
1 ^1B2g -109.1361809363
2 ^1B2g -108.9034256553
3 ^1B2g -108.7175220556
1 ^3B2g -109.1706102365
2 ^3B2g -108.9469993744
3 ^3B2g -108.7252672297
1 ^1B3g -109.1361809363
2 ^1B3g -108.9034256553
3 ^1B3g -108.7175220556
1 ^3B3g -109.1706102365
2 ^3B3g -108.9469993744
3 ^3B3g -108.7252672297
1 ^1Au -109.1300909681
2 ^1Au -109.1015526229
3 ^1Au -108.6171043820
1 ^3Au -109.1708517069
2 ^3Au -109.1327203637
3 ^3Au -108.6204459921
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.3708741524
Total CCSD energy: -109.2435167370
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3234661 | 8.80196 | 70992.612 | 1.36 |
| ^1Ag | 2 | 0.4567154 | 12.42786 | 100237.452 | 15.13 |
| ^1Ag | 3 | 0.4626759 | 12.59005 | 101545.624 | 0.38 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5112162 | 13.91090 | 112198.997 | 24.17 |
| ^3Ag | 2 | 0.5283418 | 14.37691 | 115957.620 | 98.29 |
| ^3Ag | 3 | 0.5691048 | 15.48613 | 124904.058 | 65.89 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 |
| ^1B3u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 |
| ^1B3u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 |
| ^3B3u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 |
| ^3B3u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3949391 | 10.74684 | 86679.105 | 39.03 |
| ^1B2u | 2 | 0.5029182 | 13.68510 | 110377.778 | 37.44 |
| ^1B2u | 3 | 0.5264991 | 14.32677 | 115553.200 | 48.10 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3713172 | 10.10405 | 81494.697 | 92.42 |
| ^3B2u | 2 | 0.3911157 | 10.64280 | 85839.974 | 5.94 |
| ^3B2u | 3 | 0.4541829 | 12.35894 | 99681.618 | 28.40 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3838306 | 10.44456 | 84241.071 | 0.03 |
| ^1B1g | 2 | 0.4567152 | 12.42785 | 100237.396 | 8.83 |
| ^1B1g | 3 | 0.4626757 | 12.59005 | 101545.580 | 0.19 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3221009 | 8.76481 | 70692.986 | 0.35 |
| ^3B1g | 2 | 0.3814343 | 10.37935 | 83715.148 | 1.47 |
| ^3B1g | 3 | 0.4789341 | 13.03246 | 105113.879 | 21.71 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1973677 | 5.37065 | 43317.200 | 95.28 |
| ^1B1u | 2 | 0.3274529 | 8.91045 | 71867.593 | 95.57 |
| ^1B1u | 3 | 0.5464461 | 14.86955 | 119931.053 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0611370 | 1.66362 | 13418.026 | 99.41 |
| ^3B1u | 2 | 0.1239897 | 3.37393 | 27212.584 | 99.30 |
| ^3B1u | 3 | 0.3536786 | 9.62408 | 77623.484 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 |
| ^1B2g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 |
| ^1B2g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 |
| ^3B2g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 |
| ^3B2g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1996494 | 5.43274 | 43817.970 | 94.58 |
| ^1B3g | 2 | 0.4004071 | 10.89563 | 87879.191 | 95.97 |
| ^1B3g | 3 | 0.6124129 | 16.66460 | 134409.087 | 82.64 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1565698 | 4.26048 | 34363.089 | 98.78 |
| ^3B3g | 2 | 0.3538703 | 9.62930 | 77665.558 | 99.07 |
