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BSE-PES/Data/diatomics/N2/QZ/n2_n2-25.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 09:22:22 2020
Host name : nazare021.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 2.500
*******************************************************************
*********** 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 1.25000000 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 1.2500000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000
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: 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.253938 0.000000 1.000000 0.000000
IC 12.253938 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 41242.17 MHz ( 1.375691 cm-1)
@ Nuclear repulsion energy : 19.600000000000 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 2.25 seconds
Total CPU time used in HERMIT: 2.43 seconds
Total wall time used in HERMIT: 0.61 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
-15.678883 -1.278400 -0.515244
Huckel EHT eigenvalues for symmetry : 2
-0.611212
Huckel EHT eigenvalues for symmetry : 3
-0.611212
Huckel EHT eigenvalues for symmetry : 5
-15.679149 -0.838869 -0.287055
Huckel EHT eigenvalues for symmetry : 6
-0.406188
Huckel EHT eigenvalues for symmetry : 7
-0.406188
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 09:22:22 2020
Host name : nazare021.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 0.24 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.652156841 2.29D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.013331
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.849103204 4.10D-01 -1.97D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.007484
@ MULPOP N _1 0.00; N _2 0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.856637490 8.75D-02 -7.53D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010385
@ MULPOP N _1 0.00; N _2 0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.857305933 1.89D-02 -6.68D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009741
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.857342100 3.58D-03 -3.62D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009902
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.857343632 4.45D-04 -1.53D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009875
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.857343651 3.60D-05 -1.90D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009878
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.857343651 5.61D-06 -1.26D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.009878
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.857343651 7.93D-07 -3.78D-12 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.857343650790 7.93D-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 -15.75161117 -1.32240363 -0.60867446 0.27206398 0.40208691
0.76859451 1.11688124 1.25861893 1.64253395 2.47147905
2.87375902 2.93898836 3.01446968 3.29192404 4.24391274
6.58761890 6.68602484 7.05614185 7.15085274 8.77237408
8.78855088 8.90410399 9.19780237
2 B3u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
25.91081101
3 B2u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163
2.54876137 3.14787821 3.43334216 6.76415103 6.99842513
8.65118397 8.71354821 9.18213105 9.63383229 10.97658637
25.91081101
4 B1g 0.76859451 2.47147905 2.93898836 6.68602484 7.05614185
8.78855088 8.90410399 10.50390320
5 B1u -15.75032837 -0.84699068 0.27389563 0.51569707 0.63804156
1.08299382 1.22046631 1.45729360 2.74706070 3.05453261
3.08525995 3.15504892 3.41839493 4.80428575 5.25625984
6.81970397 7.19913873 7.76208301 8.47041532 8.98495856
9.10644216 9.53936485
6 B2g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
26.18858414
7 B3g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302
3.09066649 3.35302880 4.41081001 7.62755446 8.25745835
8.68145196 8.85008664 9.38329814 10.99257914 15.33711941
26.18858414
8 Au 1.08299382 3.08525995 3.41839493 7.19913873 8.47041532
9.10644216 9.53936485 11.31442794
E(LUMO) : 0.05868034 au (symmetry 7)
- E(HOMO) : -0.53425622 au (symmetry 3)
------------------------------------------
gap : 0.59293657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.559 0.282
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.857343650790
@ Nuclear repulsion: 19.600000000000
@ Electronic energy: -128.457343650790
@ Final gradient norm: 0.000000792874
Date and time (Linux) : Sat Jan 25 09:22:23 2020
Host name : nazare021.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 0.7089 -0.0083 0.0033 0.0902 0.0090 -0.0000 0.2075
2 N :s 0.0064 0.6345 0.2349 0.0901 0.0234 -0.0000 1.2296
3 N :s 0.0011 0.0079 -0.0200 -0.7884 -0.1544 0.0000 -1.9058
4 N :s -0.0056 -0.0406 0.0323 -0.2218 -0.1083 -0.0000 1.4307
5 N :s -0.0030 -0.0918 0.1699 3.1999 0.2863 -0.0000 3.6787
6 N :pz -0.0096 -0.2337 0.6822 -0.1317 0.1902 0.0000 -0.0110
7 N :pz 0.0054 0.0013 -0.0085 0.1250 -0.7599 0.0000 -0.4337
8 N :pz 0.0052 0.0397 -0.0358 -0.5774 3.4247 -0.0000 1.9718
9 N :pz 0.0023 0.0435 -0.0520 0.1369 -1.6912 0.0000 -0.8091
10 N :dxx -0.0006 0.0005 0.0013 -0.0306 -0.0048 0.0790 -0.0790
11 N :dyy -0.0006 0.0005 0.0013 -0.0306 -0.0048 -0.0790 -0.0790
12 N :dzz -0.0009 0.0037 -0.0022 -0.0287 -0.0025 0.0000 -0.0322
13 N :dxx 0.0012 -0.0060 0.0012 -0.0478 0.0111 -0.3512 -0.0793
14 N :dyy 0.0012 -0.0060 0.0012 -0.0478 0.0111 0.3512 -0.0793
15 N :dzz 0.0029 0.0087 -0.0160 -0.0745 -0.0729 -0.0000 -0.2892
16 N :dxx 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 0.3433 -1.3335
17 N :dyy 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 -0.3433 -1.3335
18 N :dzz 0.0004 0.0108 -0.0209 -0.5953 -0.0564 0.0000 -0.8876
19 N :fxxz -0.0002 -0.0001 0.0001 0.0044 -0.0214 -0.0014 -0.0092
20 N :fyyz -0.0002 -0.0001 0.0001 0.0044 -0.0214 0.0014 -0.0092
21 N :fzzz -0.0003 -0.0013 0.0010 0.0039 -0.0181 0.0000 -0.0076
22 N :fxxz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 0.0001 -0.2027
23 N :fyyz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 -0.0001 -0.2027
24 N :fzzz -0.0003 -0.0038 0.0016 0.0631 -0.3756 0.0000 -0.2232
25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 0.0333 -0.0252
26 N :g500 -0.0003 0.0009 -0.0001 -0.0185 -0.0041 0.0000 -0.0504
27 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 0.0333 -0.0414
28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 -0.0333 -0.0252
29 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 -0.0333 -0.0414
Orbital 8 9 10 11 12 13
1 N :s -0.1096 0.0621 0.0000 0.2613 -0.0000 0.3224
2 N :s -0.6787 0.3105 0.0000 0.7323 -0.0000 0.6574
3 N :s 0.8018 -0.6229 -0.0000 -3.5691 0.0000 -3.8679
4 N :s -1.5440 2.4180 -0.0000 5.0264 0.0000 6.6874
5 N :s -0.8904 -0.3171 -0.0000 2.5108 0.0000 1.7947
6 N :pz -0.4690 -0.4451 -0.0000 -0.1907 0.0000 -0.0426
7 N :pz -1.3810 -2.3102 -0.0000 -0.5729 0.0000 0.5117
8 N :pz 6.2630 8.9403 0.0000 3.0828 -0.0000 -2.6967
9 N :pz -1.3240 -0.2077 -0.0000 -0.6711 0.0000 0.5536
10 N :dxx 0.0085 0.0164 -0.0687 -0.1387 0.1780 -0.1022
11 N :dyy 0.0085 0.0164 0.0687 -0.1387 -0.1780 -0.1022
12 N :dzz 0.0750 -0.0992 -0.0000 -0.0298 0.0000 -0.1834
13 N :dxx 0.1516 -0.2216 0.4408 0.0926 -1.2322 -0.5486
14 N :dyy 0.1516 -0.2216 -0.4408 0.0926 1.2322 -0.5486
15 N :dzz -0.1637 0.3089 0.0000 -1.0931 -0.0000 0.2779
16 N :dxx 0.1794 0.1431 -0.1461 -1.2676 0.2555 -0.7903
17 N :dyy 0.1794 0.1431 0.1461 -1.2676 -0.2555 -0.7903
18 N :dzz 0.9774 -0.9788 0.0000 -0.5955 0.0000 -1.4475
19 N :fxxz -0.0384 -0.0516 0.0289 -0.0196 0.0125 0.0268
20 N :fyyz -0.0384 -0.0516 -0.0289 -0.0196 -0.0125 0.0268
21 N :fzzz -0.0280 -0.0609 -0.0000 0.0023 0.0000 0.0087
22 N :fxxz -0.6399 -1.0683 -0.3017 -0.3657 -0.1113 0.3132
23 N :fyyz -0.6399 -1.0683 0.3017 -0.3657 0.1113 0.3132
24 N :fzzz -0.7025 -1.0627 -0.0000 -0.3936 0.0000 0.4202
25 N :g500 0.0019 0.0086 -0.0322 -0.0518 0.0859 -0.0278
26 N :g500 0.0037 0.0171 -0.0000 -0.1036 0.0000 -0.0556
27 N :g500 0.0168 -0.0314 -0.0352 -0.0695 0.0781 -0.0867
28 N :g500 0.0019 0.0086 0.0322 -0.0518 -0.0859 -0.0278
29 N :g500 0.0168 -0.0314 0.0352 -0.0695 -0.0781 -0.0867
30 N :g500 0.0271 -0.0342 -0.0000 0.0068 0.0000 -0.0688
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
2 N :px -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
3 N :px -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
4 N :px 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
5 N :dxz -0.0051 0.0165 -0.1456 -0.0131 0.0000 -0.2604 -0.0417
6 N :dxz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
7 N :dxz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
8 N :fxxx 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
9 N :fxyy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
10 N :fxzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
11 N :fxxx 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
12 N :fxyy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
13 N :fxzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
Orbital 8 9 10 11
1 N :px 0.0502 0.0000 -0.7074 -4.0112
2 N :px 0.2540 -0.0000 0.0519 0.5424
3 N :px -0.7277 -0.0000 1.2174 5.2215
4 N :px -0.0184 -0.0000 0.1033 0.8089
5 N :dxz 0.1912 0.0000 -0.4640 0.3659
6 N :dxz -1.4519 -0.0000 2.2724 -1.3966
7 N :dxz 0.5209 0.0000 -0.2567 0.1140
8 N :fxxx -0.0043 -0.0008 -0.0418 0.1632
9 N :fxyy -0.0043 0.0025 -0.0418 0.1632
10 N :fxzz 0.0491 0.0000 0.2051 0.0003
11 N :fxxx 0.2386 -0.0118 -0.1128 -0.5299
12 N :fxyy 0.2386 0.0355 -0.1128 -0.5299
13 N :fxzz -0.3202 -0.0000 -0.1927 -0.4457
14 N :g500 0.0900 -0.1385 -0.0979 0.1389
15 N :g500 0.0900 0.4154 -0.0979 0.1389
16 N :g500 0.0653 0.0000 -0.3926 0.1453
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214
2 N :py -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858
3 N :py -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510
4 N :py 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125
5 N :dyz -0.0051 0.0165 -0.1456 -0.0131 -0.0000 -0.2604 -0.0417
6 N :dyz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606
7 N :dyz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099
8 N :fxxy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766
9 N :fyyy 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766
10 N :fyzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793
11 N :fxxy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404
12 N :fyyy 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404
13 N :fyzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534
14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222
15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222
16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190
Orbital 8 9 10 11
1 N :py 0.0502 0.0000 -0.7074 -4.0112
2 N :py 0.2540 -0.0000 0.0519 0.5424
3 N :py -0.7277 -0.0000 1.2174 5.2215
4 N :py -0.0184 -0.0000 0.1033 0.8089
5 N :dyz 0.1912 0.0000 -0.4640 0.3659
6 N :dyz -1.4519 -0.0000 2.2724 -1.3966
7 N :dyz 0.5209 0.0000 -0.2567 0.1140
8 N :fxxy -0.0043 0.0025 -0.0418 0.1632
9 N :fyyy -0.0043 -0.0008 -0.0418 0.1632
10 N :fyzz 0.0491 0.0000 0.2051 0.0003
11 N :fxxy 0.2386 0.0355 -0.1128 -0.5299
12 N :fyyy 0.2386 -0.0118 -0.1128 -0.5299
13 N :fyzz -0.3202 -0.0000 -0.1927 -0.4457
14 N :g500 0.0900 0.4154 -0.0979 0.1389
15 N :g500 0.0900 -0.1385 -0.0979 0.1389
16 N :g500 0.0653 0.0000 -0.3926 0.1453
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1579 0.1374 -0.3561 -0.1085 0.0000 1.7557 1.7641
2 N :dxy -0.7023 -0.8815 2.4645 0.2901 -0.0000 -6.5747 -6.5263
3 N :dxy 0.6865 0.2922 -0.5110 0.0052 0.0000 0.5208 0.4832
4 N :fxyz -0.0029 -0.0577 -0.0249 -0.1103 -0.0000 -0.5950 0.5761
5 N :fxyz 0.0002 0.6033 0.2226 0.1218 0.0000 0.2224 -0.2608
6 N :g500 0.0666 0.0644 -0.1719 -0.1065 0.2030 0.6695 0.6439
7 N :g500 0.0666 0.0644 -0.1719 -0.1065 -0.2030 0.6695 0.6439
8 N :g500 0.0665 0.0705 -0.1563 0.3803 0.0000 0.6547 0.7288
Orbital 8
1 N :dxy -2.2679
2 N :dxy 13.8142
3 N :dxy -0.7258
4 N :fxyz -0.0105
5 N :fxyz 0.0336
6 N :g500 -1.5344
7 N :g500 -1.5344
8 N :g500 -1.5366
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7089 -0.0026 0.0380 -0.0907 0.0375 -0.0000 0.1605
2 N :s 0.0058 0.6727 -0.1444 -0.4430 -0.2384 -0.0000 0.8282
3 N :s 0.0014 0.0096 -0.0354 0.9071 -0.9728 0.0000 -0.6634
4 N :s -0.0041 0.0209 -0.9755 1.6060 -0.3520 0.0000 -3.1536
5 N :s -0.0038 0.0029 -3.4371 -10.9340 14.3569 -0.0000 0.0120
6 N :pz -0.0092 0.2646 0.1092 0.5167 0.5841 -0.0000 0.7221
7 N :pz 0.0060 -0.0017 -0.0769 0.1170 0.0105 0.0000 -0.4919
8 N :pz 0.0016 -0.0345 1.0266 -0.4736 -1.0129 -0.0000 4.4502
9 N :pz 0.0024 -0.0226 2.8192 2.7298 -5.3176 0.0000 1.5721
10 N :dxx -0.0006 0.0022 -0.0088 0.0282 -0.0273 0.0809 -0.0354
11 N :dyy -0.0006 0.0022 -0.0088 0.0282 -0.0273 -0.0809 -0.0354
12 N :dzz -0.0010 0.0017 -0.0278 0.0353 0.0080 0.0000 -0.0976
13 N :dxx 0.0012 -0.0009 -0.0218 0.0587 -0.0485 -0.3639 -0.0940
14 N :dyy 0.0012 -0.0009 -0.0218 0.0587 -0.0485 0.3639 -0.0940
15 N :dzz 0.0033 -0.0075 0.0913 0.0607 -0.1611 -0.0000 0.2108
16 N :dxx 0.0005 0.0050 -0.0299 0.9111 -1.0017 0.4997 -0.6178
17 N :dyy 0.0005 0.0050 -0.0299 0.9111 -1.0017 -0.4997 -0.6178
18 N :dzz 0.0009 0.0027 -0.6542 0.9880 0.0133 0.0000 -2.5124
22 N :fxxz 0.0001 0.0021 -0.0375 0.0365 0.0305 -0.0048 -0.2160
23 N :fyyz 0.0001 0.0021 -0.0375 0.0365 0.0305 0.0048 -0.2160
24 N :fzzz 0.0000 0.0019 0.0412 0.0348 -0.0933 0.0000 0.0016
25 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 0.0327 -0.0044
26 N :g500 -0.0002 0.0008 0.0007 0.0187 -0.0235 0.0000 -0.0087
27 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 0.0344 -0.0405
28 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 -0.0327 -0.0044
29 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 -0.0344 -0.0405
30 N :g500 -0.0003 0.0007 -0.0185 0.0118 0.0135 0.0000 -0.0599
Orbital 8 9 10 11 12
1 N :s -0.1825 -0.0845 0.0457 0.0000 -0.4007
2 N :s -1.1679 -0.3553 0.1435 0.0000 -0.9197
3 N :s 2.8156 -1.9287 -1.6601 -0.0000 6.3393
4 N :s -2.8502 9.9002 -0.8837 -0.0000 -9.6321
5 N :s -17.4054 8.0924 4.8211 0.0000 -10.7400
6 N :pz 0.2851 0.7309 -0.0830 -0.0000 0.1229
7 N :pz -0.1678 2.8913 -4.2496 -0.0000 -0.5625
8 N :pz 2.9314 -17.8286 17.0819 0.0000 3.8630
9 N :pz 4.9940 -3.6175 -1.1509 0.0000 2.1799
10 N :dxx 0.0748 -0.0074 -0.0280 -0.1494 0.1699
11 N :dyy 0.0748 -0.0074 -0.0280 0.1494 0.1699
12 N :dzz 0.0158 0.1464 -0.0361 -0.0000 0.1658
13 N :dxx 0.1648 0.0043 -0.0797 1.1380 0.4523
14 N :dyy 0.1648 0.0043 -0.0797 -1.1380 0.4523
15 N :dzz 0.3851 -0.9414 -0.0597 0.0000 0.5279
16 N :dxx 2.2329 -0.5855 -1.2275 -0.3981 2.2339
17 N :dyy 2.2329 -0.5855 -1.2275 0.3981 2.2339
18 N :dzz 0.2025 3.3786 -2.0053 -0.0000 1.2200
19 N :fxxz -0.0020 0.0524 -0.1090 -0.0063 -0.0221
20 N :fyyz -0.0020 0.0524 -0.1090 0.0063 -0.0221
21 N :fzzz -0.0079 0.0422 -0.0636 -0.0000 -0.0181
22 N :fxxz -0.1258 1.1622 -1.4297 0.0610 -0.2956
23 N :fyyz -0.1258 1.1622 -1.4297 -0.0610 -0.2956
24 N :fzzz 0.0801 0.5609 -1.9459 -0.0000 -0.2516
25 N :g500 0.0308 -0.0242 -0.0161 -0.0692 0.0599
26 N :g500 0.0617 -0.0485 -0.0322 -0.0000 0.1198
27 N :g500 0.0311 0.0389 -0.0143 -0.0776 0.1139
28 N :g500 0.0308 -0.0242 -0.0161 0.0692 0.0599
29 N :g500 0.0311 0.0389 -0.0143 0.0776 0.1139
30 N :g500 -0.0144 0.1364 -0.0193 -0.0000 0.0497
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
2 N :px 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
3 N :px -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
4 N :px 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
5 N :dxz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
6 N :dxz 0.0189 -0.0863 -0.5066 0.3764 0.0000 1.2439 0.7640
7 N :dxz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
8 N :fxxx 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
9 N :fxyy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
10 N :fxzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
11 N :fxxx 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
12 N :fxyy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
13 N :fxzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
Orbital 8 9 10
1 N :px -0.1394 0.0000 -1.6569
2 N :px -0.4703 0.0000 0.4512
3 N :px 2.5748 -0.0000 0.7632
4 N :px 0.3285 0.0000 -0.1190
5 N :dxz -0.0938 0.0000 0.8912
6 N :dxz -0.3423 0.0000 -2.7808
7 N :dxz -1.5001 0.0000 1.3851
8 N :fxxx 0.0086 0.0156 0.0170
9 N :fxyy 0.0086 -0.0468 0.0170
10 N :fxzz -0.0689 -0.0000 0.2001
11 N :fxxx -0.2938 0.0083 -0.0465
12 N :fxyy -0.2938 -0.0248 -0.0465
13 N :fxzz 0.8725 0.0000 -0.7523
14 N :g500 -0.0549 -0.1509 0.1436
15 N :g500 -0.0549 0.4526 0.1436
16 N :g500 -0.0522 -0.0000 0.5481
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983
2 N :py 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266
3 N :py -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590
4 N :py 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583
5 N :dyz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784
6 N :dyz 0.0189 -0.0863 -0.5066 0.3764 -0.0000 1.2439 0.7640
7 N :dyz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763
8 N :fxxy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777
9 N :fyyy 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777
10 N :fyzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177
11 N :fxxy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352
12 N :fyyy 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352
13 N :fyzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624
14 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306
15 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306
16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623
Orbital 8 9 10
1 N :py -0.1394 0.0000 -1.6569
2 N :py -0.4703 0.0000 0.4512
3 N :py 2.5748 -0.0000 0.7632
4 N :py 0.3285 -0.0000 -0.1190
5 N :dyz -0.0938 0.0000 0.8912
6 N :dyz -0.3423 -0.0000 -2.7808
7 N :dyz -1.5001 0.0000 1.3851
8 N :fxxy 0.0086 -0.0468 0.0170
9 N :fyyy 0.0086 0.0156 0.0170
10 N :fyzz -0.0689 -0.0000 0.2001
11 N :fxxy -0.2938 -0.0248 -0.0465
12 N :fyyy -0.2938 0.0083 -0.0465
13 N :fyzz 0.8725 0.0000 -0.7523
14 N :g500 -0.0549 0.4526 0.1436
15 N :g500 -0.0549 -0.1509 0.1436
16 N :g500 -0.0522 0.0000 0.5481
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1619 -0.2989 0.0066 0.0000 0.9067 0.5263 -1.3432
2 N :dxy -0.7278 2.2760 -0.1132 -0.0000 -3.1923 -1.7193 3.2121
3 N :dxy 0.9993 -0.7962 -0.3701 0.0000 0.4267 0.4077 -0.3544
4 N :fxyz 0.0035 -0.0126 -0.0885 -0.0000 -0.2419 0.8225 0.1303
5 N :fxyz -0.0096 0.1221 1.0497 0.0000 -0.1632 -0.6547 -0.3013
6 N :g500 0.0654 -0.1384 0.0034 0.2053 0.2444 0.1400 -0.3106
7 N :g500 0.0654 -0.1384 0.0034 -0.2053 0.2444 0.1400 -0.3106
8 N :g500 0.0687 -0.1552 0.0122 0.0000 0.7905 0.3284 0.0105
Orbital 8
1 N :dxy -3.2774
2 N :dxy 17.5679
3 N :dxy -1.2031
4 N :fxyz 0.0119
5 N :fxyz -0.1221
6 N :g500 -1.9102
7 N :g500 -1.9102
8 N :g500 -1.7925
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.29 seconds
Date and time (Linux) : Sat Jan 25 09:22:23 2020
Host name : nazare021.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 : -109.4056519073441365
Iter. 1: Coupled cluster CC2 energy : -109.4046200440785555
Iter. 2: Coupled cluster CC2 energy : -109.4206363792624757
Iter. 3: Coupled cluster CC2 energy : -109.4245494949782653
Iter. 4: Coupled cluster CC2 energy : -109.4244571217140418
Iter. 5: Coupled cluster CC2 energy : -109.4244598662660195
Iter. 6: Coupled cluster CC2 energy : -109.4244679416912049
Iter. 7: Coupled cluster CC2 energy : -109.4244693169264195
Iter. 8: Coupled cluster CC2 energy : -109.4244695184422511
Iter. 9: Coupled cluster CC2 energy : -109.4244693229270240
Iter. 10: Coupled cluster CC2 energy : -109.4244693298892059
CC2 energy converged to within 0.10D-07 is -109.424469329889
Final 2-norm of the CC vector function: 7.88343746D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total MP2 energy: -109.4056519073
Total CC2 energy: -109.4244693299
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5540285256 15.0758830729
2 0.6599619082 17.9584770469
3 0.6641141858 18.0714662690
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.870440804306540
@@ 1 2 -108.764507421729306
@@ 1 3 -108.760355144092202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4084 %
Double Excitation Contribution : 6.5916 %
||T1||/||T2|| : 3.7644
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 | | 0.952021 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.114122 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.114122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.193296
Printed all double excitations greater than 0.051348
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8135 %
Double Excitation Contribution : 4.1865 %
||T1||/||T2|| : 4.7840
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 | | -0.687961 |
| 3 3 | 1 1 | 97 | | 0.687961 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.053515 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.069449 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.053515 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.069449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.195769
Printed all double excitations greater than 0.040922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4806 %
Double Excitation Contribution : 5.5194 %
||T1||/||T2|| : 4.1374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.719200 |
| 2 2 | 1 1 | 82 | | 0.448045 |
| 3 3 | 1 1 | 97 | | 0.448045 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.059341 |
| 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.080467 |
| 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.080467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194402
Printed all double excitations greater than 0.046987
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 119051
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5268494283 14.3363022141
2 0.6389726201 17.3873294650
3 0.6550246099 17.8241263278
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.897619901594098
@@ 1 2 -108.785496709797144
@@ 1 3 -108.769444719960163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7741 %
Double Excitation Contribution (+/-): 0.8072 % / 1.4187 %
||T1||/||T2|| : 6.6276
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 | | 0.967882 |
+-----------------------------------------------------------------------------+
| 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.041986 |
| 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.041986 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.055124 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.055124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197762
Printed all double excitations greater than 0.029839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7012 %
Double Excitation Contribution (+/-): 0.6545 % / 0.6442 %
||T1||/||T2|| : 8.7175
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 | | 0.652865 |
| 3 3 | 1 1 | 97 | | 0.652865 |
| 5 5 | 1 2 | 140 | | 0.266287 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.025827 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.036034 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (+) 34405 | 0.023750 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (+) 34305 | 0.023750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6950 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0430 %
||T1||/||T2|| : 8.6966
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 | | 0.697734 |
| 3 3 | 1 1 | 97 | | -0.697734 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.031960 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.044542 |
| 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | 0.028853 |
| 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | 0.028853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022847
*******************************************************************************
--------------------------
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 0.4724573288 12.8562178959
2 0.5850240359 15.9193138139
3 0.6285963724 17.1049774013
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.952012001123279
@@ 2 2 -108.839445293953943
@@ 2 3 -108.795872957526669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7855 %
Double Excitation Contribution : 12.2145 %
||T1||/||T2|| : 2.6809
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 | | 0.915943 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.095408 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.197439 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.159881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1922
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 | | 0.971606 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.070101 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.050529 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.044394 |
| 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.039810 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.039971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7439 %
Double Excitation Contribution : 6.2561 %
||T1||/||T2|| : 3.8710
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 | | -0.949078 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.050714 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.058473 |
| 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.105221 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | -0.104016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050024
*******************************************************************************
--------------------------
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 0.3914954379 10.6531327773
2 0.5661862523 15.4067116445
3 0.6238411965 16.9755824851
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.032973891984312
@@ 2 2 -108.858283077632734
@@ 2 3 -108.800628133347303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4582 %
Double Excitation Contribution (+/-): 0.6510 % / 1.8908 %
||T1||/||T2|| : 6.1921
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 | | 0.967742 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.054152 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.053590 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.070963 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.034170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.3534 % / 0.7536 %
||T1||/||T2|| : 9.4516
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 | | 0.955464 |
| 2 1 | 1 3 | 31 | | 0.206752 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.024190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5960 %
Double Excitation Contribution (+/-): 0.7520 % / 1.6520 %
||T1||/||T2|| : 6.3716
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 | | 0.207080 |
| 2 1 | 1 3 | 31 | | -0.955239 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | 0.038061 |
| 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | 0.040403 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.051634 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | 0.052545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031010
*******************************************************************************
--------------------------
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 0.4724573288 12.8562178959
2 0.5850240359 15.9193138139
3 0.6285963724 17.1049774013
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.952012001123293
@@ 3 2 -108.839445293953929
@@ 3 3 -108.795872957526853
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7855 %
Double Excitation Contribution : 12.2145 %
||T1||/||T2|| : 2.6809
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 | | 0.915943 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.071348 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.159881 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.197439 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.095408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.187388
Printed all double excitations greater than 0.069898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4234 %
Double Excitation Contribution : 3.5766 %
||T1||/||T2|| : 5.1922
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 | | 0.971606 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.050529 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.070101 |
| 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.039810 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.044394 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.039971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196391
Printed all double excitations greater than 0.037824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7439 %
Double Excitation Contribution : 6.2561 %
||T1||/||T2|| : 3.8710
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 | | -0.949078 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | -0.058473 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | -0.050714 |
| 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | -0.054395 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | -0.104016 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | -0.105221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.193643
Printed all double excitations greater than 0.050024
*******************************************************************************
--------------------------
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 0.3914954379 10.6531327773
2 0.5661862523 15.4067116445
3 0.6238411965 16.9755824851
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.032973891984312
@@ 3 2 -108.858283077632734
@@ 3 3 -108.800628133347473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4582 %
Double Excitation Contribution (+/-): 0.6510 % / 1.8908 %
||T1||/||T2|| : 6.1921
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 | | 0.967742 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.032714 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.070963 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.034170 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.054152 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.053590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.197442
Printed all double excitations greater than 0.031886
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8930 %
Double Excitation Contribution (+/-): 0.3534 % / 0.7536 %
||T1||/||T2|| : 9.4516
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 | | 0.955464 |
| 3 1 | 1 3 | 31 | | 0.206752 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.024190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021043
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5960 %
Double Excitation Contribution (+/-): 0.7520 % / 1.6520 %
||T1||/||T2|| : 6.3716
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 | | 0.207080 |
| 3 1 | 1 3 | 31 | | -0.955239 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | 0.038061 |
| 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | 0.040403 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | 0.052545 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | 0.051634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031010
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49540
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6599616760 17.9584707308
2 0.6657732591 18.1166119507
3 0.9612023451 26.1556463165
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.764507653842060
@@ 4 2 -108.758696070766405
@@ 4 3 -108.463266984770868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.9585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8944 %
Double Excitation Contribution : 5.1056 %
||T1||/||T2|| : 4.3112
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 | | 0.684658 |
| 3 2 | 1 1 | 25 | | 0.684649 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.057811 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.050600 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.048711 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.057811 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.048709 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.050601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045191
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3472 %
Double Excitation Contribution : 4.6528 %
||T1||/||T2|| : 4.5268
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 | | -0.686356 |
| 3 2 | 1 1 | 25 | | 0.686370 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.049169 |
| 8 5 1 1 | 7 5 2 3 | 15 61 | 41565 | 0.043483 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.046218 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.049170 |
| 8 6 1 2 | 7 15 2 1 | 15 99 | 44301 | -0.043484 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.049164 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.049164 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | -0.046219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195292
Printed all double excitations greater than 0.043141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6150 %
Double Excitation Contribution : 6.3850 %
||T1||/||T2|| : 3.8291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.965641 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.074853 |
| 8 5 1 1 | 5 12 2 2 | 13 40 | 40051 | -0.057935 |
| 4 5 5 1 | 5 11 2 2 | 69 39 | 40035 | -0.057935 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | 48195 | 0.102248 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | 48211 | 0.102248 |
| 4 1 5 5 | 2 9 2 2 | 66 152 | 48168 | 0.056157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193510
Printed all double excitations greater than 0.050537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 99010
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6550256664 17.8241550750
2 0.6658574775 18.1189036503
3 0.9590703806 26.0976326104
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.769443663519056
@@ 4 2 -108.758611852353766
@@ 4 3 -108.465398949306504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6951 %
Double Excitation Contribution (+/-): 0.2620 % / 1.0429 %
||T1||/||T2|| : 8.6968
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 | | 0.697764 |
| 3 2 | 1 1 | 25 | | 0.697705 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.024536 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.023261 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.024548 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.023266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.022846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.1189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5083 %
Double Excitation Contribution (+/-): 0.2731 % / 1.2185 %
||T1||/||T2|| : 8.1265
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 | | -0.697672 |
| 3 2 | 1 1 | 25 | | 0.697683 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.029645 |
| 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | -0.025953 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.029644 |
| 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | 0.025955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9383 %
Double Excitation Contribution (+/-): 0.6613 % / 1.4003 %
||T1||/||T2|| : 6.8923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 17 | | 0.986080 |
+-----------------------------------------------------------------------------+
| 7 1 5 2 | 1 1 2 1 | 97 46 | (+) 5137 | -0.039800 |
| 1 6 3 5 | 20 1 1 2 | 73 97 | (+) 10825 | -0.039799 |
| 8 1 1 5 | 5 10 3 2 | 21 153 | (-) 48195 | -0.051393 |
| 7 1 2 5 | 13 10 1 2 | 37 153 | (-) 48211 | -0.051393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197928
Printed all double excitations greater than 0.028717
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59136
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2962098143 8.0602790649
2 0.4497670312 12.2387834916
3 0.5596967689 15.2301238185
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.128259515544130
@@ 5 2 -108.974702298664411
@@ 5 3 -108.864772561028389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution : 2.6389 %
||T1||/||T2|| : 6.0741
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 | | 0.688716 |
| 7 3 | 1 1 | 101 | | -0.688716 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036619 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.036619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7870 %
Double Excitation Contribution : 3.2130 %
||T1||/||T2|| : 5.4885
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 | | -0.250768 |
| 5 1 | 2 3 | 58 | | -0.285866 |
| 5 1 | 3 3 | 59 | | -0.247502 |
| 6 2 | 1 1 | 85 | | 0.606344 |
| 7 3 | 1 1 | 101 | | 0.606344 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.036083 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.036083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7101 %
Double Excitation Contribution : 6.2899 %
||T1||/||T2|| : 3.8598
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 | | 0.929676 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054254 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.051403 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.058251 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105450 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.193608
Printed all double excitations greater than 0.050160
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118102
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.101
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1906876307 5.1888743834
2 0.2329465355 6.3387976770
3 0.5219910106 14.2040979449
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.233781699176333
@@ 5 2 -109.191522794422923
@@ 5 3 -108.902478319239464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4168 %
Double Excitation Contribution (+/-): 0.1954 % / 0.3878 %
||T1||/||T2|| : 13.0567
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 | | 0.687097 |
| 7 3 | 1 1 | 101 | | 0.687097 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003233 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003140 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.004338 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004719 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004105 |
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | 0.003456 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003944 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | 0.003354 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003260 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004338 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004719 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004105 |
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003456 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003944 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003354 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003260 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003233 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003140 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.005628 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.007701 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.010330 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.005745 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007039 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003434 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.012336 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003525 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003434 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003525 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003776 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003251 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.007304 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.010330 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.010545 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.005745 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006923 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007039 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.005106 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012336 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005628 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007701 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007288 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005730 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003345 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003334 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003334 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.003713 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008353 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003091 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.004976 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008353 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.004976 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004208 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003795 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.004411 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004208 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.006028 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.003143 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005655 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004564 |
