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BSE-PES/Data/diatomics/N2/QZ/n2_n2-32.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Fri Jan 24 13:55:44 2020
Host name : nazare121
* 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 3.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 7.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 7 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
7 : 0.00000000 0.00000000 1.60000000 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 1.6000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000
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: 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.076852 0.000000 1.000000 0.000000
IC 20.076852 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25172.22 MHz ( 0.839655 cm-1)
@ Nuclear repulsion energy : 15.312500000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Time used in DERHAM is 0.15 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 3.47 seconds
Total CPU time used in HERMIT: 3.85 seconds
Total wall time used in HERMIT: 1.01 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
-15.668964 -1.148624 -0.545599
Huckel EHT eigenvalues for symmetry : 2
-0.569603
Huckel EHT eigenvalues for symmetry : 3
-0.569603
Huckel EHT eigenvalues for symmetry : 5
-15.669651 -0.879286 -0.365475
Huckel EHT eigenvalues for symmetry : 6
-0.447797
Huckel EHT eigenvalues for symmetry : 7
-0.447797
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Fri Jan 24 13:55:45 2020
Host name : nazare121
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 0.24 seconds
@ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.010700
@ MULPOP N _1 -0.00; N _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012039
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011808
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011358
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011379
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011345
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011349
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011349
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.559156722634 9.94D-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 -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655
0.78993038 1.14532578 1.22382274 1.50817761 2.43329868
2.53705965 2.92551258 2.98172449 3.20676634 3.87907178
6.40911180 6.85082365 7.09117016 7.10720800 8.66739739
8.69075432 8.87550472 9.24948211
2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
25.84661694
3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481
2.57847640 3.12009592 3.17767643 6.75892456 7.04300141
8.59118786 8.70166611 8.81028306 9.19707806 10.79336180
25.84661694
4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800
8.69075432 8.87550472 10.56519828
5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288
1.01062558 1.22517156 1.38965997 2.30389188 2.95375952
3.03227460 3.10472172 3.13794467 4.00946833 4.89247743
6.74039174 7.12097248 7.48673111 7.97689611 8.67649176
8.98068860 9.18890422
6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
25.99722915
7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941
3.15998605 3.23176969 3.78687284 7.19871584 7.86595174
8.62254478 8.77472521 9.40572490 9.78548092 12.59587153
25.99722915
8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111
8.98068860 9.18890422 10.98784415
E(LUMO) : -0.04584621 au (symmetry 7)
- E(HOMO) : -0.45351395 au (symmetry 3)
------------------------------------------
gap : 0.40766774 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.584 0.325
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.559156722634
@ Nuclear repulsion: 15.312500000000
@ Electronic energy: -123.871656722634
@ Final gradient norm: 0.000000993521
Date and time (Linux) : Fri Jan 24 13:55:45 2020
Host name : nazare121
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 24Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392
2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146
3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400
4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684
5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602
6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737
7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864
8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891
9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819
10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796
11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796
12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580
13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225
14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225
15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852
16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612
17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612
18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986
19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017
20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017
21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026
22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389
23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389
24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312
25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251
26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501
27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411
28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251
29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411
30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194
Orbital 8 9 10 11 12 13
1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145
2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006
3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290
4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657
5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943
6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313
7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595
8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265
9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977
10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739
11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739
12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486
13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745
14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745
15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227
16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281
17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281
18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469
19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143
20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143
21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092
22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357
23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357
24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366
25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569
26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139
27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008
28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569
29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008
30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
Orbital 8 9 10 11
1 N :px 0.3098 0.1618 -0.0000 -4.1908
2 N :px -0.9055 -0.2144 -0.0000 0.6066
3 N :px 4.0439 0.6820 0.0000 5.3702
4 N :px -0.3461 -0.0930 -0.0000 0.8441
5 N :dxz -0.2631 0.2307 -0.0000 0.1097
6 N :dxz 1.8940 -0.7307 0.0000 -0.4618
7 N :dxz -0.4468 0.0307 -0.0000 0.0385
8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410
9 N :fxyy -0.0322 -0.0187 0.0088 0.1410
10 N :fxzz -0.0523 0.0174 0.0000 0.1083
11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283
12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283
13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046
14 N :g500 -0.1308 0.2361 -0.1436 0.0567
15 N :g500 -0.1308 0.2361 0.4309 0.0567
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504
2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914
3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900
4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463
5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581
6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703
7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147
8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699
9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699
10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697
11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738
12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738
13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315
14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789
15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789
16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745
Orbital 8 9 10 11
1 N :py 0.3098 0.1618 -0.0000 -4.1908
2 N :py -0.9055 -0.2144 -0.0000 0.6066
3 N :py 4.0439 0.6820 0.0000 5.3702
4 N :py -0.3461 -0.0930 0.0000 0.8441
5 N :dyz -0.2631 0.2307 -0.0000 0.1097
6 N :dyz 1.8940 -0.7307 0.0000 -0.4618
7 N :dyz -0.4468 0.0307 -0.0000 0.0385
8 N :fxxy -0.0322 -0.0187 0.0088 0.1410
9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410
10 N :fyzz -0.0523 0.0174 0.0000 0.1083
11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283
12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283
13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046
14 N :g500 -0.1308 0.2361 0.4309 0.0567
15 N :g500 -0.1308 0.2361 -0.1436 0.0567
16 N :g500 -0.1157 -0.1261 -0.0000 0.0370
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219
2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380
3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034
4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355
5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096
6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813
7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813
8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151
Orbital 8
1 N :dxy -2.3806
2 N :dxy 14.2645
3 N :dxy -0.7727
6 N :g500 -1.5746
7 N :g500 -1.5746
8 N :g500 -1.6017
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757
2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293
3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972
4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087
5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597
6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018
7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885
8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024
9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361
10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409
11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409
12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732
13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633
14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633
15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003
16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541
17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541
18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827
19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242
20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242
21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142
22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975
23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975
24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668
25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121
26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242
27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322
28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121
29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322
30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250
Orbital 8 9 10 11 12
1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434
2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482
3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984
4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367