| ^3B3g | 3 | 0.6101571 | 16.60322 | 133914.005 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1748084 | 4.75678 | 38366.010 | 96.73 |
| ^1Au | 2 | 0.1973679 | 5.37065 | 43317.255 | 95.28 |
| ^1Au | 3 | 0.7067754 | 19.23234 | 155119.259 | 87.03 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1239891 | 3.37392 | 27212.467 | 99.30 |
| ^3Au | 2 | 0.1622093 | 4.41394 | 35600.835 | 98.88 |
| ^3Au | 3 | 0.7074661 | 19.25113 | 155270.867 | 96.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9200505939
2 ^1Ag -108.7868012967
3 ^1Ag -108.7808408280
1 ^3Ag -108.7323004878
2 ^3Ag -108.7151749400
3 ^3Ag -108.6744119696
1 ^1B3u -108.8485776720
2 ^1B3u -108.7405985694
3 ^1B3u -108.7170176118
1 ^3B3u -108.8721995708
2 ^3B3u -108.8524010317
3 ^3B3u -108.7893338628
1 ^1B2u -108.8485776720
2 ^1B2u -108.7405985694
3 ^1B2u -108.7170176118
1 ^3B2u -108.8721995708
2 ^3B2u -108.8524010317
3 ^3B2u -108.7893338628
1 ^1B1g -108.8596861703
2 ^1B1g -108.7868015514
3 ^1B1g -108.7808410281
1 ^3B1g -108.9214157905
2 ^3B1g -108.8620824554
3 ^3B1g -108.7645826604
1 ^1B1u -109.0461490502
2 ^1B1u -108.9160638855
3 ^1B1u -108.6970706469
1 ^3B1u -109.1823797101
2 ^3B1u -109.1195270797
3 ^3B1u -108.8898381172
1 ^1B2g -109.0438673722
2 ^1B2g -108.8431096790
3 ^1B2g -108.6311038716
1 ^3B2g -109.0869469832
2 ^3B2g -108.8896464154
3 ^3B2g -108.6333596317
1 ^1B3g -109.0438673722
2 ^1B3g -108.8431096790
3 ^1B3g -108.6311038716
1 ^3B3g -109.0869469832
2 ^3B3g -108.8896464154
3 ^3B3g -108.6333596317
1 ^1Au -109.0687083320
2 ^1Au -109.0461487984
3 ^1Au -108.5367413833
1 ^3Au -109.1195276125
2 ^3Au -109.0813073952
3 ^3Au -108.5360506045
Total SCF energy: -108.6816630468
Total RSTAR energy: -109.2435167370
Total CC3 energy: -109.2957153745
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2463816 | 6.70438 | 54074.511 | 0.93 |
| ^1Ag | 2 | 0.3720186 | 10.12314 | 81648.642 | 0.58 |
| ^1Ag | 3 | 0.3831171 | 10.42515 | 84084.485 | 5.32 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.2488978 | 6.77285 | 54626.747 | 0.29 |
| ^3Ag | 2 | 0.4134504 | 11.25056 | 90741.862 | 3.39 |
| ^3Ag | 3 | 0.5074865 | 13.80941 | 111380.406 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 |
| ^1B3u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 |
| ^1B3u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 |
| ^3B3u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 |
| ^3B3u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3148655 | 8.56793 | 69104.988 | 13.43 |
| ^1B2u | 2 | 0.4139708 | 11.26472 | 90856.079 | 3.80 |
| ^1B2u | 3 | 0.4743882 | 12.90876 | 104116.172 | 64.72 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2925287 | 7.96011 | 64202.624 | 3.69 |
| ^3B2u | 2 | 0.3213093 | 8.74327 | 70519.241 | 40.86 |
| ^3B2u | 3 | 0.3839594 | 10.44807 | 84269.354 | 57.83 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3134613 | 8.52972 | 68796.800 | 0.03 |
| ^1B1g | 2 | 0.3720173 | 10.12311 | 81648.359 | 0.30 |
| ^1B1g | 3 | 0.3831127 | 10.42503 | 84083.509 | 2.93 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2488970 | 6.77283 | 54626.572 | 0.29 |
| ^3B1g | 2 | 0.3001113 | 8.16644 | 65866.808 | 0.92 |