| 6 1 1 2 | 15 5 3 1 | 47 50 | (+) 34023 | -0.003136 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003426 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003532 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004722 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.005631 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008312 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006141 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006632 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | 0.003369 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003971 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003863 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008312 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006141 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003090 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003713 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008353 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.004976 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008353 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003091 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004976 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003795 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004411 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004208 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004208 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008312 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006141 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003143 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005655 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003426 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004564 |
| 7 1 1 3 | 15 5 2 1 | 31 58 | (+) 47687 | -0.003136 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006632 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003369 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003971 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003863 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006141 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006028 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003532 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004722 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.005631 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008312 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003090 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.007304 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.010545 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006923 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.005106 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007288 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005730 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003776 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003345 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199416
Printed all double excitations greater than 0.003055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4696 %
||T1||/||T2|| : 12.6602
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 | | -0.690613 |
| 7 3 | 1 1 | 101 | | 0.690613 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003175 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003162 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.004283 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004975 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004085 |
| 5 1 1 1 | 22 4 3 3 | 78 58 | (-) 9768 | -0.003421 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.004162 |
| 5 1 1 1 | 24 4 3 3 | 80 58 | (-) 9770 | -0.003361 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003318 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.004283 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004975 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.004085 |
| 6 1 2 1 | 9 4 1 3 | 93 58 | (-) 9783 | 0.003421 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004162 |
| 6 1 2 1 | 11 4 1 3 | 95 58 | (-) 9785 | 0.003361 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003318 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003175 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003162 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.005865 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.007812 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008022 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012466 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007641 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005944 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.008674 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006651 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003342 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004406 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003926 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003526 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003996 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.012679 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003353 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003342 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003353 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004406 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003526 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003996 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.009676 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008022 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007021 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012466 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.007228 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007641 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005944 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.012679 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.005865 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.007812 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.008674 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006651 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003926 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.003753 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.008285 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003249 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.004963 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003354 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.003950 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.004391 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.003841 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.006775 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005902 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004748 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003424 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.003853 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.003651 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.005227 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.006153 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003193 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.008003 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006019 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003255 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.003753 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003354 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008285 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003249 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.004963 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003950 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.004391 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003841 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003255 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005902 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.003424 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.003853 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004748 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003193 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006019 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.006775 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003651 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005227 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.006153 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008003 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004527 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004019 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.004069 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004288 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004106 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.003208 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004527 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004019 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.009676 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007021 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.007228 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.004069 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004288 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004106 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.003208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0170 %
Double Excitation Contribution (+/-): 0.6898 % / 1.2932 %
||T1||/||T2|| : 7.0306
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 | | 0.909436 |
| 5 1 | 2 3 | 58 | | 0.251218 |
| 5 1 | 3 3 | 59 | | 0.283035 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.050178 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.050178 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.038324 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.038324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.198007
Printed all double excitations greater than 0.028164
*******************************************************************************
--------------------------
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 0.2619418074 7.1277991605
2 0.5934915476 16.1497265265
3 0.7322665514 19.9259864743
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.162527522536678
@@ 6 2 -108.830977782311152
@@ 6 3 -108.692202778486447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4062 %
Double Excitation Contribution : 5.5938 %
||T1||/||T2|| : 4.1082
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 | | 0.956753 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 |
| 1 2 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.100701 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.122482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution : 3.3783 %
||T1||/||T2|| : 5.3480
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 | | 0.927662 |
| 5 2 | 3 1 | 51 | | 0.251771 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.039499 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.043470 |
| 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.039642 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.046082 |
| 2 1 5 1 | 8 17 1 3 | 92 71 | 27112 | 0.037784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2857 %
Double Excitation Contribution : 6.7143 %
||T1||/||T2|| : 3.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 50 | | -0.481296 |
| 5 2 | 3 1 | 51 | | -0.220169 |
| 6 1 | 2 3 | 34 | | -0.774672 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 11 22 1 1 | 11 67 | 11231 | -0.060223 |
| 5 1 1 2 | 22 22 3 1 | 78 67 | 11298 | -0.092382 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | 9439 | -0.073764 |
| 1 1 5 2 | 13 11 2 1 | 156 56 | 9506 | -0.094263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193169
Printed all double excitations greater than 0.051824
*******************************************************************************
--------------------------
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 0.2236801946 6.0866477152
2 0.5628558382 15.3160864694
3 0.7050936942 19.1865754163
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.200789135295580
@@ 6 2 -108.861613491639815
@@ 6 3 -108.719375635709369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.4580 % / 1.0278 %
||T1||/||T2|| : 8.1428
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 | | 0.975578 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.049284 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.038099 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.037971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1111 %
Double Excitation Contribution (+/-): 0.2416 % / 0.6473 %
||T1||/||T2|| : 10.5594
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 | | 0.870357 |
| 5 2 | 2 1 | 50 | | 0.294065 |
| 5 2 | 3 1 | 51 | | 0.355247 |
+-----------------------------------------------------------------------------+
| 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.020203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.4659 % / 1.0707 %
||T1||/||T2|| : 8.0050
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 | | -0.383792 |
| 5 2 | 2 1 | 50 | | 0.711002 |
| 5 2 | 3 1 | 51 | | 0.358440 |
| 6 1 | 2 3 | 34 | | 0.380093 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.026295 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.030474 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.026164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
*******************************************************************************
--------------------------
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 0.2619418074 7.1277991605
2 0.5934915476 16.1497265265
3 0.7322665514 19.9259864743
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.162527522536692
@@ 7 2 -108.830977782311152
@@ 7 3 -108.692202778486461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4062 %
Double Excitation Contribution : 5.5938 %
||T1||/||T2|| : 4.1082
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 | | 0.956753 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060459 |
| 1 3 5 1 | 17 9 1 3 | 133 39 | 6593 | 0.048230 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.122482 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.100701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.194326
Printed all double excitations greater than 0.047302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6217 %
Double Excitation Contribution : 3.3783 %
||T1||/||T2|| : 5.3480
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 | | 0.927662 |
| 5 3 | 3 1 | 59 | | 0.251771 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.039499 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.046082 |
| 5 2 3 2 | 4 2 1 1 | 60 83 | 36428 | 0.037784 |
| 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.039642 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.043470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.196593
Printed all double excitations greater than 0.036760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2857 %
Double Excitation Contribution : 6.7143 %
||T1||/||T2|| : 3.7274
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 58 | | -0.481296 |
| 5 3 | 3 1 | 59 | | -0.220169 |
| 7 1 | 2 3 | 34 | | -0.774672 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | 11231 | -0.073764 |
| 5 1 1 3 | 22 14 3 1 | 78 67 | 11298 | -0.094263 |
| 6 1 2 3 | 5 3 1 1 | 89 56 | 9439 | -0.060223 |
| 1 1 5 3 | 13 3 2 1 | 156 56 | 9506 | -0.092382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.193169
Printed all double excitations greater than 0.051824
*******************************************************************************
--------------------------
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 0.2236801946 6.0866477152
2 0.5628558382 15.3160864694
3 0.7050936942 19.1865754163
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.200789135295580
@@ 7 2 -108.861613491639815
@@ 7 3 -108.719375635709355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.4580 % / 1.0278 %
||T1||/||T2|| : 8.1428
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 | | 0.975578 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.038099 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.037971 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.049284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1111 %
Double Excitation Contribution (+/-): 0.2416 % / 0.6473 %
||T1||/||T2|| : 10.5594
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 | | 0.870357 |
| 5 3 | 2 1 | 58 | | 0.294065 |
| 5 3 | 3 1 | 59 | | 0.355247 |
+-----------------------------------------------------------------------------+
| 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.020203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199109
Printed all double excitations greater than 0.018856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4634 %
Double Excitation Contribution (+/-): 0.4659 % / 1.0707 %
||T1||/||T2|| : 8.0050
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 | | -0.383792 |
| 5 3 | 2 1 | 58 | | 0.711002 |
| 5 3 | 3 1 | 59 | | 0.358440 |
| 7 1 | 2 3 | 34 | | 0.380093 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.026164 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.030474 |
| 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.026295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024792
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2714971018 7.3878119502
2 0.2962098442 8.0602798765
3 0.7807404707 21.2450289178
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.152972228045115
@@ 8 2 -109.128259485717933
@@ 8 3 -108.643728859141859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7793 %
Double Excitation Contribution : 2.2207 %
||T1||/||T2|| : 6.6355
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 | | 0.688155 |
| 7 2 | 1 1 | 25 | | -0.688154 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | 2125 | 0.006357 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | 2127 | 0.006298 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | 2140 | -0.006356 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | 2142 | -0.006298 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008542 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010191 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.008140 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008543 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010191 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.008140 |
| 5 3 1 2 | 5 1 1 1 | 5 25 | 4085 | -0.006737 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.008540 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | 4087 | -0.006655 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | 4100 | 0.006737 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.008539 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | 4102 | 0.006655 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010095 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008219 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009324 |
| 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.006246 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008250 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.008162 |
| 1 3 5 2 | 2 1 2 1 | 145 25 | 4225 | -0.006139 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | -0.006629 |
| 1 3 5 2 | 17 1 2 1 | 160 25 | 4240 | 0.006139 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | 0.006629 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022474 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018287 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.015661 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.008221 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008954 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018607 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022606 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015998 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008221 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009544 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.008366 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006456 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.008164 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018606 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022605 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015998 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008221 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009544 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022475 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018287 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.015661 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.008220 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008954 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.008364 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006456 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009323 |
| 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.006246 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008250 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010095 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008218 |
| 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006022 |
| 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006022 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.007691 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.017658 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.010257 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.017658 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.010257 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008272 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009104 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.008655 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.008656 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.007883 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.007883 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.017360 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.017359 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012467 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.012467 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.006322 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.007692 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.017659 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.010257 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.017659 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.010257 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.008656 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008270 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009104 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.008655 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.017360 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.007883 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.007883 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.012467 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012467 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.017360 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.006322 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008163 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.006118 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.008221 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.010069 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006870 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.010840 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006838 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.008365 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.006456 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007052 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006368 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.010436 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.008221 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007104 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008163 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.010436 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.008220 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.008365 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.006118 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.008221 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.006456 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007051 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006367 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.010838 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006838 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007104 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.010067 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197767
Printed all double excitations greater than 0.005961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0603 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3611 %
Double Excitation Contribution : 2.6389 %
||T1||/||T2|| : 6.0741
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 | | 0.688715 |
| 7 2 | 1 1 | 25 | | 0.688716 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.036619 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.036619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1939 %
Double Excitation Contribution : 4.8061 %
||T1||/||T2|| : 4.4505
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 | | 0.678438 |
| 7 2 | 2 1 | 26 | | 0.678520 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.050909 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.059596 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.059603 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.050901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.195135
Printed all double excitations greater than 0.043846
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2329454639 6.3387685194
2 0.2697035826 7.3390078077
3 0.7756802598 21.1073335730
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.191523865944390
@@ 8 2 -109.154765747333443
@@ 8 3 -108.648789070106716
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3800 %
Double Excitation Contribution (+/-): 0.1504 % / 0.4696 %
||T1||/||T2|| : 12.6602
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 | | 0.690619 |
| 7 2 | 1 1 | 25 | | 0.690607 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003175 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003162 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003175 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003162 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.004283 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004975 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004086 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.004283 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004976 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004086 |
| 5 3 1 2 | 5 1 1 1 | 5 25 | (-) 4085 | 0.003421 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.004163 |
| 5 3 1 2 | 7 1 1 1 | 7 25 | (-) 4087 | 0.003361 |
| 5 3 1 2 | 20 1 1 1 | 20 25 | (-) 4100 | 0.003421 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.004163 |
| 5 3 1 2 | 22 1 1 1 | 22 25 | (-) 4102 | 0.003361 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.003721 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | 0.003336 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.004907 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004180 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003318 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003318 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.009390 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.008453 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.007163 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | (-) 5909 | -0.003857 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011306 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.009879 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008292 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004755 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009673 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011303 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007021 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.009878 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007229 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008291 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004755 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.009392 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.008453 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.007163 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | (-) 7044 | -0.003858 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.004907 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004179 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.003721 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | 0.003336 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.003753 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008286 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.004963 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003250 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003950 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.004391 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.003841 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.006774 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005902 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004748 |
| 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003424 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003853 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003256 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003651 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005226 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.006153 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004288 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003193 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008002 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006019 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.003753 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003250 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008286 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.004963 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.003841 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003949 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.004391 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008002 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005903 |
| 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003424 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003853 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004748 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003193 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003256 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006019 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.006774 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003651 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005227 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.006153 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004288 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004528 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004020 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.004069 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003569 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005150 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.003305 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004106 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.003208 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003353 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004220 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.003641 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003342 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004528 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004020 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004218 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.003641 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004106 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009674 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.007022 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007229 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.004069 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.003208 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003353 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005150 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.003305 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003342 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.003150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1859 %
Double Excitation Contribution (+/-): 0.1834 % / 0.6307 %
||T1||/||T2|| : 11.0379
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 | | -0.692958 |
| 7 2 | 1 1 | 25 | | 0.692971 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.018235 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.018235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.199184
Printed all double excitations greater than 0.018045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6166 %
Double Excitation Contribution (+/-): 0.3208 % / 1.0626 %
||T1||/||T2|| : 8.4430
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 | | 0.685948 |
| 7 2 | 2 1 | 26 | | 0.685910 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.025923 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.025922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198612
Printed all double excitations greater than 0.023524
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 : -109.4244693298892059
Iter. 1: Coupled cluster CCSD energy : -109.3348985706620056
Iter. 2: Coupled cluster CCSD energy : -109.3647059919766349
Iter. 3: Coupled cluster CCSD energy : -109.3685322009319805
Iter. 4: Coupled cluster CCSD energy : -109.3709747650705566
Iter. 5: Coupled cluster CCSD energy : -109.3714665666480528
Iter. 6: Coupled cluster CCSD energy : -109.3715652110742269
Iter. 7: Coupled cluster CCSD energy : -109.3715921272747806
Iter. 8: Coupled cluster CCSD energy : -109.3715976501475353
Iter. 9: Coupled cluster CCSD energy : -109.3715975735774748
Iter. 10: Coupled cluster CCSD energy : -109.3715978584808255
Iter. 11: Coupled cluster CCSD energy : -109.3715978268488840
Iter. 12: Coupled cluster CCSD energy : -109.3715978971034986
Iter. 13: Coupled cluster CCSD energy : -109.3715978741076640
Iter. 14: Coupled cluster CCSD energy : -109.3715978908068820
Iter. 15: Coupled cluster CCSD energy : -109.3715978887597231
CCSD energy converged to within 0.10D-07 is -109.371597888760
Final 2-norm of the CC vector function: 2.18399411D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.4244693299
Total CCSD energy: -109.3715978888
+--------------------------------------------+
! 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 0.4881603288 13.2835182624
2 0.5659445526 15.4001346612
3 0.6015767064 16.3697348900
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.883437559983236
@@ 1 2 -108.805653336201956
@@ 1 3 -108.770021182346412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9196 %
Double Excitation Contribution : 97.0804 %
||T1||/||T2|| : 0.1734
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 | | 0.056063 |
| 2 2 | 1 1 | 82 | | -0.099999 |
| 3 3 | 1 1 | 97 | | -0.099999 |
| 5 5 | 1 2 | 140 | | 0.040562 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.370465 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.370465 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.743433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9230
Printed all single excitations greater than 0.034174
Printed all double excitations greater than 0.197059
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0042 %
Double Excitation Contribution : 6.9958 %
||T1||/||T2|| : 3.6461
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 | | 0.946710 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.089453 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.089453 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.065647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.052899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8606 %
Double Excitation Contribution : 33.1394 %
||T1||/||T2|| : 1.4204
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 | | -0.568679 |
| 3 3 | 1 1 | 97 | | 0.568679 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338077 |
| 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.146620 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338077 |
| 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.146620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.163537
Printed all double excitations greater than 0.115134
--------------------------
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 0.4875590845 13.2671575725
2 0.5373337848 14.6215960666
3 0.6153195570 16.7436968777
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.884038804293070
@@ 1 2 -108.834264103979621
@@ 1 3 -108.756278331749527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0893 %
Double Excitation Contribution (+/-): 0.0880 % / 98.8226 %
||T1||/||T2|| : 0.1049
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 | | -0.069444 |
| 3 3 | 1 1 | 97 | | 0.069444 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.953519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.020874
Printed all double excitations greater than 0.198908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3736 %
Double Excitation Contribution (+/-): 0.3606 % / 1.2658 %
||T1||/||T2|| : 7.7772
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 | | 0.961853 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.044305 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.044305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198367
Printed all double excitations greater than 0.025506
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5117 %
Double Excitation Contribution (+/-): 1.6803 % / 0.8080 %
||T1||/||T2|| : 6.2600
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 | | 0.670161 |
| 3 3 | 1 1 | 97 | | 0.670161 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.111681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.197496
Printed all double excitations greater than 0.031549
*******************************************************************************
--------------------------
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 0.4490494273 12.2192564951
2 0.5641981557 15.3526127849
3 0.6180420295 16.8177791213
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.922548461474065
@@ 2 2 -108.807399733075599
@@ 2 3 -108.753555859309571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6689 %
Double Excitation Contribution : 28.3311 %
||T1||/||T2|| : 1.5905
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 | | 0.827611 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.106834 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.385974 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.164168 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.216868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.169315
Printed all double excitations greater than 0.106454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
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 | | 0.967812 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062938 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.043799 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.048396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5772 %
Double Excitation Contribution : 58.4228 %
||T1||/||T2|| : 0.8436
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 | | -0.462958 |
| 6 5 | 1 2 | 97 | | 0.429328 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.440111 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.155307 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.525340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.128961
Printed all double excitations greater than 0.152870
*******************************************************************************
--------------------------
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 0.3829403169 10.4203360938
2 0.5339606325 14.5298079241
3 0.5458094734 14.8522312855
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.988657571816063
@@ 2 2 -108.837637256255249
@@ 2 3 -108.825788415381382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution (+/-): 0.1905 % / 2.8222 %
||T1||/||T2|| : 5.6739
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 | | 0.962977 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.047480 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.097574 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.037536 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.060754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6213 %