5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219
6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386
7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946
8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396
9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976
10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616
11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616
12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138
13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720
14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720
15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771
16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706
17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706
18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043
19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224
20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224
21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033
22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509
23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509
24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116
25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574
26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148
27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084
28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574
29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084
30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195
4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067
5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417
7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151
8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830
11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417
Orbital 8 9 10
1 N :px -0.1031 0.0000 0.8571
2 N :px -0.7269 0.0000 -0.1772
3 N :px 2.7840 -0.0000 -0.9458
4 N :px 0.1395 0.0000 -0.3058
5 N :dxz -0.0583 -0.0000 0.5634
6 N :dxz 0.3407 0.0000 -2.2018
7 N :dxz -1.0761 -0.0000 0.4199
8 N :fxxx 0.0014 0.0060 0.0226
9 N :fxyy 0.0014 -0.0181 0.0226
10 N :fxzz -0.0629 0.0000 -0.1925
11 N :fxxx -0.4491 0.0008 0.0813
12 N :fxyy -0.4491 -0.0024 0.0813
13 N :fxzz 0.4415 0.0000 0.0127
14 N :g500 -0.0274 -0.1449 0.0722
15 N :g500 -0.0274 0.4346 0.0722
16 N :g500 -0.0037 -0.0000 0.4242
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160
2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613
3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195
4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067
5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823
6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417
7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151
8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787
9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787
10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830
11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168
12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168
13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474
14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336
15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336
16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417
Orbital 8 9 10
1 N :py -0.1031 -0.0000 0.8571
2 N :py -0.7269 0.0000 -0.1772
3 N :py 2.7840 0.0000 -0.9458
4 N :py 0.1395 0.0000 -0.3058
5 N :dyz -0.0583 -0.0000 0.5634
6 N :dyz 0.3407 0.0000 -2.2018
7 N :dyz -1.0761 -0.0000 0.4199
8 N :fxxy 0.0014 -0.0181 0.0226
9 N :fyyy 0.0014 0.0060 0.0226
10 N :fyzz -0.0629 -0.0000 -0.1925
11 N :fxxy -0.4491 -0.0024 0.0813
12 N :fyyy -0.4491 0.0008 0.0813
13 N :fyzz 0.4415 -0.0000 0.0127
14 N :g500 -0.0274 0.4346 0.0722
15 N :g500 -0.0274 -0.1449 0.0722
16 N :g500 -0.0037 -0.0000 0.4242
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535
2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927
3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631
4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967
5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939
6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445
7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445
8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669
Orbital 8
1 N :dxy -2.9823
2 N :dxy 16.5531
3 N :dxy -1.0953
4 N :fxyz -0.0318
5 N :fxyz 0.0343
6 N :g500 -1.8056
7 N :g500 -1.8056
8 N :g500 -1.7804
Total CPU time used in SIRIUS : 0.60 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Fri Jan 24 13:55:45 2020
Host name : nazare121
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 : -109.3047679962702006
Iter. 1: Coupled cluster CC2 energy : -109.3001242085620817
Iter. 2: Coupled cluster CC2 energy : -109.3501383067511057
Iter. 3: Coupled cluster CC2 energy : -109.3690336458154064
Iter. 4: Coupled cluster CC2 energy : -109.3697994681549517
Iter. 5: Coupled cluster CC2 energy : -109.3700276101833140
Iter. 6: Coupled cluster CC2 energy : -109.3700077337581007
Iter. 7: Coupled cluster CC2 energy : -109.3700274839406887
Iter. 8: Coupled cluster CC2 energy : -109.3700344231811954
Iter. 9: Coupled cluster CC2 energy : -109.3700315944052761
Iter. 10: Coupled cluster CC2 energy : -109.3700323225486386
Iter. 11: Coupled cluster CC2 energy : -109.3700319691116363
Iter. 12: Coupled cluster CC2 energy : -109.3700319848926341
Iter. 13: Coupled cluster CC2 energy : -109.3700319816039581
CC2 energy converged to within 0.10D-07 is -109.370031981604
Final 2-norm of the CC vector function: 1.26821584D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total MP2 energy: -109.3047679963
Total CC2 energy: -109.3700319816
+--------------------------------------------+
! 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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5420086267 14.7488049849
2 0.5773737336 15.7111384990
3 0.6151386659 16.7387745791
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.828023354953217
@@ 1 2 -108.792658247955799
@@ 1 3 -108.754893315745662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7479 %
Double Excitation Contribution : 9.2521 %
||T1||/||T2|| : 3.1318
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 | | 0.922275 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.076445 |
| 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.076446 |
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.079832 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117044 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.190523
Printed all double excitations greater than 0.060835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8414 %
Double Excitation Contribution : 19.1586 %
||T1||/||T2|| : 2.0542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | 0.863396 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.094067 |
| 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.109564 |
| 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.129368 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197737 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.129370 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.179824
Printed all double excitations greater than 0.087541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.7943 %
Double Excitation Contribution : 31.2057 %
||T1||/||T2|| : 1.4848
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 | | 0.177591 |
| 2 2 | 1 1 | 82 | | 0.524917 |
| 3 3 | 1 1 | 97 | | 0.524908 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.223469 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.379777 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.223481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.165885
Printed all double excitations greater than 0.111724
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5168417844 14.0639803700
2 0.5437872838 14.7972047079
3 0.6199063778 16.8685106194
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853190197244302
@@ 1 2 -108.826244697808121
@@ 1 3 -108.750125603846215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8096 %
Double Excitation Contribution (+/-): 1.4412 % / 2.7491 %
||T1||/||T2|| : 4.7817
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 | | 0.769597 |
| 5 5 | 1 2 | 140 | | -0.566866 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.048028 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.065971 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.048028 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.065971 |
| 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047395 |
| 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5942 %
Double Excitation Contribution (+/-): 1.6576 % / 2.7482 %
||T1||/||T2|| : 4.6581
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 | | 0.602995 |
| 5 5 | 1 2 | 140 | | 0.705862 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.051681 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.051723 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.055912 |
| 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.051681 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.051723 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.055912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3212 %
Double Excitation Contribution (+/-): 5.2904 % / 1.3884 %
||T1||/||T2|| : 3.7380
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 | | 0.649378 |
| 3 3 | 1 1 | 97 | | 0.649378 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.207201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051687
*******************************************************************************
--------------------------
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. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4454161625 12.1203903323
2 0.5788835211 15.7522219056
3 0.6307101686 17.1624967242
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.924615819059852
@@ 2 2 -108.791148460500423
@@ 2 3 -108.739321812956376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8595 %
Double Excitation Contribution : 25.1405 %
||T1||/||T2|| : 1.7256
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 | | -0.192614 |
| 6 5 | 1 2 | 97 | | 0.823109 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177980 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.275878 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.229030 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.134464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.173043
Printed all double excitations greater than 0.100281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3989 %
Double Excitation Contribution : 5.6011 %
||T1||/||T2|| : 4.1053
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 | | 0.966231 |
+-----------------------------------------------------------------------------+
| 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069793 |
| 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050667 |
| 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.056245 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.093098 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.087403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194318
Printed all double excitations greater than 0.047333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6000 %
Double Excitation Contribution : 9.4000 %
||T1||/||T2|| : 3.1046
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 | | 0.879140 |
| 6 5 | 1 2 | 97 | | 0.320281 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088947 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074740 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.074460 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.066068 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.100966 |
| 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.090144 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190368
Printed all double excitations greater than 0.061319
*******************************************************************************
--------------------------
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. 47
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3977288339 10.8227521102
2 0.5626754220 15.3111770941
3 0.6180273113 16.8173786189
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.972303147718762
@@ 2 2 -108.807356559585088