| ^3B1g | 3 | 0.3952508 | 10.75532 | 86747.513 | 5.16 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1796042 | 4.88728 | 39418.574 | 95.83 |
| ^1B1u | 2 | 0.2605754 | 7.09062 | 57189.689 | 96.23 |
| ^1B1u | 3 | 0.4831905 | 13.14828 | 106048.051 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0681617 | 1.85477 | 14959.762 | 99.34 |
| ^3B1u | 2 | 0.1200992 | 3.26807 | 26358.736 | 99.31 |
| ^3B1u | 3 | 0.3462597 | 9.42220 | 75995.213 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 |
| ^1B2g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 |
| ^1B2g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 |
| ^3B2g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 |
| ^3B2g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1905909 | 5.18624 | 41829.864 | 94.03 |
| ^1B3g | 2 | 0.3805461 | 10.35519 | 83520.216 | 95.37 |
| ^1B3g | 3 | 0.5493223 | 14.94782 | 120562.301 | 35.17 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1509446 | 4.10741 | 33128.514 | 98.66 |
| ^3B3g | 2 | 0.3409028 | 9.27644 | 74819.514 | 98.95 |
| ^3B3g | 3 | 0.5403147 | 14.70271 | 118585.366 | 19.49 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1597652 | 4.34743 | 35064.400 | 97.25 |
| ^1Au | 2 | 0.1796020 | 4.88722 | 39418.089 | 95.83 |
| ^1Au | 3 | 0.6679420 | 18.17563 | 146596.321 | 78.77 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1200999 | 3.26809 | 26358.887 | 99.31 |
| ^3Au | 2 | 0.1503204 | 4.09043 | 32991.512 | 98.84 |
| ^3Au | 3 | 0.6194753 | 16.85678 | 135959.115 | 2.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0493337722
2 ^1Ag -108.9236967859
3 ^1Ag -108.9125982682
1 ^3Ag -109.0468176012
2 ^3Ag -108.8822650242
3 ^3Ag -108.7882288985
1 ^1B3u -108.9808498790
2 ^1B3u -108.8817446128
3 ^1B3u -108.8213271851
1 ^3B3u -109.0031866924
2 ^3B3u -108.9744060690
3 ^3B3u -108.9117559431
1 ^1B2u -108.9808498790
2 ^1B2u -108.8817446128
3 ^1B2u -108.8213271851
1 ^3B2u -109.0031866924
2 ^3B2u -108.9744060690
3 ^3B2u -108.9117559431
1 ^1B1g -108.9822540856
2 ^1B1g -108.9236980725
3 ^1B1g -108.9126027144
1 ^3B1g -109.0468183942
2 ^3B1g -108.9956041117
3 ^3B1g -108.9004646193
1 ^1B1u -109.1161111331
2 ^1B1u -109.0351399769
3 ^1B1u -108.8125248957
1 ^3B1u -109.2275536845
2 ^3B1u -109.1756161350
3 ^3B1u -108.9494557029
1 ^1B2g -109.1051244870
2 ^1B2g -108.9151692683
3 ^1B2g -108.7463931084
1 ^3B2g -109.1447707557
2 ^3B2g -108.9548125829
3 ^3B2g -108.7554006863
1 ^1B3g -109.1051244870
2 ^1B3g -108.9151692683
3 ^1B3g -108.7463931084
1 ^3B3g -109.1447707557
2 ^3B3g -108.9548125829
3 ^3B3g -108.7554006863
1 ^1Au -109.1359502090
2 ^1Au -109.1161133455
3 ^1Au -108.6277733845
1 ^3Au -109.1756154484
2 ^3Au -109.1453949818
3 ^3Au -108.6762400617
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 133267.070 33424.249
Date and time (Linux) : Sat Jan 25 18:42:26 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 hours 1 minute 10 seconds
Total wall time used in DALTON: 9 hours 17 minutes 5 seconds
Date and time (Linux) : Sat Jan 25 18:42:26 2020
Host name : nazare054.cluster
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