Double Excitation Contribution (+/-): 10.7262 % / 64.6525 %
||T1||/||T2|| : 0.5715
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 | | -0.410373 |
| 2 1 | 1 3 | 31 | | 0.256461 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.526246 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.310201 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.552226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.099240
Printed all double excitations greater than 0.173642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3411 %
Double Excitation Contribution (+/-): 0.3351 % / 1.3238 %
||T1||/||T2|| : 7.6994
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 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.035045 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.030540 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.030955 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.043762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025760
*******************************************************************************
--------------------------
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 0.4490494273 12.2192564951
2 0.5641981557 15.3526127849
3 0.6180420295 16.8177791213
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.922548461474037
@@ 3 2 -108.807399733075584
@@ 3 3 -108.753555859309529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6689 %
Double Excitation Contribution : 28.3311 %
||T1||/||T2|| : 1.5905
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 | | 0.827611 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.164168 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.385974 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.106834 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.216868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.169315
Printed all double excitations greater than 0.106454
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
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 | | 0.967812 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.043799 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062938 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.048396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042390
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5772 %
Double Excitation Contribution : 58.4228 %
||T1||/||T2|| : 0.8436
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 | | -0.462958 |
| 7 5 | 1 2 | 97 | | 0.429328 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.440111 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.525340 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.155307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.128961
Printed all double excitations greater than 0.152870
*******************************************************************************
--------------------------
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 0.3829403169 10.4203360938
2 0.5339606325 14.5298079241
3 0.5458094734 14.8522312855
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.988657571816049
@@ 3 2 -108.837637256255235
@@ 3 3 -108.825788415381382
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9873 %
Double Excitation Contribution (+/-): 0.1905 % / 2.8222 %
||T1||/||T2|| : 5.6739
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 | | 0.962977 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.097574 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.037536 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.047480 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.060754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034714
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6213 %
Double Excitation Contribution (+/-): 10.7262 % / 64.6525 %
||T1||/||T2|| : 0.5715
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 | | -0.410373 |
| 3 1 | 1 3 | 31 | | 0.256461 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.526246 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.310201 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.552226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.099240
Printed all double excitations greater than 0.173642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3411 %
Double Excitation Contribution (+/-): 0.3351 % / 1.3238 %
||T1||/||T2|| : 7.6994
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 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.035045 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.030540 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.043762 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.030955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198334
Printed all double excitations greater than 0.025760
*******************************************************************************
--------------------------
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 0.5499871138 14.9659106653
2 0.6015766845 16.3697342943
3 0.6259902297 17.0340606519
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.821610774915285
@@ 4 2 -108.770021204236912
@@ 4 3 -108.745607659066891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.9659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0334 %
Double Excitation Contribution : 99.9666 %
||T1||/||T2|| : 0.0183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | -0.012336 |
| 2 3 | 11 1 | 50 | | -0.003688 |
| 3 2 | 4 1 | 28 | | 0.012335 |
| 3 2 | 11 1 | 35 | | 0.003688 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482795 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482807 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482808 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.003657
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.3697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.5959 %
Double Excitation Contribution : 46.4041 %
||T1||/||T2|| : 1.0747
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 | | 0.509153 |
| 3 2 | 1 1 | 25 | | 0.509153 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.367004 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.238372 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.367004 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.238372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.146418
Printed all double excitations greater than 0.136241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4519 %
Double Excitation Contribution : 25.5481 %
||T1||/||T2|| : 1.7071
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 | | -0.604042 |
| 3 2 | 1 1 | 25 | | 0.604042 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.223232 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.223232 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.223232 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.223232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.172571
Printed all double excitations greater than 0.101090
*******************************************************************************
--------------------------
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 0.4875591107 13.2671582864
2 0.5452806392 14.8378409763
3 0.6208352655 16.8937869398
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.884038778057217
@@ 4 2 -108.826317249532337
@@ 4 3 -108.750762623290413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0892 %
Double Excitation Contribution (+/-): 0.0880 % / 98.8227 %
||T1||/||T2|| : 0.1049
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 | | -0.069443 |
| 3 2 | 1 1 | 25 | | -0.069443 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.486379 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467140 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.486379 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.467140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.020873
Printed all double excitations greater than 0.198908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.3188 %
Double Excitation Contribution (+/-): 0.2261 % / 92.4551 %
||T1||/||T2|| : 0.2810
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 | | 0.185512 |
| 3 2 | 1 1 | 25 | | -0.185512 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.492537 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.431060 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.492537 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.431060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.054107
Printed all double excitations greater than 0.192542
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9467 %
Double Excitation Contribution (+/-): 0.6914 % / 14.3619 %
||T1||/||T2|| : 2.3755
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 | | -0.643877 |
| 3 2 | 1 1 | 25 | | 0.643877 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.104971 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.116673 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.203900 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.116673 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.203900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.184333
Printed all double excitations greater than 0.077597
*******************************************************************************
--------------------------
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 0.2607431036 7.0951807733
2 0.4432214974 12.0606704549
3 0.5743301623 15.6283187086
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.110854785119145
@@ 5 2 -108.928376391395147
@@ 5 3 -108.797267726501261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9552 %
Double Excitation Contribution : 4.0448 %
||T1||/||T2|| : 4.8706
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 | | 0.682642 |
| 7 3 | 1 1 | 101 | | -0.682642 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.043455 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.043455 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.048904 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049371 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.048904 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2359 %
Double Excitation Contribution : 3.7641 %
||T1||/||T2|| : 5.0564
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 | | -0.245653 |
| 5 1 | 2 3 | 58 | | -0.315358 |
| 5 1 | 3 3 | 59 | | -0.271185 |
| 6 2 | 1 1 | 85 | | 0.591338 |
| 7 3 | 1 1 | 101 | | 0.591338 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049018 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.049018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196200
Printed all double excitations greater than 0.038802
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2189 %
Double Excitation Contribution : 5.7811 %
||T1||/||T2|| : 4.0371
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 | | 0.919092 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.060819 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.048289 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.078510 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.078510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.194133
Printed all double excitations greater than 0.048088
*******************************************************************************
--------------------------
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 0.1448302170 3.9410306789
2 0.1964845483 5.3466165357
3 0.5225963366 14.2205697011
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.226767671801113
@@ 5 2 -109.175113340437349
@@ 5 3 -108.849001552190316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4039 %
Double Excitation Contribution (+/-): 0.1697 % / 0.4264 %
||T1||/||T2|| : 12.9137
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 | | 0.686507 |
| 7 3 | 1 1 | 101 | | 0.686507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003260 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003242 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003753 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004566 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003789 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.003850 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003229 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003753 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004566 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003789 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003850 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003229 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003260 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | -0.003242 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004108 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.005573 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003537 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003927 |
| 1 2 5 2 | 2 2 1 1 | 118 83 | (+) 14058 | -0.003098 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003207 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.008178 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.003990 |
| 5 3 1 3 | 14 3 3 1 | 70 99 | (+) 16730 | 0.003098 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003927 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003207 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003990 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003683 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.006276 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.005573 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009826 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006071 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003537 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004503 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.008178 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004108 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006658 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005139 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | -0.003096 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | -0.003096 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004195 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009800 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003835 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003173 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005572 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009800 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003173 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005572 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005783 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003721 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004431 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003192 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.003959 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005161 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003608 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.003751 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005783 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003557 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003721 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.009611 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003451 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005176 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004090 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005929 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.007872 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010101 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006939 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006524 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003838 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003492 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010101 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.006939 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003209 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.003849 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004195 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009800 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003173 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005572 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009800 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003835 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003173 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005572 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004431 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003192 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003959 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005161 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005783 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003721 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003608 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003751 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005783 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003557 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003721 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010101 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.006939 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005176 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004090 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006524 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003838 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003492 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006939 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009611 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003451 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005929 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.007872 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010101 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003209 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003849 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.003098 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.003098 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.006276 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009826 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006071 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004503 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006658 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005139 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199403
Printed all double excitations greater than 0.003088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3283 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5738 %
||T1||/||T2|| : 12.1606
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 | | -0.689910 |
| 7 3 | 1 1 | 101 | | 0.689910 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003450 |
| 5 1 1 1 | 9 4 1 2 | 9 31 | (-) 5109 | -0.003356 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003788 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004591 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003769 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003854 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | -0.003309 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003788 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004591 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003769 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003854 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003309 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | 0.003450 |
| 1 1 5 1 | 21 3 2 2 | 164 30 | (-) 5094 | 0.003356 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003667 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.011379 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013920 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.009237 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.006394 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003351 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009470 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006812 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003774 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.004910 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003924 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003590 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.003829 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007718 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003890 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003351 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003774 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003890 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.004910 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003590 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.003829 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.011379 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003550 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013920 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.009237 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.006394 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.007718 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003667 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009470 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006812 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003924 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004299 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010019 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.003896 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003450 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005617 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003793 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004169 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003329 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003977 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005040 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003962 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003690 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005486 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003564 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003606 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.009998 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003486 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005114 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004020 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004587 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.006192 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.008186 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009993 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.006874 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003402 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003828 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004299 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003793 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010019 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003896 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003450 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005617 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004169 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003329 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003977 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005040 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003962 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003690 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005486 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003564 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003606 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003402 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005114 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004587 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004020 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006874 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.009998 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003486 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006192 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.008186 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009993 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003828 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.004691 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005251 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.005956 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005680 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004329 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.005816 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.004691 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005251 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.005956 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003550 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005680 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004329 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.005816 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3077 %
Double Excitation Contribution (+/-): 0.2948 % / 1.3975 %
||T1||/||T2|| : 7.6218
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 | | 0.865220 |
| 5 1 | 2 3 | 58 | | 0.325647 |
| 5 1 | 3 3 | 59 | | 0.341463 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.037762 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.037762 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027221 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.198300
Printed all double excitations greater than 0.026018
*******************************************************************************
--------------------------
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 0.2535648737 6.8998512005
2 0.5672339571 15.4352211427
3 0.7041588591 19.1611372601
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.118033015057549
@@ 6 2 -108.804363931691242
@@ 6 3 -108.667439029647568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3143 %
Double Excitation Contribution : 5.6857 %
||T1||/||T2|| : 4.0728
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 | | 0.955471 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.081370 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133153 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.049632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2858 %
Double Excitation Contribution : 4.7142 %
||T1||/||T2|| : 4.4958
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 | | 0.898981 |
| 5 2 | 2 1 | 50 | | 0.228485 |
| 5 2 | 3 1 | 51 | | 0.284263 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.044686 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.067301 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.051161 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3024 %
Double Excitation Contribution : 7.6976 %
||T1||/||T2|| : 3.4628
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 | | 0.335407 |
| 5 2 | 2 1 | 50 | | -0.784748 |
| 5 2 | 3 1 | 51 | | -0.388330 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.100159 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.125502 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.063377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055489
*******************************************************************************
--------------------------
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 0.2092935983 5.6951685162
2 0.5339043727 14.5282770182
3 0.6824708963 18.5709777709
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.162304290455154
@@ 6 2 -108.837693516011754
@@ 6 3 -108.689126992473930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7109 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0594 %
||T1||/||T2|| : 8.7507
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.047897 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031114 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.025007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8897 %
Double Excitation Contribution (+/-): 0.1792 % / 0.9312 %
||T1||/||T2|| : 9.4373
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 | | 0.839649 |
| 5 2 | 2 1 | 50 | | 0.336608 |
| 5 2 | 3 1 | 51 | | 0.386876 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.030328 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.026298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.2248 % / 1.3830 %
||T1||/||T2|| : 7.8228
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 | | -0.474137 |
| 5 2 | 2 1 | 50 | | 0.733088 |
| 5 2 | 3 1 | 51 | | 0.371566 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.033143 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.026246 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.031591 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.035756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
*******************************************************************************
--------------------------
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 0.2535648737 6.8998512005
2 0.5672339571 15.4352211427
3 0.7041588591 19.1611372601
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.118033015057534
@@ 7 2 -108.804363931691228
@@ 7 3 -108.667439029647554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3143 %
Double Excitation Contribution : 5.6857 %
||T1||/||T2|| : 4.0728
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 | | 0.955471 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.052444 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133153 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.081370 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2858 %
Double Excitation Contribution : 4.7142 %
||T1||/||T2|| : 4.4958
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 | | 0.898981 |
| 5 3 | 2 1 | 58 | | 0.228485 |
| 5 3 | 3 1 | 59 | | 0.284263 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.044686 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.067301 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.051161 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195229
Printed all double excitations greater than 0.043424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3024 %
Double Excitation Contribution : 7.6976 %
||T1||/||T2|| : 3.4628
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 | | 0.335407 |
| 5 3 | 2 1 | 58 | | -0.784748 |
| 5 3 | 3 1 | 59 | | -0.388330 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.100159 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.125502 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.063377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055489
*******************************************************************************
--------------------------
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 0.2092935983 5.6951685162
2 0.5339043727 14.5282770182
3 0.6824708963 18.5709777710
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.162304290455154
@@ 7 2 -108.837693516011740
@@ 7 3 -108.689126992473916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7109 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0594 %
||T1||/||T2|| : 8.7507
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 | | 0.974740 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031114 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.025007 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.047897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8897 %
Double Excitation Contribution (+/-): 0.1792 % / 0.9312 %
||T1||/||T2|| : 9.4373
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 | | 0.839649 |
| 5 3 | 2 1 | 58 | | 0.336608 |
| 5 3 | 3 1 | 59 | | 0.386876 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.030328 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.026298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3922 %
Double Excitation Contribution (+/-): 0.2248 % / 1.3830 %
||T1||/||T2|| : 7.8228
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 | | -0.474137 |
| 5 3 | 2 1 | 58 | | 0.733088 |
| 5 3 | 3 1 | 59 | | 0.371566 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.031591 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.033143 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.026246 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.035756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.198386
Printed all double excitations greater than 0.025360
*******************************************************************************
--------------------------
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 0.2405755290 6.5463931499
2 0.2607432642 7.0951851415
3 0.7540353419 20.5183453973
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.131022359805328
@@ 8 2 -109.110854624587589
@@ 8 3 -108.617562546822711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1508 %
Double Excitation Contribution : 2.8492 %
||T1||/||T2|| : 5.8393
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 | | 0.685288 |
| 7 2 | 1 1 | 25 | | -0.685288 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.006883 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008836 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | -0.007047 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.006883 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008836 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | 0.007047 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007383 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007383 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.012007 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008089 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009720 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007972 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010595 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025890 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.016177 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.014965 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.010989 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.008116 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.018934 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.022352 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.015745 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.010989 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.009187 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011790 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008452 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010595 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.018934 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.022352 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.015745 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.010989 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.009187 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025890 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.016177 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.014965 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.010989 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.008116 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011790 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008452 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009720 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007972 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.012007 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008089 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008569 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.019771 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011022 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.019771 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011022 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.007717 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.006762 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008205 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.009887 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.011308 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.011308 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009369 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009369 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.020536 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.020536 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013966 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.013966 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008175 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008569 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.019771 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011022 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.019771 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011022 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.011308 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.007717 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.006762 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008205 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.009887 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.011308 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.020536 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009369 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009369 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.013966 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013966 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.020536 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008175 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010595 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.013325 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.013446 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | -0.008812 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.010989 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007067 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012195 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008661 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014483 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008778 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011790 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008452 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007759 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007239 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.019621 |
| 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | -0.009593 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.010989 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008138 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007605 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010595 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.019621 |
| 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.009593 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.010989 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008138 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011790 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.013325 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.013446 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.008812 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.010989 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007067 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008452 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007759 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014483 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008778 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007605 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012195 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008661 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.006752
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9552 %
Double Excitation Contribution : 4.0448 %
||T1||/||T2|| : 4.8707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 41 | | 0.682640 |
| 7 2 | 1 1 | 25 | | 0.682640 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.048903 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049372 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.048903 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195913
Printed all double excitations greater than 0.040223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8849 %
Double Excitation Contribution : 9.1151 %
||T1||/||T2|| : 3.1577
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 | | 0.660912 |