@@ 2 3 -108.752004670343808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0835 %
Double Excitation Contribution (+/-): 1.4911 % / 4.4254 %
||T1||/||T2|| : 3.9877
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 | | 0.951464 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.049738 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.086605 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.083718 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.105568 |
| 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.072230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2186 %
Double Excitation Contribution (+/-): 0.5716 % / 1.2098 %
||T1||/||T2|| : 7.4253
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 | | 0.968068 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.026735 |
| 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.038362 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.038323 |
| 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.041117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5789 %
Double Excitation Contribution (+/-): 1.2661 % / 3.1550 %
||T1||/||T2|| : 4.6496
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 | | 0.916048 |
| 6 5 | 1 2 | 97 | | 0.221544 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.043615 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.089119 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.061695 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.062108 |
| 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.051027 |
| 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044022 |
| 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.046651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042053
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4454161625 12.1203903323
2 0.5788835211 15.7522219056
3 0.6307101686 17.1624967242
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.924615819059866
@@ 3 2 -108.791148460500423
@@ 3 3 -108.739321812956561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8595 %
Double Excitation Contribution : 25.1405 %
||T1||/||T2|| : 1.7256
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 | | -0.192614 |
| 7 5 | 1 2 | 97 | | 0.823109 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.229030 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.134464 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.275878 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.173043
Printed all double excitations greater than 0.100281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3989 %
Double Excitation Contribution : 5.6011 %
||T1||/||T2|| : 4.1053
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 | | 0.966231 |
+-----------------------------------------------------------------------------+
| 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050667 |
| 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069793 |
| 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.056245 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.087403 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.093098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194318
Printed all double excitations greater than 0.047333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6000 %
Double Excitation Contribution : 9.4000 %
||T1||/||T2|| : 3.1046
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 | | 0.879140 |
| 7 5 | 1 2 | 97 | | 0.320281 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.100966 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.066068 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.074460 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074740 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088947 |
| 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086585 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.090144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.190368
Printed all double excitations greater than 0.061319
*******************************************************************************
--------------------------
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. 55
Start vector guessed from diagonal
... selected element no. 97
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3977288339 10.8227521102
2 0.5626754220 15.3111770941
3 0.6180273113 16.8173786189
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.972303147718776
@@ 3 2 -108.807356559585088
@@ 3 3 -108.752004670343979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0835 %
Double Excitation Contribution (+/-): 1.4911 % / 4.4254 %
||T1||/||T2|| : 3.9877
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 | | 0.951464 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.105568 |
| 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.072230 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.086605 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049738 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.083718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2186 %
Double Excitation Contribution (+/-): 0.5716 % / 1.2098 %
||T1||/||T2|| : 7.4253
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 | | 0.968068 |
+-----------------------------------------------------------------------------+
| 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.026735 |
| 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.041117 |
| 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.038362 |
| 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.038323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5789 %
Double Excitation Contribution (+/-): 1.2661 % / 3.1550 %
||T1||/||T2|| : 4.6496
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 | | 0.916048 |
| 7 5 | 1 2 | 97 | | 0.221544 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.051027 |
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.062108 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.089119 |
| 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.043615 |
| 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046651 |
| 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044022 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.061695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042053
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.6237372315 16.9727534515
2 0.6319358562 17.1958493800
3 0.8146252428 22.1670804688
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.746294750138560
@@ 4 2 -108.738096125371541
@@ 4 3 -108.555406738811413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.9590 %
Double Excitation Contribution : 30.0410 %
||T1||/||T2|| : 1.5260
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 | | 0.579063 |
| 3 2 | 1 1 | 25 | | 0.579069 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.262012 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.225379 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.262010 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.225377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.167283
Printed all double excitations greater than 0.109619
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5437 %
Double Excitation Contribution : 28.4563 %
||T1||/||T2|| : 1.5856
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 | | 0.585928 |
| 3 2 | 1 1 | 25 | | -0.585943 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.237365 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.237364 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.237358 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.237359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.169167
Printed all double excitations greater than 0.106689
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0293 %
Double Excitation Contribution : 99.9707 %
||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 | 5 1 | 44 | | 0.011705 |
| 3 2 | 5 1 | 29 | | -0.011706 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499928 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499932 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499929 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.003421
Printed all double excitations greater than 0.199971
*******************************************************************************
--------------------------
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.***
Start vector guessed from diagonal
... selected element no.***
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 0.6273454454 17.0709379472
2 0.6311422677 17.1742547387
3 0.8151324892 22.1808833465
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.742686536203308
@@ 4 2 -108.738889713860857
@@ 4 3 -108.554899492372243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.0709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7754 %
Double Excitation Contribution (+/-): 0.6996 % / 7.5250 %
||T1||/||T2|| : 3.3405
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 | | -0.663818 |
| 3 2 | 1 1 | 25 | | -0.663847 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.130714 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.109249 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.130707 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.109243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.191599
Printed all double excitations greater than 0.057357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1695 %
Double Excitation Contribution (+/-): 0.7128 % / 9.1177 %
||T1||/||T2|| : 3.0286
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 | | 0.657803 |
| 3 2 | 1 1 | 25 | | -0.657777 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.154380 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.110987 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.154385 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.110991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.189915
Printed all double excitations greater than 0.062707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6584 %
Double Excitation Contribution (+/-): 0.0031 % / 99.3385 %
||T1||/||T2|| : 0.0814
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 | | -0.042950 |
| 2 3 | 2 1 | 41 | | -0.035804 |
| 3 2 | 1 1 | 25 | | -0.042909 |
| 3 2 | 2 1 | 26 | | -0.035773 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.408547 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.573989 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.408741 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.574334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9998
Printed all single excitations greater than 0.016228
Printed all double excitations greater than 0.199341
*******************************************************************************
--------------------------
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 0.2885291549 7.8512776889
2 0.3418753683 9.3029019994
3 0.4617287169 12.5642775160
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.081502826735957
@@ 5 2 -109.028156613280032
@@ 5 3 -108.908303264714974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4998 %
Double Excitation Contribution : 3.5002 %
||T1||/||T2|| : 5.2507
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 | | 0.690139 |
| 7 3 | 1 1 | 101 | | -0.690139 |
+-----------------------------------------------------------------------------+
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.040522 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.040522 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049030 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3087 %
Double Excitation Contribution : 4.6913 %
||T1||/||T2|| : 4.5073
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 | | 0.656441 |
| 6 2 | 1 1 | 85 | | -0.489404 |
| 7 3 | 1 1 | 101 | | -0.489404 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.062321 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070725 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.195252
Printed all double excitations greater than 0.043319
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8394 %
Double Excitation Contribution : 7.1606 %
||T1||/||T2|| : 3.6008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.219390 |
| 5 1 | 1 3 | 57 | | 0.851505 |
| 6 2 | 1 1 | 85 | | 0.238468 |
| 7 3 | 1 1 | 101 | | 0.238468 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.099982 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.065065 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.110939 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.110939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192706
Printed all double excitations greater than 0.053518
*******************************************************************************
--------------------------
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 0.1649712678 4.4890965516
2 0.2139577112 5.8220854846
3 0.3319718686 9.0334140640
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.205060713808820
@@ 5 2 -109.156074270387947
@@ 5 3 -109.038060112982194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2113 %
Double Excitation Contribution (+/-): 0.2776 % / 0.5111 %
||T1||/||T2|| : 11.2157
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 | | 0.688440 |
| 7 3 | 1 1 | 101 | | 0.688440 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004048 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009546 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006364 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004509 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004718 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007860 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006165 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009546 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007860 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006364 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004509 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004718 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006165 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004048 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007757 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009333 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014818 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007505 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008407 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004927 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004522 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017236 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004927 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004522 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004395 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.014749 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014818 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011324 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007505 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009281 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008407 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.017236 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007757 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009333 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008125 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005853 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003683 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003683 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009287 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004987 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006215 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009287 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006215 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003776 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006320 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008049 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006282 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004581 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008935 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008608 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006245 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004786 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009513 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005430 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003987 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007032 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003866 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009513 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005430 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003987 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009287 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006215 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009287 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004987 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006215 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003776 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006320 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009513 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005430 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003987 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008935 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008608 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006245 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006282 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004581 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004786 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007032 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003866 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003987 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008049 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009513 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005430 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014749 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011324 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009281 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008125 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005853 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004395 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199210
Printed all double excitations greater than 0.003552
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1661 %
Double Excitation Contribution (+/-): 0.2114 % / 0.6225 %
||T1||/||T2|| : 10.9051
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 | | -0.696026 |
| 7 3 | 1 1 | 101 | | 0.696026 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003795 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.009986 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007034 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004615 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005136 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.008206 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.006442 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009986 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008206 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007034 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004615 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005136 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006442 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003795 |
| 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.008214 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009542 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016794 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013268 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.010239 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009756 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006896 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004201 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005168 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005224 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018032 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004201 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005168 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005224 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.014528 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016794 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008609 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013268 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008404 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.010239 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018032 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.008214 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009542 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009756 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006896 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009131 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005275 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006184 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005873 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008812 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005989 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004870 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009026 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.009179 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006250 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004552 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009249 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005367 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.003974 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009131 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005275 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006184 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005873 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.009026 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.009179 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006250 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005989 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004870 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004552 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003974 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008812 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009249 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005367 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005155 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004352 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003883 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004147 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005218 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004496 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005155 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004352 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014528 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003883 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008609 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008404 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004147 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005218 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.003653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4465 %
Double Excitation Contribution (+/-): 0.5105 % / 1.0430 %
||T1||/||T2|| : 7.9605
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 | | 0.943263 |
| 5 1 | 2 3 | 58 | | -0.252191 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043598 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043598 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035895 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198440
Printed all double excitations greater than 0.024928
*******************************************************************************
--------------------------
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 0.2473797307 6.7315448990
2 0.4127486530 11.2314621803
3 0.6384835931 17.3740223640
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.122652250862956
@@ 6 2 -108.957283328554013
@@ 6 3 -108.731548388488250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2769 %