| 7 2 | 2 1 | 26 | | 0.660977 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.068594 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.080724 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.080730 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.068588 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.092589 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.073469 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.073463 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.092583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.190667
Printed all double excitations greater than 0.060382
*******************************************************************************
--------------------------
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 0.1964839445 5.3466001036
2 0.2321392657 6.3168307499
3 0.7510950650 20.4383363927
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.175113944306986
@@ 8 2 -109.139458623032240
@@ 8 3 -108.620502823729296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3283 %
Double Excitation Contribution (+/-): 0.0979 % / 0.5738 %
||T1||/||T2|| : 12.1604
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 | | 0.689908 |
| 7 2 | 1 1 | 25 | | 0.689908 |
+-----------------------------------------------------------------------------+
| 6 4 2 1 | 1 5 1 2 | 85 13 | (-) 2125 | -0.003450 |
| 6 4 2 1 | 3 5 1 2 | 87 13 | (-) 2127 | -0.003357 |
| 6 4 2 1 | 16 5 1 2 | 100 13 | (-) 2140 | -0.003450 |
| 7 4 3 1 | 2 5 1 2 | 102 13 | (-) 2142 | -0.003357 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003788 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004590 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003769 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003788 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004590 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003769 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003854 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003854 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005489 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004015 |
| 1 3 5 2 | 4 1 2 1 | 147 25 | (-) 4227 | 0.003309 |
| 1 3 5 2 | 19 1 2 1 | 162 25 | (-) 4242 | 0.003309 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.007191 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.007030 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005284 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011910 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008682 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007621 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.004184 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011910 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003549 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008682 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007621 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.004184 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.007191 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.007030 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005284 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005489 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004015 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004299 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010020 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003450 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005617 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003793 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003896 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004168 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003329 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.003978 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005041 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005485 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003606 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003966 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.003689 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003564 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.009997 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003486 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005114 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004020 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004587 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003402 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006190 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.008186 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004329 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.009993 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.006874 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003828 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004299 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003793 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003896 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010020 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003450 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005617 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005485 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003606 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004168 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003329 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.003978 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005041 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003966 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.003689 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003564 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.009993 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005114 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004587 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004020 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003402 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.006874 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.009997 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003486 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006190 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.008186 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004329 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003828 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004692 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005252 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.005419 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.005558 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.003652 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005680 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003590 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006666 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004099 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.003351 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005817 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004192 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.003891 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003463 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006571 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003774 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004692 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005252 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006571 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.003351 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005817 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | -0.005419 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003549 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.005558 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.003652 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005680 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004192 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.003891 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006666 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004099 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003774 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003590 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199327
Printed all double excitations greater than 0.003278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9372 %
Double Excitation Contribution (+/-): 0.1181 % / 0.9447 %
||T1||/||T2|| : 9.6485
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 | | -0.691230 |
| 7 2 | 1 1 | 25 | | 0.691230 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.024411 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.024772 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.024411 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.024772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198934
Printed all double excitations greater than 0.020618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6763 %
Double Excitation Contribution (+/-): 0.2318 % / 2.0920 %
||T1||/||T2|| : 6.4834
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 | | 0.680642 |
| 7 2 | 2 1 | 26 | | 0.680625 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.039342 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.039341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
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 : -109.3715978887597231
Iter. 1: Coupled cluster CC3 energy : -109.4125007730554699
Iter. 2: Coupled cluster CC3 energy : -109.4049966856256191
Iter. 3: Coupled cluster CC3 energy : -109.4063779316446698
Iter. 4: Coupled cluster CC3 energy : -109.4066118235811587
Iter. 5: Coupled cluster CC3 energy : -109.4067041969829290
Iter. 6: Coupled cluster CC3 energy : -109.4067477390088925
Iter. 7: Coupled cluster CC3 energy : -109.4067633074890722
Iter. 8: Coupled cluster CC3 energy : -109.4067653227243255
Iter. 9: Coupled cluster CC3 energy : -109.4067660410747465
Iter. 10: Coupled cluster CC3 energy : -109.4067660637282557
Iter. 11: Coupled cluster CC3 energy : -109.4067662714626863
Iter. 12: Coupled cluster CC3 energy : -109.4067662785511175
CC3 energy converged to within 0.10D-07 is -109.406766278551
Final 2-norm of the CC vector function: 3.54657736D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.3715978888
Total CC3 energy: -109.4067662786
+--------------------------------------------+
! 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= 0.601577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3935451971 10.7089095615
2 0.5200893134 14.1523501314
3 0.5355042365 14.5718115244
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.013221081480310
@@ 1 2 -108.886676965114347
@@ 1 3 -108.871262042091018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3816 %
Double Excitation Contribution : 98.6184 %
||T1||/||T2|| : 0.1184
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 | | 0.039772 |
| 2 2 | 1 1 | 82 | | -0.068271 |
| 3 3 | 1 1 | 97 | | -0.068271 |
| 5 5 | 1 2 | 140 | | 0.024092 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363123 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363123 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.023508
Printed all double excitations greater than 0.198614
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1127 %
Double Excitation Contribution : 98.8873 %
||T1||/||T2|| : 0.1061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.039423 |
| 2 2 | 1 1 | 82 | | 0.063367 |
| 3 3 | 1 1 | 97 | | -0.063367 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.396158 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.396158 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.489496 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.489496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8959
Printed all single excitations greater than 0.021097
Printed all double excitations greater than 0.198884
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2551 %
Double Excitation Contribution : 87.7449 %
||T1||/||T2|| : 0.3737
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 | | -0.236882 |
| 3 3 | 1 1 | 97 | | 0.236882 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.338725 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.338725 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.237258 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.237258 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.450965 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.450965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.070015
Printed all double excitations greater than 0.187345
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= 0.535504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395598 10.764782
2 0.523076 14.233609
3 0.537399 14.623365
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= 0.537399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395544 10.763287
2 0.522995 14.231418
3 0.537349 14.622004
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.869417496400160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3972 %
Double Excitation Contribution : 98.6028 %
||T1||/||T2|| : 0.1190
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 | | 0.039607 |
| 2 2 | 1 1 | 82 | | -0.068734 |
| 3 3 | 1 1 | 97 | | -0.068734 |
| 5 5 | 1 2 | 140 | | 0.024349 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363199 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363199 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.023641
Printed all double excitations greater than 0.198598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1864 %
Double Excitation Contribution : 98.8136 %
||T1||/||T2|| : 0.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.038928 |
| 2 2 | 1 1 | 82 | | 0.066235 |
| 3 3 | 1 1 | 97 | | -0.066235 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.386497 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.386497 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.496230 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.496230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8953
Printed all single excitations greater than 0.021784
Printed all double excitations greater than 0.198810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.1963 %
Double Excitation Contribution : 86.8037 %
||T1||/||T2|| : 0.3899
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 | | -0.246119 |
| 3 3 | 1 1 | 97 | | 0.246119 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.345623 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.345623 |
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | 0.231529 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | -0.231529 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.443580 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.443580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9278
Printed all single excitations greater than 0.072653
Printed all double excitations greater than 0.186337
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= 0.522995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395976 10.775057
2 0.523621 14.248448
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= 0.523621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.395958 10.774568
2 0.523595 14.247756
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.883170865469324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3988 %
Double Excitation Contribution : 98.6012 %
||T1||/||T2|| : 0.1191
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 | | 0.039587 |
| 2 2 | 1 1 | 82 | | -0.068777 |
| 3 3 | 1 1 | 97 | | -0.068777 |
| 5 5 | 1 2 | 140 | | 0.024365 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363212 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363212 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.756401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9207
Printed all single excitations greater than 0.023654
Printed all double excitations greater than 0.198596
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2062 %
Double Excitation Contribution : 98.7938 %
||T1||/||T2|| : 0.1105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.038847 |
| 2 2 | 1 1 | 82 | | 0.066957 |
| 3 3 | 1 1 | 97 | | -0.066957 |
+-----------------------------------------------------------------------------+
| 6 6 1 1 | 1 1 3 3 | 33 33 | 44265 | -0.384729 |
| 7 7 1 1 | 1 1 3 3 | 33 33 | 50820 | 0.384729 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.497256 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.497256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.021965
Printed all double excitations greater than 0.198790
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.395958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399653 10.875102
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399554 10.872430
Converged root to diff. 0.000098 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.007211816500003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4279 %
Double Excitation Contribution : 98.5721 %
||T1||/||T2|| : 0.1204
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 | | 0.039299 |
| 2 2 | 1 1 | 82 | | -0.069626 |
| 3 3 | 1 1 | 97 | | -0.069626 |
| 5 5 | 1 2 | 140 | | 0.024838 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.363385 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.363385 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.755861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9205
Printed all single excitations greater than 0.023899
Printed all double excitations greater than 0.198567
--------------------------
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= 0.615320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3957341320 10.7684735115
2 0.5260690471 14.3150669622
3 0.5635718550 15.3355702751
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.011032146526290
@@ 1 2 -108.880697231428201
@@ 1 3 -108.843194423597595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5284 %
Double Excitation Contribution (+/-): 0.0751 % / 99.3966 %
||T1||/||T2|| : 0.0729
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 | | -0.046814 |
| 3 3 | 1 1 | 97 | | 0.046814 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.014538
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8641 %
Double Excitation Contribution (+/-): 0.4666 % / 1.6693 %
||T1||/||T2|| : 6.7690
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 | | 0.959477 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049861 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.197853
Printed all double excitations greater than 0.029229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.7011 %
Double Excitation Contribution (+/-): 59.7310 % / 5.5679 %
||T1||/||T2|| : 0.7290
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 | | 0.394112 |
| 3 3 | 1 1 | 97 | | 0.394120 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.736112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.117815
Printed all double excitations greater than 0.161615
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= 0.563572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397313 10.811435
2 0.526401 14.324087
3 0.565358 15.384181
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= 0.565358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.397259 10.809976
2 0.526396 14.323956
3 0.565322 15.383191
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.841444381080578
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5311 %
Double Excitation Contribution (+/-): 0.0751 % / 99.3939 %
||T1||/||T2|| : 0.0731
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 | | -0.046944 |
| 3 3 | 1 1 | 97 | | 0.046944 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.014575
Printed all double excitations greater than 0.199468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8763 %
Double Excitation Contribution (+/-): 0.4639 % / 1.6599 %
||T1||/||T2|| : 6.7887
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 | | 0.959621 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049713 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197865
Printed all double excitations greater than 0.029146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1544 %
Double Excitation Contribution (+/-): 57.4774 % / 5.3682 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.408483 |
| 3 3 | 1 1 | 97 | | 0.408490 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.722044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9247
Printed all single excitations greater than 0.121909
Printed all double excitations greater than 0.158550
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= 0.526396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398414 10.841408
2 0.526637 14.330523
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= 0.526637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398407 10.841216
2 0.526636 14.330506
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.880129868239294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5340 %
Double Excitation Contribution (+/-): 0.0750 % / 99.3910 %
||T1||/||T2|| : 0.0733
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 | | -0.047086 |
| 3 3 | 1 1 | 97 | | 0.047086 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.014615
Printed all double excitations greater than 0.199465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8844 %
Double Excitation Contribution (+/-): 0.4620 % / 1.6536 %
||T1||/||T2|| : 6.8021
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 | | 0.959698 |
+-----------------------------------------------------------------------------+
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.049604 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.049604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197873
Printed all double excitations greater than 0.029090
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.402012 10.939294
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.402012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401914 10.936644
Converged root to diff. 0.000097 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.004851994219052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5451 %
Double Excitation Contribution (+/-): 0.0750 % / 99.3799 %
||T1||/||T2|| : 0.0740
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 | | -0.047633 |
| 3 3 | 1 1 | 97 | | 0.047633 |
+-----------------------------------------------------------------------------+
| 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.955330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.014766
Printed all double excitations greater than 0.199454
*******************************************************************************
--------------------------
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= 0.618042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4038390715 10.9890201333
2 0.5246739656 14.2771048626
3 0.5403668430 14.7041297779
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.002927207060395
@@ 2 2 -108.882092312963152
@@ 2 3 -108.866399435597870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2062 %
Double Excitation Contribution : 60.7938 %
||T1||/||T2|| : 0.8031
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 | | 0.608366 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.572384 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.216674 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.401210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.125230
Printed all double excitations greater than 0.155941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6488 %
Double Excitation Contribution : 60.3512 %
||T1||/||T2|| : 0.8105
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 | | 0.613100 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.478968 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.535906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.125935
Printed all double excitations greater than 0.155372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7726 %
Double Excitation Contribution : 11.2274 %
||T1||/||T2|| : 2.8119
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 | | 0.916966 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075015 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.135481 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.076074 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.174883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.188438
Printed all double excitations greater than 0.067015
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= 0.540367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405886 11.044726
2 0.527123 14.343757
3 0.541726 14.741111
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= 0.541726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405847 11.043669
2 0.527094 14.342969
3 0.541706 14.740564
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 -108.865060493120552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2744 %
Double Excitation Contribution : 59.7256 %
||T1||/||T2|| : 0.8212
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 | | 0.616746 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.567467 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215246 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.395963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.126924
Printed all double excitations greater than 0.154565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8625 %
Double Excitation Contribution : 60.1375 %
||T1||/||T2|| : 0.8142
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 | | 0.614825 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.467315 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.541453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.126274
Printed all double excitations greater than 0.155097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5703 %
Double Excitation Contribution : 10.4297 %
||T1||/||T2|| : 2.9305
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 | | 0.922897 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.075044 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.128694 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.069126 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.161472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189283
Printed all double excitations greater than 0.064590
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= 0.527094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406220 11.053812
2 0.527529 14.354805
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= 0.527529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406208 11.053480
2 0.527520 14.354555
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.879246080969608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4636 %
Double Excitation Contribution : 59.5364 %
||T1||/||T2|| : 0.8244
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 | | 0.618222 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.566623 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.215008 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.394980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.127222
Printed all double excitations greater than 0.154320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8744 %
Double Excitation Contribution : 60.1256 %
||T1||/||T2|| : 0.8144
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 | | 0.614910 |
+-----------------------------------------------------------------------------+
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.465480 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.542407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.126292
Printed all double excitations greater than 0.155081
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409068 11.131295
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409007 11.129653
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.997759055750990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9810 %
Double Excitation Contribution : 58.0190 %
||T1||/||T2|| : 0.8506
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 | | 0.629916 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.559584 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.213029 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.387317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.129585
Printed all double excitations greater than 0.152340
*******************************************************************************
--------------------------
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= 0.545809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3726162375 10.1394036018
2 0.4225651625 11.4985829899
3 0.4750308726 12.9262475869
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.034150041038473
@@ 2 2 -108.984201116074885
@@ 2 3 -108.931735405915916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0270 %
Double Excitation Contribution (+/-): 0.1726 % / 7.8004 %
||T1||/||T2|| : 3.3974
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 | | 0.938154 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.176968 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.163418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6603 %
Double Excitation Contribution (+/-): 19.0075 % / 75.3322 %
||T1||/||T2|| : 0.2449
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 | | -0.049827 |
| 2 1 | 1 3 | 31 | | 0.151319 |
| 6 5 | 1 2 | 97 | | 0.151269 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591438 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.416694 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.557146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.047583
Printed all double excitations greater than 0.194257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8054 %
Double Excitation Contribution (+/-): 30.1178 % / 40.0768 %
||T1||/||T2|| : 0.6516
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 | | 0.523903 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.527927 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.408634 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.435851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.109189
Printed all double excitations greater than 0.167564
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= 0.475031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373310 10.158287
2 0.425411 11.576030
3 0.478026 13.007758
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= 0.478026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373283 10.157539
2 0.425294 11.572851
3 0.477903 13.004405
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= 0.477903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373283 10.157551
2 0.425299 11.572977
3 0.477908 13.004541
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.928858187528704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3255 %
Double Excitation Contribution (+/-): 0.1733 % / 7.5011 %
||T1||/||T2|| : 3.4685
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 | | 0.939700 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.173676 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.158333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6078 %
Double Excitation Contribution (+/-): 18.6982 % / 75.6940 %
||T1||/||T2|| : 0.2437
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 | | -0.051157 |
| 2 1 | 1 3 | 31 | | 0.154054 |
| 6 5 | 1 2 | 97 | | 0.146275 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.591072 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.413174 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.561766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.047362
Printed all double excitations greater than 0.194311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5387 %
Double Excitation Contribution (+/-): 30.6213 % / 40.8400 %
||T1||/||T2|| : 0.6319
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 | | 0.511860 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.532209 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.416404 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.437224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.106843
Printed all double excitations greater than 0.169070
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= 0.425299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373764 10.170647
2 0.427318 11.627920
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= 0.427318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373762 10.170582
2 0.427243 11.625865
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.979523591350301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5301 %
Double Excitation Contribution (+/-): 0.1740 % / 7.2959 %
||T1||/||T2|| : 3.5195
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 | | 0.940757 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.171342 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.154811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5809 %
Double Excitation Contribution (+/-): 18.4826 % / 75.9365 %
||T1||/||T2|| : 0.2431
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 | | -0.052137 |
| 2 1 | 1 3 | 31 | | 0.155944 |
| 6 5 | 1 2 | 97 | | 0.142960 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.590859 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.410700 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.564844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.047248
Printed all double excitations greater than 0.194339
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374216 10.182935
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374216 10.182937
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.032550208040135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7164 %
Double Excitation Contribution (+/-): 0.1752 % / 7.1084 %
||T1||/||T2|| : 3.5678
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 | | 0.941723 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.169145 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.151597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053976
*******************************************************************************
--------------------------
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= 0.618042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4038390715 10.9890201333
2 0.5246739656 14.2771048626
3 0.5403668430 14.7041297779
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.002927207060395
@@ 3 2 -108.882092312963152
@@ 3 3 -108.866399435597870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.2062 %
Double Excitation Contribution : 60.7938 %
||T1||/||T2|| : 0.8031
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 | | 0.608366 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.216674 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.572384 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.401210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.125230
Printed all double excitations greater than 0.155941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.6488 %
Double Excitation Contribution : 60.3512 %
||T1||/||T2|| : 0.8105
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 | | 0.613100 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.535906 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.478968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.125935
Printed all double excitations greater than 0.155372
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7726 %
Double Excitation Contribution : 11.2274 %
||T1||/||T2|| : 2.8119
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 | | 0.916966 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075015 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.076074 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.135481 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.174883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.188438
Printed all double excitations greater than 0.067015
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= 0.540367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405886 11.044726
2 0.527123 14.343757
3 0.541726 14.741111
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= 0.541726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405847 11.043669
2 0.527094 14.342969
3 0.541706 14.740564
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 -108.865060493120552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2744 %
Double Excitation Contribution : 59.7256 %
||T1||/||T2|| : 0.8212
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 | | 0.616746 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215246 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.567467 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.395963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.126924
Printed all double excitations greater than 0.154565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8625 %
Double Excitation Contribution : 60.1375 %
||T1||/||T2|| : 0.8142
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 | | 0.614825 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.541453 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.467315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.126274
Printed all double excitations greater than 0.155097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5703 %
Double Excitation Contribution : 10.4297 %
||T1||/||T2|| : 2.9305
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 | | 0.922897 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.075044 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.069126 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.128694 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.161472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189283
Printed all double excitations greater than 0.064590
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= 0.527094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406220 11.053812
2 0.527529 14.354805
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= 0.527529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.406208 11.053480
2 0.527520 14.354555
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.879246080969622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4636 %
Double Excitation Contribution : 59.5364 %
||T1||/||T2|| : 0.8244
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 | | 0.618222 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.215008 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.566623 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.394980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.127222
Printed all double excitations greater than 0.154320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.8744 %
Double Excitation Contribution : 60.1256 %
||T1||/||T2|| : 0.8144
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 | | 0.614910 |
+-----------------------------------------------------------------------------+
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.542407 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.465480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9429
Printed all single excitations greater than 0.126292
Printed all double excitations greater than 0.155081
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.406208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409068 11.131295
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.409068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.409007 11.129653
Converged root to diff. 0.000060 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.997759055750990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9810 %
Double Excitation Contribution : 58.0190 %
||T1||/||T2|| : 0.8506
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 | | 0.629916 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.213029 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.559584 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.387317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.129585
Printed all double excitations greater than 0.152340
*******************************************************************************
--------------------------
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= 0.545809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3726162375 10.1394036018
2 0.4225651625 11.4985829899
3 0.4750308726 12.9262475869
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.034150041038473
@@ 3 2 -108.984201116074885
@@ 3 3 -108.931735405915916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0270 %
Double Excitation Contribution (+/-): 0.1726 % / 7.8004 %
||T1||/||T2|| : 3.3974
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 | | 0.938154 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.176968 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.163418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191861
Printed all double excitations greater than 0.056473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6603 %
Double Excitation Contribution (+/-): 19.0075 % / 75.3322 %
||T1||/||T2|| : 0.2449
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 | | -0.049827 |
| 3 1 | 1 3 | 31 | | 0.151319 |
| 7 5 | 1 2 | 97 | | 0.151269 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591438 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.416694 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.557146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.047583