Double Excitation Contribution : 6.7231 %
||T1||/||T2|| : 3.7248
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 | | 0.951619 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107739 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.129250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution : 3.1392 %
||T1||/||T2|| : 5.5548
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 | | 0.954437 |
| 5 2 | 2 1 | 50 | | -0.207003 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.039044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5332 %
Double Excitation Contribution : 14.4668 %
||T1||/||T2|| : 2.4315
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 | | 0.668844 |
| 6 1 | 1 2 | 17 | | 0.573421 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 |
| 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.086901 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.146777 |
| 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.098860 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.205646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.184968
Printed all double excitations greater than 0.076070
*******************************************************************************
--------------------------
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 0.2137133397 5.8154357980
2 0.3707319972 10.0881308148
3 0.6308233600 17.1655768177
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.156318641881029
@@ 6 2 -108.999299984400167
@@ 6 3 -108.739208621598095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1326 %
Double Excitation Contribution (+/-): 0.5799 % / 1.2876 %
||T1||/||T2|| : 7.2491
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 | | 0.972845 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052383 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041056 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.2170 % / 0.6803 %
||T1||/||T2|| : 10.5094
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 | | 0.954110 |
| 5 2 | 2 1 | 50 | | -0.234442 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 |
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 |
| 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 |
| 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005734 |
| 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.007632 |
| 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.013391 |
| 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.008126 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 |
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 |
| 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 |
| 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 |
| 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 |
| 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007867 |
| 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005306 |
| 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005198 |
| 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004358 |
| 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007867 |
| 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004358 |
| 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005927 |
| 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009396 |
| 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006035 |
| 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004299 |
| 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004785 |
| 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004254 |
| 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005376 |
| 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007374 |
| 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004300 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007157 |
| 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.006936 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.008782 |
| 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.010498 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.015909 |
| 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.016364 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009904 |
| 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012096 |
| 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004034 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.011707 |
| 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.003895 |
| 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006313 |
| 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007851 |
| 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.006691 |
| 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.009373 |
| 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.015987 |
| 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010210 |
| 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.003890 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017108 |
| 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004257 |
| 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004314 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004336 |
| 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004225 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005368 |
| 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.005939 |
| 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004416 |
| 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004045 |
| 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004461 |
| 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004285 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010419 |
| 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004440 |
| 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005059 |
| 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007858 |
| 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006740 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004532 |
| 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 |
| 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.005578 |
| 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.004106 |
| 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004588 |
| 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004143 |
| 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004130 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.013761 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004270 |
| 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.003883 |
| 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004834 |
| 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.005537 |
| 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004823 |
| 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004238 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004605 |
| 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.003938 |
| 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006290 |
| 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003878 |
| 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008313 |
| 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004809 |
| 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007476 |
| 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005147 |
| 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.008323 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.010712 |
| 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004220 |
| 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008762 |
| 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005482 |
| 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006204 |
| 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005482 |
| 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004611 |
| 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007208 |
| 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004179 |
| 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004834 |
| 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004771 |
| 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004049 |
| 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004077 |
| 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005857 |
| 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004922 |
| 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009270 |
| 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004434 |
| 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004342 |
| 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007436 |
| 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004541 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.007307 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5114 %
Double Excitation Contribution (+/-): 0.8924 % / 3.5962 %
||T1||/||T2|| : 4.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.901185 |
| 6 1 | 2 3 | 34 | | 0.212480 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.110993 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.064333 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.062172 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.044106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
*******************************************************************************
--------------------------
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 0.2473797307 6.7315448990
2 0.4127486530 11.2314621803
3 0.6384835931 17.3740223640
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.122652250862956
@@ 7 2 -108.957283328554013
@@ 7 3 -108.731548388488250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2769 %
Double Excitation Contribution : 6.7231 %
||T1||/||T2|| : 3.7248
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 | | 0.951619 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.129250 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.193160
Printed all double excitations greater than 0.051858
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8608 %
Double Excitation Contribution : 3.1392 %
||T1||/||T2|| : 5.5548
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 | | 0.954437 |
| 5 3 | 2 1 | 58 | | -0.207003 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.039044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5332 %
Double Excitation Contribution : 14.4668 %
||T1||/||T2|| : 2.4315
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 | | 0.668844 |
| 7 1 | 1 2 | 17 | | 0.573421 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 |
| 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.098860 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.205646 |
| 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.086901 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.146777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.184968
Printed all double excitations greater than 0.076070
*******************************************************************************
--------------------------
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 0.2137133397 5.8154357980
2 0.3707319972 10.0881308148
3 0.6308233600 17.1655768177
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.156318641881029
@@ 7 2 -108.999299984400167
@@ 7 3 -108.739208621598124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1326 %
Double Excitation Contribution (+/-): 0.5799 % / 1.2876 %
||T1||/||T2|| : 7.2491
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 | | 0.972845 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041056 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041166 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1027 %
Double Excitation Contribution (+/-): 0.2170 % / 0.6803 %
||T1||/||T2|| : 10.5094
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 | | 0.954110 |
| 5 3 | 2 1 | 58 | | -0.234442 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 |
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 |
| 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 |
| 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005734 |
| 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.007632 |
| 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.013391 |
| 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.008126 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 |
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 |
| 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 |