Printed all double excitations greater than 0.194257
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.8054 %
Double Excitation Contribution (+/-): 30.1178 % / 40.0768 %
||T1||/||T2|| : 0.6516
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 | | 0.523903 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408634 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.527927 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.435851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.109189
Printed all double excitations greater than 0.167564
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= 0.475031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373310 10.158287
2 0.425411 11.576030
3 0.478026 13.007758
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= 0.478026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373283 10.157539
2 0.425294 11.572851
3 0.477903 13.004405
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= 0.477903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373283 10.157551
2 0.425299 11.572977
3 0.477908 13.004541
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.928858187528704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3255 %
Double Excitation Contribution (+/-): 0.1733 % / 7.5011 %
||T1||/||T2|| : 3.4685
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 | | 0.939700 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.173676 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.158333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.192172
Printed all double excitations greater than 0.055406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.6078 %
Double Excitation Contribution (+/-): 18.6982 % / 75.6940 %
||T1||/||T2|| : 0.2437
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 | | -0.051157 |
| 3 1 | 1 3 | 31 | | 0.154054 |
| 7 5 | 1 2 | 97 | | 0.146275 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.591072 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.413174 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.561766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.047362
Printed all double excitations greater than 0.194311
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5387 %
Double Excitation Contribution (+/-): 30.6213 % / 40.8400 %
||T1||/||T2|| : 0.6319
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 | | 0.511860 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.416404 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.532209 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.437224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.106843
Printed all double excitations greater than 0.169070
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= 0.425299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373764 10.170647
2 0.427318 11.627920
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= 0.427318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.373762 10.170582
2 0.427243 11.625865
Converged root to diff. 0.000076 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.979523591350301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5301 %
Double Excitation Contribution (+/-): 0.1740 % / 7.2959 %
||T1||/||T2|| : 3.5195
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 | | 0.940757 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.171342 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.154811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5809 %
Double Excitation Contribution (+/-): 18.4826 % / 75.9365 %
||T1||/||T2|| : 0.2431
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 | | -0.052137 |
| 3 1 | 1 3 | 31 | | 0.155944 |
| 7 5 | 1 2 | 97 | | 0.142960 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.590859 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.410700 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.564844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.047248
Printed all double excitations greater than 0.194339
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.373762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374216 10.182935
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.374216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.374216 10.182937
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.032550208040135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7164 %
Double Excitation Contribution (+/-): 0.1752 % / 7.1084 %
||T1||/||T2|| : 3.5678
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 | | 0.941723 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.169145 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.151597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.192579
Printed all double excitations greater than 0.053976
*******************************************************************************
--------------------------
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= 0.625990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4617117299 12.5638152758
2 0.5189358750 14.1209634748
3 0.5347788899 14.5520738412
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.945054548679309
@@ 4 2 -108.887830403555839
@@ 4 3 -108.871987388622330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0294 %
Double Excitation Contribution : 99.9706 %
||T1||/||T2|| : 0.0171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | -0.011503 |
| 2 3 | 11 1 | 50 | | -0.003655 |
| 3 2 | 4 1 | 28 | | 0.011503 |
| 3 2 | 11 1 | 35 | | 0.003655 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482567 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482567 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482567 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.003429
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5796 %
Double Excitation Contribution : 99.4204 %
||T1||/||T2|| : 0.0764
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 | | -0.045512 |
| 3 2 | 1 1 | 25 | | -0.045512 |
| 4 1 | 1 3 | 17 | | -0.028931 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.584326 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.213097 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.498453 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.213097 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.498453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.015227
Printed all double excitations greater than 0.199420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7445 %
Double Excitation Contribution : 93.2555 %
||T1||/||T2|| : 0.2689
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 | | 0.175642 |
| 3 2 | 1 1 | 25 | | 0.175642 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.360411 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.594538 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.594538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.051940
Printed all double excitations greater than 0.193138
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= 0.534779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464305 12.634395
2 0.523108 14.234495
3 0.537419 14.623919
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= 0.537419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464232 12.632403
2 0.522993 14.231371
3 0.537345 14.621903
Converged root to diff. 0.000074 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.869421212327580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | -0.011521 |
| 2 3 | 11 1 | 50 | | -0.003657 |
| 3 2 | 4 1 | 28 | | 0.011521 |
| 3 2 | 11 1 | 35 | | 0.003657 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482490 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482490 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482490 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.003434
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6355 %
Double Excitation Contribution : 99.3645 %
||T1||/||T2|| : 0.0800
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 | | -0.048491 |
| 3 2 | 1 1 | 25 | | -0.048491 |
| 4 1 | 1 3 | 17 | | -0.028457 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.565083 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219135 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.506365 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219135 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.506365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.015944
Printed all double excitations greater than 0.199363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.5447 %
Double Excitation Contribution : 92.4553 %
||T1||/||T2|| : 0.2857
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 | | 0.186100 |
| 3 2 | 1 1 | 25 | | 0.186100 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.349782 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.596449 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.596449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.054935
Printed all double excitations greater than 0.192307
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= 0.522993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464630 12.643222
2 0.523620 14.248432
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= 0.523620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.464613 12.642753
2 0.523593 14.247702
Converged root to diff. 0.000027 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.883172830246451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0295 %
Double Excitation Contribution : 99.9705 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | -0.011522 |
| 2 3 | 11 1 | 50 | | -0.003658 |
| 3 2 | 4 1 | 28 | | 0.011522 |
| 3 2 | 11 1 | 35 | | 0.003658 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482483 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482483 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482483 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.003434
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6454 %
Double Excitation Contribution : 99.3546 %
||T1||/||T2|| : 0.0806
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 | | -0.048984 |
| 3 2 | 1 1 | 25 | | -0.048984 |
| 4 1 | 1 3 | 17 | | -0.028404 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.562591 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.219643 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.507443 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.219643 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.507443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.016067
Printed all double excitations greater than 0.199354
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.464613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466201 12.685971
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.466201
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.466159 12.684824
Converged root to diff. 0.000042 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.940607561828870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0296 %
Double Excitation Contribution : 99.9704 %
||T1||/||T2|| : 0.0172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 4 1 | 43 | | -0.011537 |
| 2 3 | 11 1 | 50 | | -0.003661 |
| 3 2 | 4 1 | 28 | | 0.011537 |
| 3 2 | 11 1 | 35 | | 0.003661 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.482440 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.482440 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.482440 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.482440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.003439
Printed all double excitations greater than 0.199970
*******************************************************************************
--------------------------
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= 0.620835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3955624521 10.7638018642
2 0.4471172976 12.1666805730
3 0.5128422723 13.9551481095
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.011203826412498
@@ 4 2 -108.959648980911282
@@ 4 3 -108.893924006294512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5279 %
Double Excitation Contribution (+/-): 0.0751 % / 99.3970 %
||T1||/||T2|| : 0.0729
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 | | -0.046792 |
| 3 2 | 1 1 | 25 | | -0.046792 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483133 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472601 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483133 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.014532
Printed all double excitations greater than 0.199471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9284 %
Double Excitation Contribution (+/-): 0.2190 % / 97.8527 %
||T1||/||T2|| : 0.1402
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 | | 0.093165 |
| 3 2 | 1 1 | 25 | | -0.093165 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469288 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.469209 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469288 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.469209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.027773
Printed all double excitations greater than 0.198062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0107 %
Double Excitation Contribution (+/-): 0.7528 % / 97.2365 %
||T1||/||T2|| : 0.1432
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 | | 0.093746 |
| 3 2 | 1 1 | 25 | | -0.093746 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8964
Printed all single excitations greater than 0.028360
Printed all double excitations greater than 0.197979
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= 0.512842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398810 10.852178
2 0.450983 12.271885
3 0.517789 14.089745
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= 0.517789
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398666 10.848266
2 0.450814 12.267281
3 0.517572 14.083856
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= 0.517572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398673 10.848438
2 0.450822 12.267481
3 0.517582 14.084110
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.889184751111486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5362 %
Double Excitation Contribution (+/-): 0.0750 % / 99.3888 %
||T1||/||T2|| : 0.0734
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 | | -0.047197 |
| 3 2 | 1 1 | 25 | | -0.047197 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483118 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472408 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483118 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.014645
Printed all double excitations greater than 0.199463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0065 %
Double Excitation Contribution (+/-): 0.2160 % / 97.7774 %
||T1||/||T2|| : 0.1431
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 | | 0.095070 |
| 3 2 | 1 1 | 25 | | -0.095070 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471585 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.468120 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471585 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.468120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.028330
Printed all double excitations greater than 0.197983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2299 %
Double Excitation Contribution (+/-): 0.7685 % / 97.0016 %
||T1||/||T2|| : 0.1510
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 | | 0.099100 |
| 3 2 | 1 1 | 25 | | -0.099100 |
+-----------------------------------------------------------------------------+
| 7 6 5 5 | 1 1 2 2 | 97 97 | (-) 10849 | 0.198149 |
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.886210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9188
Printed all single excitations greater than 0.029866
Printed all double excitations greater than 0.197758
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= 0.450822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400573 10.900153
2 0.453053 12.328205
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= 0.453053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400511 10.898458
2 0.452982 12.326269
Converged root to diff. 0.000071 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.953784228780250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5405 %
Double Excitation Contribution (+/-): 0.0750 % / 99.3844 %
||T1||/||T2|| : 0.0737
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 | | -0.047409 |
| 3 2 | 1 1 | 25 | | -0.047409 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483122 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472298 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483122 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.014704
Printed all double excitations greater than 0.199459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0532 %
Double Excitation Contribution (+/-): 0.2145 % / 97.7323 %
||T1||/||T2|| : 0.1448
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 | | 0.096189 |
| 3 2 | 1 1 | 25 | | -0.096189 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.472854 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.467455 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.472854 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.467455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.028658
Printed all double excitations greater than 0.197936
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401954 10.937718
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401915 10.936657
Converged root to diff. 0.000039 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.004851512933058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5437 %
Double Excitation Contribution (+/-): 0.0750 % / 99.3813 %
||T1||/||T2|| : 0.0739
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 | | -0.047559 |
| 3 2 | 1 1 | 25 | | -0.047559 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.483121 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.472223 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.483121 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.472223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.014747
Printed all double excitations greater than 0.199456
*******************************************************************************
--------------------------
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= 0.574330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2477590400 6.7418664298
2 0.3876010320 10.5471606016
3 0.5586145811 15.2006759926
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.159007238518214
@@ 5 2 -109.019165246562139
@@ 5 3 -108.848151697412803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7592 %
Double Excitation Contribution : 4.2408 %
||T1||/||T2|| : 4.7519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 85 | | 0.684020 |
| 7 3 | 1 1 | 101 | | -0.684020 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060782 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056800 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060782 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195713
Printed all double excitations greater than 0.041187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2176 %
Double Excitation Contribution : 3.7824 %
||T1||/||T2|| : 5.0436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.250348 |
| 5 1 | 3 3 | 59 | | -0.214854 |
| 6 2 | 1 1 | 85 | | 0.634587 |
| 7 3 | 1 1 | 101 | | 0.634587 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056372 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196181
Printed all double excitations greater than 0.038897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4283 %
Double Excitation Contribution : 7.5717 %
||T1||/||T2|| : 3.4939
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 | | 0.922948 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072092 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056083 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091549 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091549 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057262 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055033
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= 0.558615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248031 6.749268
2 0.388359 10.567787
3 0.558743 15.204170
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= 0.558743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248029 6.749211
2 0.388353 10.567635
3 0.558742 15.204147
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.848024141841876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7601 %
Double Excitation Contribution : 4.2399 %
||T1||/||T2|| : 4.7524
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 | | 0.684009 |
| 7 3 | 1 1 | 101 | | -0.684009 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.060694 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056756 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.060694 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195714
Printed all double excitations greater than 0.041182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2142 %
Double Excitation Contribution : 3.7858 %
||T1||/||T2|| : 5.0413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.251023 |
| 5 1 | 3 3 | 59 | | -0.215401 |
| 6 2 | 1 1 | 85 | | 0.634225 |
| 7 3 | 1 1 | 101 | | 0.634225 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056346 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.196178
Printed all double excitations greater than 0.038914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4409 %
Double Excitation Contribution : 7.5591 %
||T1||/||T2|| : 3.4970
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 | | 0.922946 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.072000 |
| 5 1 1 1 | 2 2 3 3 | 58 56 | 9408 | 0.056029 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.091446 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.091446 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.057209 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.057209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.192292
Printed all double excitations greater than 0.054988
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= 0.388353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250696 6.821784
2 0.395509 10.762342
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= 0.395509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250593 6.818991
2 0.395242 10.755085
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= 0.395242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250597 6.819091
2 0.395251 10.755333
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.011515057403031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7703 %
Double Excitation Contribution : 4.2297 %
||T1||/||T2|| : 4.7584
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 | | 0.683914 |
| 7 3 | 1 1 | 101 | | -0.683914 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059773 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056357 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059773 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195725
Printed all double excitations greater than 0.041132
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1839 %
Double Excitation Contribution : 3.8161 %
||T1||/||T2|| : 5.0204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 2 3 | 58 | | -0.257239 |
| 5 1 | 3 3 | 59 | | -0.220497 |
| 6 2 | 1 1 | 85 | | 0.630791 |
| 7 3 | 1 1 | 101 | | 0.630791 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056070 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.056070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.196147
Printed all double excitations greater than 0.039070
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252537 6.871886
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.252537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.252514 6.871255
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.154252309237577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7797 %
Double Excitation Contribution : 4.2203 %
||T1||/||T2|| : 4.7640
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 | | 0.683854 |
| 7 3 | 1 1 | 101 | | -0.683854 |
+-----------------------------------------------------------------------------+
| 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | 0.059094 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.056032 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | -0.059094 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.056032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041087
*******************************************************************************
--------------------------
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= 0.522596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1462582508 3.9798894555
2 0.1919600352 5.2234982717
3 0.5137803975 13.9806757960
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.260508027785278
@@ 5 2 -109.214806243316531
@@ 5 3 -108.892985881049682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3258 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5031 %
||T1||/||T2|| : 12.1381
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 | | 0.688384 |
| 7 3 | 1 1 | 101 | | 0.688384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004116 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004116 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004486 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011219 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004053 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009124 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004486 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011219 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004053 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009124 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2824 %
Double Excitation Contribution (+/-): 0.1141 % / 0.6035 %
||T1||/||T2|| : 11.7621
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 | | -0.691779 |
| 7 3 | 1 1 | 101 | | 0.691779 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5672 %
Double Excitation Contribution (+/-): 0.3734 % / 2.0594 %
||T1||/||T2|| : 6.3328
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 | | 0.872257 |
| 5 1 | 2 3 | 58 | | 0.307664 |
| 5 1 | 3 3 | 59 | | 0.328759 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043613 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043613 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044520 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197552
Printed all double excitations greater than 0.031195
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= 0.513780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146309 3.981267
2 0.192059 5.226199
3 0.513824 13.981849
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.892942751107881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3259 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5031 %
||T1||/||T2|| : 12.1382
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 | | 0.688384 |
| 7 3 | 1 1 | 101 | | 0.688384 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003311 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003806 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003797 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003806 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003797 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003311 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005084 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008180 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004634 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003694 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004178 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.004115 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010688 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004536 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003694 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004178 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.004115 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004536 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003885 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003343 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003872 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008180 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008939 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004823 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004634 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004079 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010688 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005084 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007087 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005495 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003329 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004324 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010674 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004088 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003310 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005780 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010674 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003310 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005780 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006407 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003758 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005059 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003663 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004068 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005482 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004189 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004485 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006407 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003780 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003758 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011218 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003942 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005332 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004054 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007133 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009123 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010924 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007180 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006857 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003933 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003691 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010924 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007180 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003322 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004062 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004324 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010674 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003310 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005780 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010674 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004088 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003310 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005780 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005059 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003663 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004068 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005482 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006407 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003758 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004189 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004485 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006407 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003780 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003758 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010924 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007180 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005332 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006857 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003933 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003691 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007180 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011218 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003942 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004054 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007133 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009123 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010924 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003322 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004062 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003872 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008939 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004823 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004079 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007087 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005495 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003885 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003329 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.199325
Printed all double excitations greater than 0.003284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2824 %
Double Excitation Contribution (+/-): 0.1141 % / 0.6035 %
||T1||/||T2|| : 11.7621
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 | | -0.691779 |
| 7 3 | 1 1 | 101 | | 0.691779 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003682 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004611 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003654 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003903 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003682 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004611 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003654 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003903 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004658 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007909 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012307 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007124 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005653 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004133 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003639 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009804 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007025 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003999 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005059 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004124 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003976 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004214 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010111 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004362 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004133 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003639 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003999 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004362 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005059 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003976 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004214 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005395 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.007909 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004398 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012307 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004353 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007124 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005653 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010111 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004658 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009804 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007025 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004124 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010782 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004101 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003546 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005807 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003874 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004452 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003763 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004029 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005253 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004508 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004285 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.006022 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003737 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003616 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011374 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003891 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005156 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004040 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004823 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004350 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007361 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009350 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010777 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007099 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003474 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004048 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003874 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010782 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004101 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003546 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005807 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004452 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003763 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004029 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005253 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004508 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004285 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006022 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003737 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003616 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003474 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005156 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004823 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004040 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011374 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003891 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004350 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007361 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009350 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010777 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004048 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005104 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005697 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006861 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005766 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004722 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006326 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004359 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005104 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005697 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005395 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006861 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004398 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004353 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005766 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004722 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006326 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5689 %
Double Excitation Contribution (+/-): 0.3731 % / 2.0580 %
||T1||/||T2|| : 6.3351
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 | | 0.872272 |
| 5 1 | 2 3 | 58 | | 0.307656 |
| 5 1 | 3 3 | 59 | | 0.328761 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043593 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043593 |
| 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.044504 |
| 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.044504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031184
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= 0.192059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148104 4.030114
2 0.195301 5.314422
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= 0.195301
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148090 4.029743
2 0.195275 5.313713