| 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 |
| 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 |
| 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007867 |
| 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004358 |
| 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007867 |
| 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005306 |
| 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005198 |
| 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004358 |
| 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005927 |
| 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009396 |
| 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006035 |
| 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004299 |
| 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004225 |
| 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.005939 |
| 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004416 |
| 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006313 |
| 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.006691 |
| 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.009373 |
| 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.015987 |
| 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010210 |
| 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.003890 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017108 |
| 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004257 |
| 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007851 |
| 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004314 |
| 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.006936 |
| 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.010498 |
| 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.003895 |
| 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.016364 |
| 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012096 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.007307 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.011707 |
| 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004785 |
| 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004254 |
| 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005376 |
| 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007374 |
| 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004300 |
| 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004045 |
| 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004611 |
| 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004834 |
| 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004771 |
| 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004461 |
| 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004285 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010419 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.013761 |
| 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005482 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004270 |
| 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.003883 |
| 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004834 |
| 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.005537 |
| 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004823 |
| 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004238 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004605 |
| 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.003938 |
| 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006740 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004532 |
| 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 |
| 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.005578 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007208 |
| 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008313 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004179 |
| 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004809 |
| 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006290 |
| 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003878 |
| 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007476 |
| 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005147 |
| 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.008323 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.010712 |
| 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004220 |
| 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008762 |
| 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.004106 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004049 |
| 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004588 |
| 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005482 |
| 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006204 |
| 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004440 |
| 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005059 |
| 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007858 |
| 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004143 |
| 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004130 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003870 |
| 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005857 |
| 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004336 |
| 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005368 |
| 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004541 |
| 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004922 |
| 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009270 |
| 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004434 |
| 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004342 |
| 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007436 |
| 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007157 |
| 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004077 |
| 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.008782 |
| 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.015909 |
| 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009904 |
| 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199101
Printed all double excitations greater than 0.003789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5114 %
Double Excitation Contribution (+/-): 0.8924 % / 3.5962 %
||T1||/||T2|| : 4.6129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.901185 |
| 7 1 | 2 3 | 34 | | 0.212480 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.064333 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.062172 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.110993 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.044106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 49532
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571120272 6.9963741577
2 0.2885292867 7.8512812763
3 0.7508670414 20.4321315532
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.112919954383926
@@ 8 2 -109.081502694900891
@@ 8 3 -108.619164940238363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0883 %
Double Excitation Contribution : 2.9117 %
||T1||/||T2|| : 5.7745
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 | | 0.690954 |
| 7 2 | 1 1 | 25 | | -0.690954 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.037809 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.037809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197067
Printed all double excitations greater than 0.034127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4999 %
Double Excitation Contribution : 3.5001 %
||T1||/||T2|| : 5.2508
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 | | 0.690139 |
| 7 2 | 1 1 | 25 | | 0.690139 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.039446 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.039447 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049029 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.196469
Printed all double excitations greater than 0.037417
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7264 %
Double Excitation Contribution : 8.2736 %
||T1||/||T2|| : 3.3297
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 | | 0.669453 |
| 7 2 | 2 1 | 26 | | 0.669347 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.087399 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100611 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100611 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.087404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.191548
Printed all double excitations greater than 0.057528
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 98992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2139561076 5.8220418478
2 0.2538889076 6.9086686124
3 0.7487693374 20.3750501245
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.156075874009986
@@ 8 2 -109.116143073964935
@@ 8 3 -108.621262644208770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1662 %
Double Excitation Contribution (+/-): 0.2114 % / 0.6225 %
||T1||/||T2|| : 10.9055
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 | | 0.696039 |
| 7 2 | 1 1 | 25 | | 0.696014 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.018872 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.018868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9140 %
Double Excitation Contribution (+/-): 0.2515 % / 0.8345 %
||T1||/||T2|| : 9.5435
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 | | 0.697253 |
| 7 2 | 1 1 | 25 | | -0.697251 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022082 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022087 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.024292 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.024292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6515 %
Double Excitation Contribution (+/-): 0.5405 % / 1.8080 %
||T1||/||T2|| : 6.4484
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 | | 0.687664 |
| 7 2 | 2 1 | 26 | | 0.687816 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.039208 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.045765 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.045792 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.039184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197638
Printed all double excitations greater than 0.030649
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 : -109.3700319816039581
Iter. 1: Coupled cluster CCSD energy : -108.9470631682623463
Iter. 2: Coupled cluster CCSD energy : -109.1372693162441010
Iter. 3: Coupled cluster CCSD energy : -109.1427610876144882
Iter. 4: Coupled cluster CCSD energy : -109.1523764632895990
Iter. 5: Coupled cluster CCSD energy : -109.1571471349688807
Iter. 6: Coupled cluster CCSD energy : -109.1590417943619968
Iter. 7: Coupled cluster CCSD energy : -109.1595111914520544
Iter. 8: Coupled cluster CCSD energy : -109.1597383259425555
Iter. 9: Coupled cluster CCSD energy : -109.1597826168727039
Iter. 10: Coupled cluster CCSD energy : -109.1597497342698375
Iter. 11: Coupled cluster CCSD energy : -109.1597680250629878
Iter. 12: Coupled cluster CCSD energy : -109.1597655961874267
Iter. 13: Coupled cluster CCSD energy : -109.1597660391409335
Iter. 14: Coupled cluster CCSD energy : -109.1597661833590394
Iter. 15: Coupled cluster CCSD energy : -109.1597666331459351
Iter. 16: Coupled cluster CCSD energy : -109.1597668283845195
Iter. 17: Coupled cluster CCSD energy : -109.1597668755676267
Iter. 18: Coupled cluster CCSD energy : -109.1597668423961522
Iter. 19: Coupled cluster CCSD energy : -109.1597668601194755
Iter. 20: Coupled cluster CCSD energy : -109.1597668651179163
CCSD energy converged to within 0.10D-07 is -109.159766865118
Final 2-norm of the CC vector function: 2.05228073D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.3700319816
Total CCSD energy: -109.1597668651
+--------------------------------------------+
! 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 0.2412229770 6.5640111081
2 0.3042167381 8.2781585424
3 0.3694380743 10.0529213810
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.918543888093623
@@ 1 2 -108.855550127058024
@@ 1 3 -108.790328790837307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1936 %
Double Excitation Contribution : 98.8064 %
||T1||/||T2|| : 0.1099
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 | | -0.065478 |
| 2 2 | 2 1 | 83 | | 0.026622 |
| 3 3 | 1 1 | 97 | | -0.065477 |
| 3 3 | 2 1 | 98 | | 0.026622 |