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.211490894974546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3326 %
Double Excitation Contribution (+/-): 0.1702 % / 0.4972 %
||T1||/||T2|| : 12.1999
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 | | 0.688152 |
| 7 3 | 1 1 | 101 | | 0.688152 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003325 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003816 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004722 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003807 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004015 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003268 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003816 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004722 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003807 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004015 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003268 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003325 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005014 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008017 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004557 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003589 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004150 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003967 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010537 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004471 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003589 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004150 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003967 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004471 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003857 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003313 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003982 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008017 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.008998 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004901 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004557 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004121 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010537 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005014 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006985 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005441 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003307 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010613 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004071 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003304 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005770 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010613 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003304 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005770 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006358 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003759 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005013 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003617 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004061 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005468 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004140 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004414 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006358 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003769 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003759 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011065 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003901 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003897 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007019 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009020 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010868 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007170 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006824 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003928 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003683 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010868 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007170 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004051 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010613 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003304 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005770 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010613 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004071 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003304 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005770 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005013 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003617 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004061 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005468 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006358 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003759 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004140 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004414 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006358 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003769 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003759 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010868 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007170 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006824 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003928 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003683 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007170 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011065 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003901 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003897 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007019 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009020 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010868 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004051 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003982 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008998 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004901 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004121 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006985 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005441 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003857 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003307 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199331
Printed all double excitations greater than 0.003268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2855 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6021 %
||T1||/||T2|| : 11.7879
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 | | -0.691555 |
| 7 3 | 1 1 | 101 | | 0.691555 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.003703 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004625 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003674 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | -0.003914 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003703 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004625 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003674 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.003914 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.004580 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.008253 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.012586 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007383 |
| 5 2 1 2 | 19 3 1 1 | 19 84 | (-) 14129 | -0.005782 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.004018 |
| 5 2 1 2 | 4 3 3 1 | 60 84 | (-) 14170 | -0.003515 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009741 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.007000 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003964 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | -0.005045 |
| 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.004109 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.003942 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.004185 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009959 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.004298 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004018 |
| 5 3 1 3 | 12 4 1 1 | 12 100 | (-) 16842 | 0.003515 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003964 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004298 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | 0.005045 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.003942 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.004185 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005194 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008253 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004320 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.012586 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.004245 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.007383 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (-) 16786 | 0.005782 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009959 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004580 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009741 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.007000 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.004109 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | 0.004385 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.010718 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004090 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | 0.003543 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005798 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | 0.003877 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | 0.004425 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003718 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.004027 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005243 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.004467 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004230 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | 0.005968 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003732 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003618 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.011256 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003861 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005165 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | 0.004050 |
| 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | 0.004814 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | -0.004147 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | 0.007261 |
| 2 1 5 2 | 3 5 1 1 | 87 50 | (-) 34063 | 0.003391 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | 0.009266 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.010711 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | -0.007086 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003466 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.004035 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004385 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.003877 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010718 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004090 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003543 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005798 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004425 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003718 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004027 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005243 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004467 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004230 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005968 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003732 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003618 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003466 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005165 |
| 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | -0.004814 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004050 |
| 7 1 1 3 | 12 5 3 1 | 44 58 | (-) 47700 | -0.003391 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007086 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011256 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003861 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.004147 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007261 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009266 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010711 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004035 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005078 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005668 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006774 |
| 4 4 5 1 | 3 8 2 3 | 67 24 | (-) 55649 | -0.005758 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.004694 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006293 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004351 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005078 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005668 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005194 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006774 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004320 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004245 |
| 8 2 1 3 | 4 1 3 1 | 20 40 | (-) 56754 | 0.005758 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.004694 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006293 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003381
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148321 4.036022
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148320 4.035997
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.258446113382107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3336 %
Double Excitation Contribution (+/-): 0.1700 % / 0.4964 %
||T1||/||T2|| : 12.2089
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 | | 0.688135 |
| 7 3 | 1 1 | 101 | | 0.688135 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 7 4 1 2 | 7 31 | (-) 5107 | -0.003324 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.003813 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004723 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003806 |
| 5 1 1 1 | 23 4 3 3 | 79 58 | (-) 9769 | 0.004016 |
| 5 1 1 1 | 18 6 3 3 | 74 60 | (-) 10104 | 0.003267 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.003813 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.004723 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.003806 |
| 6 1 2 1 | 10 4 1 3 | 94 58 | (-) 9784 | 0.004016 |
| 6 1 2 1 | 5 6 1 3 | 89 60 | (-) 10119 | 0.003267 |
| 1 1 5 1 | 19 3 2 2 | 162 30 | (-) 5092 | -0.003324 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.005004 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.007995 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004546 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003581 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.004146 |
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003951 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.010515 |
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.004463 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003581 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004146 |
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003951 |
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.004463 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003851 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003307 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.003988 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007995 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.009002 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004907 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004546 |
| 1 3 5 3 | 10 3 1 1 | 126 99 | (+) 16786 | -0.004126 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.010515 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.005004 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006969 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | 0.005432 |
| 1 3 5 3 | 2 5 1 1 | 118 101 | (+) 17118 | -0.003301 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 30217 | -0.004321 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010605 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004069 |
| 6 2 1 1 | 4 2 2 2 | 20 17 | (-) 30234 | -0.003303 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.005769 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010605 |
| 6 2 1 1 | 10 2 3 2 | 42 17 | (-) 30256 | 0.003303 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.005769 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.006353 |
| 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | -0.003760 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.005007 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003613 |
| 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | 0.004060 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.005464 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | -0.004406 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.006353 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003768 |
| 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | 0.003760 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011049 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003896 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.005329 |
| 6 1 1 2 | 14 5 3 1 | 46 50 | (+) 34022 | -0.004208 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003884 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.007009 |
| 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.009009 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010861 |
| 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007168 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006817 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | -0.003926 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003680 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010861 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | 0.007168 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003327 |
| 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | -0.004049 |
| 7 3 1 1 | 3 2 1 2 | 3 17 | (-) 42985 | -0.004321 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010605 |
| 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 42997 | 0.003303 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.005769 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010605 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004069 |
| 7 3 1 1 | 12 2 2 2 | 28 17 | (-) 43010 | 0.003303 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005769 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.005007 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003613 |
| 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.004060 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005464 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.006353 |
| 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | -0.003760 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.004406 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.006353 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003768 |
| 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | -0.003760 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010861 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | 0.007168 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005329 |
| 7 1 1 3 | 14 5 2 1 | 30 58 | (+) 47686 | -0.004208 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006817 |
| 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003926 |
| 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | 0.003680 |
| 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007168 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011049 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003896 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003884 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.007009 |
| 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.009009 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010861 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003327 |
| 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.004049 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.003988 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.009002 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004907 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (+) 56755 | 0.004126 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006969 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | -0.005432 |
| 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003851 |
| 8 2 1 3 | 7 3 2 1 | 15 42 | (+) 56893 | 0.003301 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.199332
Printed all double excitations greater than 0.003265
*******************************************************************************
--------------------------
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= 0.704159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2462518844 6.7008546398
2 0.5457515807 14.8506559459
3 0.6558833812 17.8474946840
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.160514394115168
@@ 6 2 -108.861014697839408
@@ 6 3 -108.750882897304976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6557 %
Double Excitation Contribution : 7.3443 %
||T1||/||T2|| : 3.5519
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 | | 0.948364 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096343 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155885 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2417 %
Double Excitation Contribution : 6.7583 %
||T1||/||T2|| : 3.7144
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 | | 0.898786 |
| 5 2 | 2 1 | 50 | | 0.205305 |
| 5 2 | 3 1 | 51 | | 0.261971 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052644 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.108617 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.059030 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193124
Printed all double excitations greater than 0.051993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9947 %
Double Excitation Contribution : 66.0053 %
||T1||/||T2|| : 0.7177
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 | | -0.124033 |
| 5 2 | 1 1 | 49 | | 0.192274 |
| 5 2 | 2 1 | 50 | | -0.122260 |
| 6 1 | 1 2 | 17 | | -0.489182 |
| 6 1 | 1 3 | 33 | | 0.124253 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.202541 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.588294 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.439428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.116610
Printed all double excitations greater than 0.162487
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= 0.655883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246663 6.712049
2 0.546574 14.873040
3 0.657780 17.899102
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= 0.657780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246648 6.711643
2 0.546545 14.872247
3 0.657710 17.897189
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.749056662371316
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6886 %
Double Excitation Contribution : 7.3114 %
||T1||/||T2|| : 3.5605
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 | | 0.948516 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.096069 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.155493 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.061375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2886 %
Double Excitation Contribution : 6.7114 %
||T1||/||T2|| : 3.7283
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 | | 0.898903 |
| 5 2 | 2 1 | 50 | | 0.205544 |
| 5 2 | 3 1 | 51 | | 0.262354 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052604 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107564 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058909 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4091 %
Double Excitation Contribution : 65.5909 %
||T1||/||T2|| : 0.7243
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 | | -0.124400 |
| 5 2 | 1 1 | 49 | | 0.192744 |
| 5 2 | 2 1 | 50 | | -0.126255 |
| 6 1 | 1 2 | 17 | | -0.491555 |
| 6 1 | 1 3 | 33 | | 0.123999 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.201238 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.586348 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.438108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117319
Printed all double excitations greater than 0.161976
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= 0.546545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247535 6.735770
2 0.548279 14.919444
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= 0.548279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247523 6.735436
2 0.548254 14.918754
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.858512128461982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7612 %
Double Excitation Contribution : 7.2388 %
||T1||/||T2|| : 3.5797
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 | | 0.948853 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.095451 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.154617 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3855 %
Double Excitation Contribution : 6.6145 %
||T1||/||T2|| : 3.7574
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 | | 0.899141 |
| 5 2 | 2 1 | 50 | | 0.206065 |
| 5 2 | 3 1 | 51 | | 0.263142 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.052510 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.105383 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | -0.058654 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.051437
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249574 6.791249
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249562 6.790940
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.157203828055785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9269 %
Double Excitation Contribution : 7.0731 %
||T1||/||T2|| : 3.6246
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 | | 0.949628 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.094015 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.152601 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.060089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053191
*******************************************************************************
--------------------------
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= 0.682471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2031719804 5.5285908201
2 0.5173661056 14.0782478754
3 0.6191025035 16.8466360871
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.203594298124841
@@ 6 2 -108.889400172997156
@@ 6 3 -108.787663775088546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.2889 % / 1.3089 %
||T1||/||T2|| : 7.8476
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 | | 0.974760 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056921 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.031993 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028812 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3773 %
Double Excitation Contribution (+/-): 0.2380 % / 1.3847 %
||T1||/||T2|| : 7.7862
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 | | 0.861418 |
| 5 2 | 2 1 | 50 | | 0.307396 |
| 5 2 | 3 1 | 51 | | 0.360693 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049974 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8812 %
Double Excitation Contribution (+/-): 15.0114 % / 70.1073 %
||T1||/||T2|| : 0.4181
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 | | 0.184853 |
| 6 1 | 1 2 | 17 | | -0.303244 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.518938 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.366136 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.584362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.077152
Printed all double excitations greater than 0.184520
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= 0.619103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203719 5.543464
2 0.518310 14.103932
3 0.621870 16.921951
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= 0.621870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203701 5.542975
2 0.518276 14.103017
3 0.621754 16.918782
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= 0.621754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203701 5.542995
2 0.518278 14.103056
3 0.621758 16.918904
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.785007974260310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4094 %
Double Excitation Contribution (+/-): 0.2874 % / 1.3032 %
||T1||/||T2|| : 7.8657
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 | | 0.974764 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056753 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032017 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028721 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3943 %
Double Excitation Contribution (+/-): 0.2364 % / 1.3693 %
||T1||/||T2|| : 7.8280
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 | | 0.860966 |
| 5 2 | 2 1 | 50 | | 0.307975 |
| 5 2 | 3 1 | 51 | | 0.361372 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.049264 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3623 %
Double Excitation Contribution (+/-): 14.7669 % / 69.8708 %
||T1||/||T2|| : 0.4260
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 | | 0.187495 |
| 6 1 | 1 2 | 17 | | -0.310015 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.515865 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.362966 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.585004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.078390
Printed all double excitations greater than 0.183997
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= 0.518278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204517 5.565202
2 0.519680 14.141223
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= 0.519680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204510 5.564987
2 0.519665 14.140812
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.887100966759178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4205 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2942 %
||T1||/||T2|| : 7.8936
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 | | 0.974763 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.056470 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032050 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028585 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.025258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2341 % / 1.3467 %
||T1||/||T2|| : 7.8903
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 | | 0.860260 |
| 5 2 | 2 1 | 50 | | 0.308955 |
| 5 2 | 3 1 | 51 | | 0.362344 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.048265 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206611 5.622173
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206602 5.621936
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.200163914851089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4513 %
Double Excitation Contribution (+/-): 0.2793 % / 1.2694 %
||T1||/||T2|| : 7.9731
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 | | 0.974795 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.055685 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.032072 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.028176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024889
*******************************************************************************
--------------------------
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= 0.704159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2462518844 6.7008546398
2 0.5457515807 14.8506559459
3 0.6558833812 17.8474946840
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.160514394115154
@@ 7 2 -108.861014697839394
@@ 7 3 -108.750882897304976
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6557 %
Double Excitation Contribution : 7.3443 %
||T1||/||T2|| : 3.5519
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 | | 0.948364 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060925 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155885 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096343 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2417 %
Double Excitation Contribution : 6.7583 %
||T1||/||T2|| : 3.7144
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 | | 0.898786 |
| 5 3 | 2 1 | 58 | | 0.205305 |
| 5 3 | 3 1 | 59 | | 0.261971 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052644 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.108617 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.059030 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.193124
Printed all double excitations greater than 0.051993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9947 %
Double Excitation Contribution : 66.0053 %
||T1||/||T2|| : 0.7177
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 | | -0.124033 |
| 5 3 | 1 1 | 57 | | 0.192274 |
| 5 3 | 2 1 | 58 | | -0.122260 |
| 7 1 | 1 2 | 17 | | -0.489182 |
| 7 1 | 1 3 | 33 | | 0.124253 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.588294 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.202541 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.439428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.116610
Printed all double excitations greater than 0.162487
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= 0.655883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246663 6.712049
2 0.546574 14.873040
3 0.657780 17.899102
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= 0.657780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246648 6.711643
2 0.546545 14.872247
3 0.657710 17.897189
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.749056662371302
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6886 %
Double Excitation Contribution : 7.3114 %
||T1||/||T2|| : 3.5605
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 | | 0.948516 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060770 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.155493 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.096069 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.061375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.192550
Printed all double excitations greater than 0.054079
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2886 %
Double Excitation Contribution : 6.7114 %
||T1||/||T2|| : 3.7283
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 | | 0.898903 |
| 5 3 | 2 1 | 58 | | 0.205544 |
| 5 3 | 3 1 | 59 | | 0.262354 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052604 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107564 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058909 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4091 %
Double Excitation Contribution : 65.5909 %
||T1||/||T2|| : 0.7243
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 | | -0.124400 |
| 5 3 | 1 1 | 57 | | 0.192744 |
| 5 3 | 2 1 | 58 | | -0.126255 |
| 7 1 | 1 2 | 17 | | -0.491555 |
| 7 1 | 1 3 | 33 | | 0.123999 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.586348 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.201238 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.438108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.117319
Printed all double excitations greater than 0.161976
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= 0.546545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247535 6.735770
2 0.548279 14.919444
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= 0.548279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.247523 6.735436
2 0.548254 14.918754
Converged root to diff. 0.000025 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.858512128461982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7612 %
Double Excitation Contribution : 7.2388 %
||T1||/||T2|| : 3.5797
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 | | 0.948853 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.060436 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.154617 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.095451 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192625
Printed all double excitations greater than 0.053810
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3855 %
Double Excitation Contribution : 6.6145 %
||T1||/||T2|| : 3.7574
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 | | 0.899141 |
| 5 3 | 2 1 | 58 | | 0.206065 |
| 5 3 | 3 1 | 59 | | 0.263142 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.052510 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.105383 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | -0.058654 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.061331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193272
Printed all double excitations greater than 0.051437
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.247523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249574 6.791249
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249562 6.790940
Converged root to diff. 0.000011 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.157203828055785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9269 %
Double Excitation Contribution : 7.0731 %
||T1||/||T2|| : 3.6246
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 | | 0.949628 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.059664 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.152601 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.094015 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.060089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.192797
Printed all double excitations greater than 0.053191
*******************************************************************************
--------------------------
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= 0.682471
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2031719804 5.5285908201
2 0.5173661056 14.0782478754
3 0.6191025035 16.8466360871
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.203594298124841
@@ 7 2 -108.889400172997156
@@ 7 3 -108.787663775088546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4022 %
Double Excitation Contribution (+/-): 0.2889 % / 1.3089 %
||T1||/||T2|| : 7.8476
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 | | 0.974760 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.031993 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028812 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056921 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3773 %
Double Excitation Contribution (+/-): 0.2380 % / 1.3847 %
||T1||/||T2|| : 7.7862
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 | | 0.861418 |
| 5 3 | 2 1 | 58 | | 0.307396 |
| 5 3 | 3 1 | 59 | | 0.360693 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049974 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198371
Printed all double excitations greater than 0.025477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.8812 %
Double Excitation Contribution (+/-): 15.0114 % / 70.1073 %
||T1||/||T2|| : 0.4181
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 | | 0.184853 |
| 7 1 | 1 2 | 17 | | -0.303244 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.518938 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.366136 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.584362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.077152
Printed all double excitations greater than 0.184520
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= 0.619103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203719 5.543464
2 0.518310 14.103932
3 0.621870 16.921951
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= 0.621870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203701 5.542975
2 0.518276 14.103017
3 0.621754 16.918782
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= 0.621754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203701 5.542995
2 0.518278 14.103056
3 0.621758 16.918904
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.785007974260296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4094 %
Double Excitation Contribution (+/-): 0.2874 % / 1.3032 %
||T1||/||T2|| : 7.8657
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 | | 0.974764 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032017 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028721 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056753 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198403
Printed all double excitations greater than 0.025224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3943 %
Double Excitation Contribution (+/-): 0.2364 % / 1.3693 %
||T1||/||T2|| : 7.8280
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 | | 0.860966 |
| 5 3 | 2 1 | 58 | | 0.307975 |
| 5 3 | 3 1 | 59 | | 0.361372 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.049264 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.3623 %
Double Excitation Contribution (+/-): 14.7669 % / 69.8708 %
||T1||/||T2|| : 0.4260
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 | | 0.187495 |
| 7 1 | 1 2 | 17 | | -0.310015 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.515865 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.362966 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.585004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.078390
Printed all double excitations greater than 0.183997
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= 0.518278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204517 5.565202
2 0.519680 14.141223
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= 0.519680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.204510 5.564987
2 0.519665 14.140812
Converged root to diff. 0.000015 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.887100966759164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4205 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2942 %
||T1||/||T2|| : 7.8936
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 | | 0.974763 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032050 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028585 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.056470 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4191 %
Double Excitation Contribution (+/-): 0.2341 % / 1.3467 %
||T1||/||T2|| : 7.8903
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 | | 0.860260 |
| 5 3 | 2 1 | 58 | | 0.308955 |
| 5 3 | 3 1 | 59 | | 0.362344 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.048265 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.036983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198413
Printed all double excitations greater than 0.025147
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.204510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206611 5.622173
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206602 5.621936
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.200163914851075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4513 %
Double Excitation Contribution (+/-): 0.2793 % / 1.2694 %
||T1||/||T2|| : 7.9731
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 | | 0.974795 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.032072 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.028176 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.055685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024889
*******************************************************************************
--------------------------
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= 0.754035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2259448167 6.1482712180
2 0.2442505568 6.6463957449
3 0.7294647224 19.8497448292
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.180821461832281
@@ 8 2 -109.162515721740604
@@ 8 3 -108.677301556136527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2443 %
Double Excitation Contribution : 2.7557 %
||T1||/||T2|| : 5.9404
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 | | 0.687842 |
| 7 2 | 1 1 | 25 | | -0.687842 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008618 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008618 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007246 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007246 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011698 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007843 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009687 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007895 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011191 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006769 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022320 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013360 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012200 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011158 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006894 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016308 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020589 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013595 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011158 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008274 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012510 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008734 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011191 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006769 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016308 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020589 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013595 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011158 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008274 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022320 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013360 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012200 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011158 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006894 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012510 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008734 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009687 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007895 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011698 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007843 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008698 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021004 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021004 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008398 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007814 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008367 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010327 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012276 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007335 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012276 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007335 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009662 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009662 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006723 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006723 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021807 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021807 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014304 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014304 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008587 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008698 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021004 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021004 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012276 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007335 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008398 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007814 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008367 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010327 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012276 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007335 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021807 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009662 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006723 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009662 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006723 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014304 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014304 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021807 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008587 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011191 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009604 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011158 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012931 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009035 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014942 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006769 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008984 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008849 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008160 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012510 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008734 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008752 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016833 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011158 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006907 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007934 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011191 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016833 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011158 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006907 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006769 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008849 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008160 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012510 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009604 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011158 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008734 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008752 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014942 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008984 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007934 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012931 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009035 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197225
Printed all double excitations greater than 0.006640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7480 %
Double Excitation Contribution : 4.2520 %
||T1||/||T2|| : 4.7454
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 | | 0.684159 |
| 7 2 | 1 1 | 25 | | 0.684159 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.062041 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057312 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.062041 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9662 %
Double Excitation Contribution : 15.0338 %
||T1||/||T2|| : 2.3773
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 | | 0.640955 |
| 7 2 | 2 1 | 26 | | 0.640981 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080751 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098443 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098445 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080748 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.089298 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.089301 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127474 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094642 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094639 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.184354
Printed all double excitations greater than 0.077547
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= 0.729465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226466 6.162452
2 0.244779 6.660770
3 0.729904 19.861705
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= 0.729904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226457 6.162215
2 0.244770 6.660528
3 0.729897 19.861510
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.676869183251227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2411 %
Double Excitation Contribution : 2.7589 %
||T1||/||T2|| : 5.9369
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 | | 0.687803 |
| 7 2 | 1 1 | 25 | | -0.687803 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008624 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008624 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007250 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007250 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011706 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007848 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009692 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007899 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011189 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006766 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022386 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.013434 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012252 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011155 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.006924 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.016362 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020649 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.013641 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011155 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008298 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012507 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008733 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011189 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006766 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.016362 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020649 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.013641 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011155 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008298 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022386 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.013434 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012252 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011155 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.006924 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012507 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008733 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009692 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007899 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011706 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007848 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008699 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020999 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006885 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011297 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020999 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006885 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011297 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008394 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007804 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008369 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010326 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012272 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007337 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012272 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007337 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009667 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009667 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006727 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006727 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021801 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021801 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014303 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014303 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008584 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008699 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020999 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006885 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011297 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020999 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006885 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011297 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012272 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007337 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008394 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007804 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008369 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010326 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012272 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007337 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021801 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009667 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006727 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009667 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006727 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014303 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014303 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021801 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008584 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011189 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.009684 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011155 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012922 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.009032 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014935 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006766 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008981 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008809 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.008124 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012507 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008733 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008738 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007276 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016899 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011155 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.006933 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007929 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011189 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016899 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011155 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.006933 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006766 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008809 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.008124 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012507 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.009684 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011155 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008733 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008738 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014935 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008981 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007929 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012922 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.009032 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197222
Printed all double excitations greater than 0.006644
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7493 %
Double Excitation Contribution : 4.2507 %
||T1||/||T2|| : 4.7461
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 | | 0.684137 |
| 7 2 | 1 1 | 25 | | 0.684137 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.061866 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.057232 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.061866 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.057232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.8615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0569 %
Double Excitation Contribution : 14.9431 %
||T1||/||T2|| : 2.3858
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 | | 0.641279 |
| 7 2 | 2 1 | 26 | | 0.641299 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.080631 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.098258 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.098261 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.080628 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | 0.088622 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | 0.088625 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.127050 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.094360 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.094357 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.127048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.184453
Printed all double excitations greater than 0.077313
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= 0.244770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234118 6.370670
2 0.252610 6.873881
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= 0.252610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234027 6.368212
2 0.252512 6.871199
Converged root to diff. 0.000099 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.154254368099387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1991 %
Double Excitation Contribution : 2.8009 %
||T1||/||T2|| : 5.8910
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 | | 0.687252 |
| 7 2 | 1 1 | 25 | | -0.687252 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008712 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008712 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007322 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007322 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011849 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007956 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011137 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006698 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023392 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014372 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012979 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007305 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017109 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021396 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014254 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008614 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012441 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011137 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006698 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017109 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021396 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014254 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008614 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023392 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014372 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012979 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007305 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012441 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007956 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011849 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020885 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020885 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008314 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007636 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008350 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010299 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012161 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007355 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012161 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007355 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009690 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009690 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006768 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006768 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021686 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021686 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020885 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020885 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012161 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007355 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008314 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007636 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008350 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010299 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012161 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007355 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021686 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009690 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006768 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009690 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006768 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021686 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011137 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006803 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010704 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012744 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008970 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014836 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006698 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008947 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008256 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007574 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012441 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008519 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007295 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017728 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007287 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007843 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011137 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017728 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007287 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006698 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008256 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007574 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012441 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006803 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010704 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008519 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014836 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008947 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007843 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012744 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008970 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.006694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7794 %
Double Excitation Contribution : 4.2206 %
||T1||/||T2|| : 4.7638
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 | | 0.683851 |
| 7 2 | 1 1 | 25 | | 0.683851 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.059093 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.056041 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.059093 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.056041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195734
Printed all double excitations greater than 0.041088
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234246 6.374145
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.234246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.234243 6.374078
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.172523215207505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1985 %
Double Excitation Contribution : 2.8015 %
||T1||/||T2|| : 5.8903
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 | | 0.687246 |
| 7 2 | 1 1 | 25 | | -0.687246 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.008715 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.008715 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | 4086 | -0.007324 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | 4101 | 0.007324 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011850 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007934 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009757 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007957 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011136 |
| 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.006697 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.023406 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014385 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.012991 |
| 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | 0.011108 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.007313 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017118 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.021407 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.014263 |
| 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.011108 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008621 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012440 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008710 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011136 |
| 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | -0.006697 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017118 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.021407 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.014263 |
| 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.011108 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008621 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.023406 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014385 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.012991 |
| 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | -0.011108 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.007313 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012440 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008710 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009757 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007957 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011850 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007934 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | 13727 | 0.008707 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.020883 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.006881 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011288 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.020883 |
| 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.006881 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011288 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.008312 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007635 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.008349 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010298 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.012160 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | 15532 | 0.007356 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.012160 |
| 2 3 5 1 | 13 2 2 3 | 112 32 | 15546 | 0.007356 |
| 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | -0.009689 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | 0.009689 |
| 5 4 2 2 | 12 5 1 1 | 60 50 | 17546 | -0.006767 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | 17556 | 0.006767 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.021684 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.021684 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014293 |
| 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | -0.014293 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.008552 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | 26495 | -0.008707 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.020883 |
| 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.006881 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011288 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.020883 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.006881 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011288 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.012160 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | 28327 | -0.007356 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | -0.008312 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007635 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.008349 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010298 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.012160 |
| 3 2 5 1 | 5 2 2 3 | 104 32 | 28306 | 0.007356 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.021684 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | 0.009689 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | 31212 | 0.006767 |
| 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | 0.009689 |
| 5 1 3 2 | 15 13 1 1 | 71 58 | 31237 | 0.006767 |
| 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | -0.014293 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014293 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.021684 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.008552 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011136 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006822 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010717 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | -0.011108 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012739 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008968 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014832 |
| 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.006697 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008946 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.008251 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.007568 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012440 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | -0.008710 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.008517 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | 0.007294 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.017739 |
| 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | 0.011108 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.007294 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007842 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011136 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.017739 |
| 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | -0.011108 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.007294 |
| 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.006697 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.008251 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.007568 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012440 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006822 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010717 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | 0.011108 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | -0.008710 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.008517 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014832 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008946 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007842 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012739 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008968 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | -0.007294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197179
Printed all double excitations greater than 0.006695
*******************************************************************************
--------------------------
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= 0.751095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1888055438 5.1376601923
2 0.2179375053 5.9303811911
3 0.6626472934 18.0315500961
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.217960734787709
@@ 8 2 -109.188828773226547
@@ 8 3 -108.744118985160881
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2806 %
Double Excitation Contribution (+/-): 0.1157 % / 0.6037 %
||T1||/||T2|| : 11.7474
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 | | 0.691995 |
| 7 2 | 1 1 | 25 | | 0.691995 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003660 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004594 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003633 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003660 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004594 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003633 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003891 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003891 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005824 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005849 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006024 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004450 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011933 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008201 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007130 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003882 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005588 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011933 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004470 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008201 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004450 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007130 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003882 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005849 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006024 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004450 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005824 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004384 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010832 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005813 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003869 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004108 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004471 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003802 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004031 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005259 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006066 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003614 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004545 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004328 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011468 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003914 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005143 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004027 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004827 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003479 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004538 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007443 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009413 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004745 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010829 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007108 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004057 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004384 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003869 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004108 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010832 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005813 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006066 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003614 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004471 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003802 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004031 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005259 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004545 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004328 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010829 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005143 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004827 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004027 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003479 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007108 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011468 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003914 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004538 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007443 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009413 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004745 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004057 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005124 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005719 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004292 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005773 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003714 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007159 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004350 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004237 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003754 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006352 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004365 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004421 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003601 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005242 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005482 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004029 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005124 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005719 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005242 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005482 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004237 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003754 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006352 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005588 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004470 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004292 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004450 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005773 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004365 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004421 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007159 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004350 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004029 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003714 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199279