| 5 5 | 1 2 | 140 | | -0.024589 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.396564 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.396564 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.731504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.021851
Printed all double excitations greater than 0.198803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0388 %
Double Excitation Contribution : 99.9612 %
||T1||/||T2|| : 0.0197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 86 | | 0.013318 |
| 2 2 | 11 1 | 92 | | 0.004044 |
| 3 3 | 5 1 | 101 | | 0.013318 |
| 3 3 | 11 1 | 107 | | 0.004044 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282290 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564580 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282291 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282291 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564580 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.003942
Printed all double excitations greater than 0.199961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1300 %
Double Excitation Contribution : 91.8700 %
||T1||/||T2|| : 0.2975
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 | | -0.183488 |
| 2 2 | 2 1 | 83 | | 0.064249 |
| 3 3 | 1 1 | 97 | | 0.183488 |
| 3 3 | 2 1 | 98 | | -0.064248 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200284 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200285 |
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.599337 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.599339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.057026
Printed all double excitations greater than 0.191698
--------------------------
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 0.4254098789 11.5759916610
2 0.4316245283 11.7451008734
3 0.5176842200 14.0869042096
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.734356986234246
@@ 1 2 -108.728142336840250
@@ 1 3 -108.642082645127189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3460 %
Double Excitation Contribution (+/-): 10.9171 % / 75.7370 %
||T1||/||T2|| : 0.3924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.337600 |
| 5 5 | 2 2 | 141 | | 0.086164 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.296016 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.561035 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.561035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9157
Printed all single excitations greater than 0.073064
Printed all double excitations greater than 0.186176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.6721 %
Double Excitation Contribution (+/-): 51.1878 % / 47.1401 %
||T1||/||T2|| : 0.1304
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 | | -0.079630 |
| 1 1 | 2 3 | 56 | | 0.037343 |
| 1 1 | 6 3 | 60 | | 0.026258 |
| 2 2 | 1 1 | 82 | | -0.053436 |
| 3 3 | 1 1 | 97 | | -0.053436 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.217144 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.261585 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.217144 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.261585 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.632181 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.373388 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.373388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.025862
Printed all double excitations greater than 0.198321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4746 %
Double Excitation Contribution (+/-): 0.5607 % / 1.9647 %
||T1||/||T2|| : 6.2128
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 | | 0.848751 |
| 5 5 | 1 2 | 140 | | -0.421814 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.043625 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.043625 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.053627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031783
*******************************************************************************
--------------------------
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 0.3449348789 9.3861555185
2 0.4378496497 11.9144950447
3 0.4647005077 12.6451440573
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.814831986169295
@@ 2 2 -108.721917215397809
@@ 2 3 -108.695066357427848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9605 %
Double Excitation Contribution : 82.0395 %
||T1||/||T2|| : 0.4679
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 | | -0.104066 |
| 6 5 | 1 2 | 97 | | 0.400129 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677176 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188404 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.515175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.084760
Printed all double excitations greater than 0.181151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7804 %
Double Excitation Contribution : 90.2196 %
||T1||/||T2|| : 0.3293
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 | | -0.080693 |
| 6 5 | 1 2 | 97 | | -0.290097 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300644 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.781425 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.326034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.062547
Printed all double excitations greater than 0.189968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4733 %
Double Excitation Contribution : 62.5267 %
||T1||/||T2|| : 0.7742
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 | | 0.594052 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 |
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.515791 |
| 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.202954 |
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.166394 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.160686 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.363273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.122431
Printed all double excitations greater than 0.158148
*******************************************************************************
--------------------------
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 0.3106646319 8.4536146585
2 0.3553930203 9.6707360217
3 0.3985089853 10.8439811115
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.849102233240515
@@ 2 2 -108.804373844790277
@@ 2 3 -108.761257879768579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5233 %
Double Excitation Contribution (+/-): 5.2181 % / 92.2585 %
||T1||/||T2|| : 0.1609
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 | | -0.135471 |
| 2 1 | 2 3 | 32 | | 0.049025 |
| 2 1 | 3 3 | 33 | | 0.042693 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619726 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.217006 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.031770
Printed all double excitations greater than 0.197461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9773 %
Double Excitation Contribution (+/-): 10.3873 % / 23.6354 %
||T1||/||T2|| : 1.3926
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 | | 0.797330 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.185177 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.313575 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.360438 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.212298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.162453
Printed all double excitations greater than 0.116658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7061 %
Double Excitation Contribution (+/-): 10.4108 % / 11.8831 %
||T1||/||T2|| : 1.8670
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 | | 0.863561 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.310945 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.217094 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.150933 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.119237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.176302
Printed all double excitations greater than 0.094433
*******************************************************************************
--------------------------
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 0.3449348789 9.3861555185
2 0.4378496497 11.9144950447
3 0.4647005077 12.6451440573
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.814831986169310
@@ 3 2 -108.721917215397809
@@ 3 3 -108.695066357427862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.9605 %
Double Excitation Contribution : 82.0395 %
||T1||/||T2|| : 0.4679
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 | | -0.104066 |
| 7 5 | 1 2 | 97 | | 0.400129 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188404 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677176 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.515175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.084760
Printed all double excitations greater than 0.181151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7804 %
Double Excitation Contribution : 90.2196 %
||T1||/||T2|| : 0.3293
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 | | -0.080693 |
| 7 5 | 1 2 | 97 | | -0.290097 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300644 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.326034 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.781425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.062547
Printed all double excitations greater than 0.189968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4733 %
Double Excitation Contribution : 62.5267 %
||T1||/||T2|| : 0.7742
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 | | 0.594052 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.166394 |
| 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.202954 |
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.515791 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.363273 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.160686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.122431
Printed all double excitations greater than 0.158148
*******************************************************************************
--------------------------
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 0.3106646319 8.4536146585
2 0.3553930203 9.6707360217
3 0.3985089853 10.8439811115
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.849102233240515
@@ 3 2 -108.804373844790277
@@ 3 3 -108.761257879768579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5233 %
Double Excitation Contribution (+/-): 5.2181 % / 92.2585 %
||T1||/||T2|| : 0.1609
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 | | -0.135471 |
| 3 1 | 2 3 | 32 | | 0.049025 |
| 3 1 | 3 3 | 33 | | 0.042693 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619726 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.217006 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.031770
Printed all double excitations greater than 0.197461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.9773 %
Double Excitation Contribution (+/-): 10.3873 % / 23.6354 %
||T1||/||T2|| : 1.3926
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 | | 0.797330 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.360438 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.185177 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.313575 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.212298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.162453
Printed all double excitations greater than 0.116658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7061 %
Double Excitation Contribution (+/-): 10.4108 % / 11.8831 %
||T1||/||T2|| : 1.8670
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 | | 0.863561 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.217094 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.310945 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.119237 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.150933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.176302
Printed all double excitations greater than 0.094433
*******************************************************************************
--------------------------
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 0.3042166902 8.2781572397
2 0.3694394938 10.0529600071
3 0.3818060835 10.3894720328
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.855550174932418
@@ 4 2 -108.790327371355943