Printed all double excitations greater than 0.003393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7665 %
Double Excitation Contribution (+/-): 0.1397 % / 1.0938 %
||T1||/||T2|| : 8.9481
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 | | -0.692750 |
| 7 2 | 1 1 | 25 | | 0.692750 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.032030 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029173 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.032030 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198763
Printed all double excitations greater than 0.022213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.7370 %
Double Excitation Contribution (+/-): 0.7699 % / 96.4931 %
||T1||/||T2|| : 0.1678
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 | | -0.068505 |
| 6 3 | 2 1 | 42 | | -0.037162 |
| 7 2 | 2 1 | 26 | | -0.037162 |
| 8 1 | 1 3 | 17 | | 0.129141 |
| 8 1 | 2 3 | 18 | | 0.048907 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670637 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.033088
Printed all double excitations greater than 0.197244
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= 0.662647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190134 5.173813
2 0.219519 5.973429
3 0.666152 18.126913
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= 0.666152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190087 5.172527
2 0.219466 5.971976
3 0.666017 18.123252
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= 0.666017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190089 5.172577
2 0.219468 5.972032
3 0.666022 18.123387
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.740744040405573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2812 %
Double Excitation Contribution (+/-): 0.1151 % / 0.6038 %
||T1||/||T2|| : 11.7523
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 | | 0.691904 |
| 7 2 | 1 1 | 25 | | 0.691904 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003670 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004601 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003642 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003670 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004601 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003642 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003896 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003896 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005818 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004140 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.005919 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006099 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004499 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.011962 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008257 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007170 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003906 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005512 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.011962 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004439 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008257 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004410 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007170 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003906 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.005919 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006099 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004499 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005818 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004140 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010811 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003548 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005811 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003871 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004105 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004465 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003787 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004030 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005258 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006049 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003615 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004532 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004311 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003738 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011429 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003905 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005149 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004032 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004826 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003477 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004460 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007408 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009387 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004736 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010808 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007105 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004053 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003871 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004105 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010811 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003548 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005811 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006049 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003615 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004465 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003787 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004030 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005258 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004532 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004311 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003738 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010808 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005149 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004826 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004032 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003477 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007105 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011429 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003905 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004460 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007408 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009387 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004736 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004053 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005116 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005710 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004364 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005770 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003698 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007131 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004339 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004194 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003706 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006342 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004363 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004399 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003597 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.005128 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005553 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.004017 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005116 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005710 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.005128 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005553 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004194 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003706 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006342 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005512 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004439 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004364 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004410 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005770 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004363 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004399 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007131 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004339 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.004017 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003698 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.003391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7735 %
Double Excitation Contribution (+/-): 0.1390 % / 1.0874 %
||T1||/||T2|| : 8.9742
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 | | -0.692686 |
| 7 2 | 1 1 | 25 | | 0.692686 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.031634 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.029018 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.031634 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.029018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.198770
Printed all double excitations greater than 0.022149
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8069 %
Double Excitation Contribution (+/-): 0.7630 % / 96.4300 %
||T1||/||T2|| : 0.1699
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 | | -0.069709 |
| 6 3 | 2 1 | 42 | | -0.038567 |
| 7 2 | 2 1 | 26 | | -0.038567 |
| 8 1 | 1 3 | 17 | | 0.130297 |
| 8 1 | 2 3 | 18 | | 0.049032 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.670316 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.670316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.033508
Printed all double excitations greater than 0.197173
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= 0.219468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195064 5.307952
2 0.225440 6.134531
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= 0.225440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195014 5.306610
2 0.225383 6.132992
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.181382970884599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2852 %
Double Excitation Contribution (+/-): 0.1125 % / 0.6023 %
||T1||/||T2|| : 11.7857
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 | | 0.691571 |
| 7 2 | 1 1 | 25 | | 0.691571 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003702 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004624 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003673 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003702 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004624 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003673 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003914 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003914 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005790 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004136 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006157 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006340 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004658 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012040 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008423 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007293 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003982 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005210 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012040 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004325 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008423 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004253 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007293 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003982 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006157 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006340 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004658 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005790 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004136 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004385 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010723 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003877 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004091 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004426 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003722 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005244 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005972 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003618 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004471 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004235 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011265 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003863 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005165 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004049 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004815 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003467 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004161 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007268 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009272 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004696 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010716 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007087 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004036 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004385 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003877 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004091 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010723 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005972 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003618 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004426 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003722 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005244 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004471 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004235 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010716 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005165 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004815 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004049 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003467 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007087 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011265 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003863 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004161 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007268 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009272 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004696 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004036 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005080 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005671 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004598 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003634 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007022 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004293 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004027 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003524 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006295 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004304 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003580 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004709 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005776 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003967 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005080 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005671 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004709 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005776 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004027 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003524 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006295 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005210 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004325 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004598 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004253 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004304 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007022 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004293 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003967 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003634 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003382
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8021 %
Double Excitation Contribution (+/-): 0.1363 % / 1.0617 %
||T1||/||T2|| : 9.0817
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 | | -0.692462 |
| 7 2 | 1 1 | 25 | | 0.692462 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | 0.030160 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | 0.028399 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.030160 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.028399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021890
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195014
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195277 5.313747
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.195277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195275 5.313690
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.211491761623108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2855 %
Double Excitation Contribution (+/-): 0.1124 % / 0.6022 %
||T1||/||T2|| : 11.7876
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 | | 0.691560 |
| 7 2 | 1 1 | 25 | | 0.691560 |
+-----------------------------------------------------------------------------+
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.003703 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | 0.004625 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.003674 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.003703 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | 0.004625 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.003674 |
| 5 3 1 2 | 6 1 1 1 | 6 25 | (-) 4086 | 0.003915 |
| 5 3 1 2 | 21 1 1 1 | 21 25 | (-) 4101 | 0.003915 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005788 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | 0.004134 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.006166 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006348 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004664 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.012043 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008429 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007297 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | (-) 5924 | -0.003986 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.005194 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.012043 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004323 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008429 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004245 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007297 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | (-) 7029 | -0.003986 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.006166 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006348 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004664 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005788 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | 0.004134 |
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.004386 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010720 |
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | 0.003543 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.005798 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003876 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004090 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004425 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.003719 |
| 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | 0.004027 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.005243 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005969 |
| 2 3 5 1 | 14 2 1 3 | 98 32 | (-) 15532 | -0.003619 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004467 |
| 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | -0.004231 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003733 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011258 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003862 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | -0.005166 |
| 6 4 1 2 | 14 5 3 1 | 46 50 | (+) 17532 | -0.004051 |
| 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004813 |
| 5 4 2 2 | 22 5 1 1 | 70 50 | (-) 17556 | 0.003391 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003466 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004151 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.007263 |
| 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.009268 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004694 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010713 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.007086 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004035 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.004386 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003876 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004090 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010720 |
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.003543 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.005798 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005969 |
| 7 2 1 1 | 11 3 1 3 | 11 33 | (-) 28327 | -0.003619 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004425 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.003719 |
| 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | 0.004027 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.005243 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004467 |
| 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | -0.004231 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003733 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010713 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | -0.005166 |
| 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004813 |
| 7 1 1 2 | 14 13 2 1 | 30 58 | (+) 31196 | -0.004051 |
| 7 1 1 2 | 14 13 3 1 | 46 58 | (-) 31212 | -0.003391 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003466 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.007086 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011258 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003862 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004151 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.007263 |
| 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.009268 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004694 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004035 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005077 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005669 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.004605 |
| 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.005759 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003630 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007015 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | -0.004290 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004020 |
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.003517 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006293 |
| 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004352 |
| 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | -0.004298 |
| 6 1 3 1 | 7 8 1 3 | 47 62 | (-) 41875 | 0.003578 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.004691 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.005784 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | -0.003965 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005077 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005669 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.004691 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.005784 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004020 |
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | 0.003517 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006293 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.005194 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004323 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.004605 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004245 |
| 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.005759 |
| 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004352 |
| 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | -0.004298 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007015 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | -0.004290 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | -0.003965 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003630 |
| 7 3 2 3 | 16 3 1 1 | 40 99 | (-) 44532 | 0.003578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199284
Printed all double excitations greater than 0.003381
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.8573436508
Total MP2 energy: -109.4056519073
Total CC2 energy: -109.4244693299
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5540285 | 15.07588 | 121595.205 | 93.41 |
| ^1Ag | 2 | 0.6599619 | 17.95848 | 144844.895 | 95.81 |
| ^1Ag | 3 | 0.6641142 | 18.07147 | 145756.215 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5268494 | 14.33630 | 115630.083 | 97.77 |
| ^3Ag | 2 | 0.6389726 | 17.38733 | 140238.279 | 98.70 |
| ^3Ag | 3 | 0.6550246 | 17.82413 | 143761.283 | 98.70 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 |
| ^1B3u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 |
| ^1B3u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 |
| ^3B3u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 |
| ^3B3u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4724573 | 12.85622 | 103692.397 | 87.79 |
| ^1B2u | 2 | 0.5850240 | 15.91931 | 128397.933 | 96.42 |
| ^1B2u | 3 | 0.6285964 | 17.10498 | 137960.956 | 93.74 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3914954 | 10.65313 | 85923.316 | 97.46 |
| ^3B2u | 2 | 0.5661863 | 15.40671 | 124263.518 | 98.89 |
| ^3B2u | 3 | 0.6238412 | 16.97558 | 136917.315 | 97.60 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6599617 | 17.95847 | 144844.844 | 94.89 |
| ^1B1g | 2 | 0.6657733 | 18.11661 | 146120.339 | 95.35 |
| ^1B1g | 3 | 0.9612023 | 26.15565 | 210959.528 | 93.62 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6550257 | 17.82416 | 143761.515 | 98.70 |
| ^3B1g | 2 | 0.6658575 | 18.11890 | 146138.823 | 98.51 |
| ^3B1g | 3 | 0.9590704 | 26.09763 | 210491.616 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2962098 | 8.06028 | 65010.539 | 97.36 |
| ^1B1u | 2 | 0.4497670 | 12.23878 | 98712.452 | 96.79 |
| ^1B1u | 3 | 0.5596968 | 15.23012 | 122839.241 | 93.71 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1906876 | 5.18887 | 41851.097 | 99.42 |
| ^3B1u | 2 | 0.2329465 | 6.33880 | 51125.855 | 99.38 |
| ^3B1u | 3 | 0.5219910 | 14.20410 | 114563.784 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 |
| ^1B2g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 |
| ^1B2g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 |
| ^3B2g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 |
| ^3B2g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2619418 | 7.12780 | 57489.581 | 94.41 |
| ^1B3g | 2 | 0.5934915 | 16.14973 | 130256.337 | 96.62 |
| ^1B3g | 3 | 0.7322666 | 19.92599 | 160713.930 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2236802 | 6.08665 | 49092.128 | 98.51 |
| ^3B3g | 2 | 0.5628558 | 15.31609 | 123532.576 | 99.11 |
| ^3B3g | 3 | 0.7050937 | 19.18658 | 154750.177 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2714971 | 7.38781 | 59586.726 | 97.78 |
| ^1Au | 2 | 0.2962098 | 8.06028 | 65010.546 | 97.36 |
| ^1Au | 3 | 0.7807405 | 21.24503 | 171352.725 | 95.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2329455 | 6.33877 | 51125.619 | 99.38 |
| ^3Au | 2 | 0.2697036 | 7.33901 | 59193.094 | 99.19 |
| ^3Au | 3 | 0.7756803 | 21.10733 | 170242.138 | 98.62 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8704408043
2 ^1Ag -108.7645074217
3 ^1Ag -108.7603551441
1 ^3Ag -108.8976199016
2 ^3Ag -108.7854967098
3 ^3Ag -108.7694447200
1 ^1B3u -108.9520120011
2 ^1B3u -108.8394452940
3 ^1B3u -108.7958729575
1 ^3B3u -109.0329738920
2 ^3B3u -108.8582830776
3 ^3B3u -108.8006281333
1 ^1B2u -108.9520120011
2 ^1B2u -108.8394452940
3 ^1B2u -108.7958729575
1 ^3B2u -109.0329738920
2 ^3B2u -108.8582830776
3 ^3B2u -108.8006281333
1 ^1B1g -108.7645076538
2 ^1B1g -108.7586960708
3 ^1B1g -108.4632669848
1 ^3B1g -108.7694436635
2 ^3B1g -108.7586118524
3 ^3B1g -108.4653989493
1 ^1B1u -109.1282595155
2 ^1B1u -108.9747022987
3 ^1B1u -108.8647725610
1 ^3B1u -109.2337816992
2 ^3B1u -109.1915227944
3 ^3B1u -108.9024783192
1 ^1B2g -109.1625275225
2 ^1B2g -108.8309777823
3 ^1B2g -108.6922027785
1 ^3B2g -109.2007891353
2 ^3B2g -108.8616134916
3 ^3B2g -108.7193756357
1 ^1B3g -109.1625275225
2 ^1B3g -108.8309777823
3 ^1B3g -108.6922027785
1 ^3B3g -109.2007891353
2 ^3B3g -108.8616134916
3 ^3B3g -108.7193756357
1 ^1Au -109.1529722280
2 ^1Au -109.1282594857
3 ^1Au -108.6437288591
1 ^3Au -109.1915238659
2 ^3Au -109.1547657473
3 ^3Au -108.6487890701
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.4244693299
Total CCSD energy: -109.3715978888
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.4881603 | 13.28352 | 107138.807 | 2.92 |
| ^1Ag | 2 | 0.5659446 | 15.40013 | 124210.471 | 93.00 |
| ^1Ag | 3 | 0.6015767 | 16.36973 | 132030.825 | 66.86 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4875591 | 13.26716 | 107006.849 | 1.09 |
| ^3Ag | 2 | 0.5373338 | 14.62160 | 117931.133 | 98.37 |
| ^3Ag | 3 | 0.6153196 | 16.74370 | 135047.032 | 97.51 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 |
| ^1B3u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 |
| ^1B3u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 |
| ^3B3u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 |
| ^3B3u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4490494 | 12.21926 | 98554.957 | 71.67 |
| ^1B2u | 2 | 0.5641982 | 15.35261 | 123827.181 | 95.51 |
| ^1B2u | 3 | 0.6180420 | 16.81778 | 135644.545 | 41.58 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3829403 | 10.42034 | 84045.684 | 96.99 |
| ^3B2u | 2 | 0.5339606 | 14.52981 | 117190.812 | 24.62 |
| ^3B2u | 3 | 0.5458095 | 14.85223 | 119791.332 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.5499871 | 14.96591 | 120708.218 | 0.03 |
| ^1B1g | 2 | 0.6015767 | 16.36973 | 132030.820 | 53.60 |
| ^1B1g | 3 | 0.6259902 | 17.03406 | 137388.974 | 74.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4875591 | 13.26716 | 107006.855 | 1.09 |
| ^3B1g | 2 | 0.5452806 | 14.83784 | 119675.266 | 7.32 |
| ^3B1g | 3 | 0.6208353 | 16.89379 | 136257.590 | 84.95 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2607431 | 7.09518 | 57226.496 | 95.96 |
| ^1B1u | 2 | 0.4432215 | 12.06067 | 97275.874 | 96.24 |
| ^1B1u | 3 | 0.5743302 | 15.62832 | 126050.899 | 94.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1448302 | 3.94103 | 31786.558 | 99.40 |
| ^3B1u | 2 | 0.1964845 | 5.34662 | 43123.373 | 99.33 |
| ^3B1u | 3 | 0.5225963 | 14.22057 | 114696.637 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 |
| ^1B2g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 |
| ^1B2g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 |
| ^3B2g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 |
| ^3B2g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2535649 | 6.89985 | 55651.057 | 94.31 |
| ^1B3g | 2 | 0.5672340 | 15.43522 | 124493.462 | 95.29 |
| ^1B3g | 3 | 0.7041589 | 19.16114 | 154545.005 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2092936 | 5.69517 | 45934.635 | 98.71 |
| ^3B3g | 2 | 0.5339044 | 14.52828 | 117178.464 | 98.89 |
| ^3B3g | 3 | 0.6824709 | 18.57098 | 149785.047 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2405755 | 6.54639 | 52800.225 | 97.15 |
| ^1Au | 2 | 0.2607433 | 7.09519 | 57226.531 | 95.96 |
| ^1Au | 3 | 0.7540353 | 20.51835 | 165491.627 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1964839 | 5.34660 | 43123.241 | 99.33 |
| ^3Au | 2 | 0.2321393 | 6.31683 | 50948.679 | 98.94 |
| ^3Au | 3 | 0.7510951 | 20.43834 | 164846.311 | 97.68 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8834375600
2 ^1Ag -108.8056533362
3 ^1Ag -108.7700211823
1 ^3Ag -108.8840388043
2 ^3Ag -108.8342641040
3 ^3Ag -108.7562783317
1 ^1B3u -108.9225484615
2 ^1B3u -108.8073997331
3 ^1B3u -108.7535558593
1 ^3B3u -108.9886575718
2 ^3B3u -108.8376372563
3 ^3B3u -108.8257884154
1 ^1B2u -108.9225484615
2 ^1B2u -108.8073997331
3 ^1B2u -108.7535558593
1 ^3B2u -108.9886575718
2 ^3B2u -108.8376372563
3 ^3B2u -108.8257884154
1 ^1B1g -108.8216107749
2 ^1B1g -108.7700212042
3 ^1B1g -108.7456076591
1 ^3B1g -108.8840387781
2 ^3B1g -108.8263172495
3 ^3B1g -108.7507626233
1 ^1B1u -109.1108547851
2 ^1B1u -108.9283763914
3 ^1B1u -108.7972677265
1 ^3B1u -109.2267676718
2 ^3B1u -109.1751133404
3 ^3B1u -108.8490015522
1 ^1B2g -109.1180330151
2 ^1B2g -108.8043639317
3 ^1B2g -108.6674390296
1 ^3B2g -109.1623042905
2 ^3B2g -108.8376935160
3 ^3B2g -108.6891269925
1 ^1B3g -109.1180330151
2 ^1B3g -108.8043639317
3 ^1B3g -108.6674390296
1 ^3B3g -109.1623042905
2 ^3B3g -108.8376935160
3 ^3B3g -108.6891269925
1 ^1Au -109.1310223598
2 ^1Au -109.1108546246
3 ^1Au -108.6175625468
1 ^3Au -109.1751139443
2 ^3Au -109.1394586230
3 ^3Au -108.6205028237
Total SCF energy: -108.8573436508
Total RSTAR energy: -109.3715978888
Total CC3 energy: -109.4067662786
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3995545 | 10.87243 | 87692.067 | 1.43 |
| ^1Ag | 2 | 0.5235954 | 14.24776 | 114915.909 | 1.21 |
| ^1Ag | 3 | 0.5373488 | 14.62200 | 117934.425 | 13.20 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4019143 | 10.93664 | 88209.989 | 0.55 |
| ^3Ag | 2 | 0.5266364 | 14.33051 | 115583.331 | 97.88 |
| ^3Ag | 3 | 0.5653219 | 15.38319 | 124073.814 | 37.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 |
| ^1B3u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 |
| ^1B3u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 |
| ^3B3u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 |
| ^3B3u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4090072 | 11.12965 | 89766.709 | 41.98 |
| ^1B2u | 2 | 0.5275202 | 14.35455 | 115777.300 | 39.87 |
| ^1B2u | 3 | 0.5417058 | 14.74056 | 118890.676 | 89.57 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3742161 | 10.18294 | 82130.933 | 92.72 |
| ^3B2u | 2 | 0.4272427 | 11.62586 | 93768.930 | 5.58 |
| ^3B2u | 3 | 0.4779081 | 13.00454 | 104888.701 | 28.54 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.4661587 | 12.68482 | 102310.012 | 0.03 |
| ^1B1g | 2 | 0.5235934 | 14.24770 | 114915.478 | 0.65 |
| ^1B1g | 3 | 0.5373451 | 14.62190 | 117933.609 | 7.54 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.4019148 | 10.93666 | 88210.094 | 0.54 |
| ^3B1g | 2 | 0.4529820 | 12.32627 | 99418.067 | 2.05 |
| ^3B1g | 3 | 0.5175815 | 14.08411 | 113596.014 | 2.23 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2525140 | 6.87125 | 55420.410 | 95.78 |
| ^1B1u | 2 | 0.3952512 | 10.75533 | 86747.615 | 96.18 |
| ^1B1u | 3 | 0.5587421 | 15.20415 | 122629.723 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1483202 | 4.03600 | 32552.513 | 99.33 |
| ^3B1u | 2 | 0.1952754 | 5.31371 | 42857.992 | 99.29 |
| ^3B1u | 3 | 0.5138235 | 13.98185 | 112771.228 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 |
| ^1B2g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 |
| ^1B2g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 |
| ^3B2g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 |
| ^3B2g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2495625 | 6.79094 | 54772.626 | 92.93 |
| ^1B3g | 2 | 0.5482542 | 14.91875 | 120327.876 | 93.39 |
| ^1B3g | 3 | 0.6577096 | 17.89719 | 144350.574 | 34.41 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2066024 | 5.62194 | 45343.977 | 98.45 |
| ^3B3g | 2 | 0.5196653 | 14.14081 | 114053.352 | 98.42 |
| ^3B3g | 3 | 0.6217583 | 16.91890 | 136460.173 | 15.36 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2342431 | 6.37408 | 51410.410 | 97.20 |
| ^1Au | 2 | 0.2525119 | 6.87120 | 55419.958 | 95.78 |
| ^1Au | 3 | 0.7298971 | 19.86151 | 160193.894 | 85.06 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1952745 | 5.31369 | 42857.802 | 99.29 |
| ^3Au | 2 | 0.2253833 | 6.13299 | 49465.918 | 98.80 |
| ^3Au | 3 | 0.6660222 | 18.12339 | 146174.984 | 2.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0072118165
2 ^1Ag -108.8831708655
3 ^1Ag -108.8694174964
1 ^3Ag -109.0048519942
2 ^3Ag -108.8801298682
3 ^3Ag -108.8414443811
1 ^1B3u -108.9977590558
2 ^1B3u -108.8792460810
3 ^1B3u -108.8650604931
1 ^3B3u -109.0325502080
2 ^3B3u -108.9795235914
3 ^3B3u -108.9288581875
1 ^1B2u -108.9977590558
2 ^1B2u -108.8792460810
3 ^1B2u -108.8650604931
1 ^3B2u -109.0325502080
2 ^3B2u -108.9795235914
3 ^3B2u -108.9288581875
1 ^1B1g -108.9406075618
2 ^1B1g -108.8831728302
3 ^1B1g -108.8694212123
1 ^3B1g -109.0048515129
2 ^3B1g -108.9537842288
3 ^3B1g -108.8891847511
1 ^1B1u -109.1542523092
2 ^1B1u -109.0115150574
3 ^1B1u -108.8480241418
1 ^3B1u -109.2584461134
2 ^3B1u -109.2114908950
3 ^3B1u -108.8929427511
1 ^1B2g -109.1572038281
2 ^1B2g -108.8585121285
3 ^1B2g -108.7490566624
1 ^3B2g -109.2001639149
2 ^3B2g -108.8871009668
3 ^3B2g -108.7850079743
1 ^1B3g -109.1572038281
2 ^1B3g -108.8585121285
3 ^1B3g -108.7490566624
1 ^3B3g -109.2001639149
2 ^3B3g -108.8871009668
3 ^3B3g -108.7850079743
1 ^1Au -109.1725232152
2 ^1Au -109.1542543681
3 ^1Au -108.6768691833
1 ^3Au -109.2114917616
2 ^3Au -109.1813829709
3 ^3Au -108.7407440404
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 120666.191 30267.807
Date and time (Linux) : Sat Jan 25 17:46:51 2020
Host name : nazare021.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 33 hours 31 minutes 9 seconds
Total wall time used in DALTON: 8 hours 24 minutes 29 seconds
Date and time (Linux) : Sat Jan 25 17:46:51 2020
Host name : nazare021.cluster
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