@@ 4 3 -108.777960781582152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0294 %
Double Excitation Contribution : 99.9706 %
||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 | 5 1 | 44 | | 0.011595 |
| 2 3 | 11 1 | 50 | | 0.003520 |
| 3 2 | 5 1 | 29 | | -0.011595 |
| 3 2 | 11 1 | 35 | | -0.003520 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491580 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491580 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491580 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.003432
Printed all double excitations greater than 0.199971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6119 %
Double Excitation Contribution : 95.3881 %
||T1||/||T2|| : 0.2199
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 | | 0.138200 |
| 2 3 | 2 1 | 41 | | -0.048387 |
| 3 2 | 1 1 | 25 | | 0.138200 |
| 3 2 | 2 1 | 26 | | -0.048387 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.480081 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.422632 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.480081 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.422632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.042951
Printed all double excitations greater than 0.195334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0233 %
Double Excitation Contribution : 99.9767 %
||T1||/||T2|| : 0.0153
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 | | 0.008031 |
| 2 3 | 5 1 | 44 | | -0.006212 |
| 3 2 | 1 1 | 25 | | 0.008031 |
| 3 2 | 5 1 | 29 | | -0.006212 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.460448 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.521903 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460448 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.521903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.003056
Printed all double excitations greater than 0.199977
*******************************************************************************
--------------------------
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 0.2411159586 6.5610989875
2 0.3016368939 8.2079574118
3 0.3950315849 10.7493562310
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.918650906557389
@@ 4 2 -108.858129971218943
@@ 4 3 -108.764735280248416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2495 %
Double Excitation Contribution (+/-): 0.0717 % / 99.6788 %
||T1||/||T2|| : 0.0500
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 | | -0.030136 |
| 2 3 | 5 1 | 44 | | 0.011249 |
| 3 2 | 1 1 | 25 | | -0.030136 |
| 3 2 | 5 1 | 29 | | 0.011249 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.487621 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484269 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.487621 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.009991
Printed all double excitations greater than 0.199750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9330 %
Double Excitation Contribution (+/-): 0.1622 % / 98.9048 %
||T1||/||T2|| : 0.0970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.063323 |
| 3 2 | 1 1 | 25 | | -0.063323 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.492750 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.478013 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.492750 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.478013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.019318
Printed all double excitations greater than 0.199065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4359 %
Double Excitation Contribution (+/-): 9.4651 % / 80.0989 %
||T1||/||T2|| : 0.3413
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 | | -0.208306 |
| 2 3 | 2 1 | 41 | | 0.074188 |
| 3 2 | 1 1 | 25 | | 0.208306 |
| 3 2 | 2 1 | 26 | | -0.074187 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.256303 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.392370 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.189679 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.406472 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.189683 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392369 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.406471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.064609
Printed all double excitations greater than 0.189277
*******************************************************************************
--------------------------
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 0.1756093397 4.7785732144
2 0.2663418085 7.2475292833
3 0.5307280394 14.4418445917
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.984157525381448
@@ 5 2 -108.893425056579360
@@ 5 3 -108.629038825696099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5898 %
Double Excitation Contribution : 5.4102 %
||T1||/||T2|| : 4.1813
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 | | 0.681555 |
| 7 3 | 1 1 | 101 | | -0.681555 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.051593 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.083347 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.083347 |
| 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.051593 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.060999 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9622 %
Double Excitation Contribution : 5.0378 %
||T1||/||T2|| : 4.3416
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 | | 0.685725 |
| 5 1 | 2 3 | 58 | | -0.214560 |
| 6 2 | 1 1 | 85 | | -0.459180 |
| 7 3 | 1 1 | 101 | | -0.459180 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061161 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.051262 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194897
Printed all double excitations greater than 0.044890
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2996 %
Double Excitation Contribution : 6.7004 %
||T1||/||T2|| : 3.7316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 29 | | 0.229038 |
| 5 1 | 1 3 | 57 | | 0.641390 |
| 5 1 | 2 3 | 58 | | 0.423726 |
| 6 2 | 1 1 | 85 | | 0.332911 |
| 7 3 | 1 1 | 101 | | 0.332911 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053196 |
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078679 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070555 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070555 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070353 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.193183
Printed all double excitations greater than 0.051770
*******************************************************************************
--------------------------
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 0.0161450485 0.4393291190
2 0.0930801895 2.5328407997
3 0.2541069647 6.9146022457
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.143621816572860
@@ 5 2 -109.066686675584847
@@ 5 3 -108.905659900460691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4259 %
Double Excitation Contribution (+/-): 0.1656 % / 0.4085 %
||T1||/||T2|| : 13.1603
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 | | 0.689138 |
| 7 3 | 1 1 | 101 | | 0.689138 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004245 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003459 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006991 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005203 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003812 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003904 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006456 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004302 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006991 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006456 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005203 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003812 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003904 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004302 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004245 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003459 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004495 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003256 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005074 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 |
| 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003344 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006308 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003291 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003256 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005074 |
| 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003344 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003291 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003842 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003617 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007772 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004495 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007189 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005137 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006308 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006533 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004574 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 |
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003198 |
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003198 |
| 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003102 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010390 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005767 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003639 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006611 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010390 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006611 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003494 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004380 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003433 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003350 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003391 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007398 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003491 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003494 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003328 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011625 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004367 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003596 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005422 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006429 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004118 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003588 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010573 |
| 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003150 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005603 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004361 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003394 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003217 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003135 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010573 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005603 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004361 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003817 |
| 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003102 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010390 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006611 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010390 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005767 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003639 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006611 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004380 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003433 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003350 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003391 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007398 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003494 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003491 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003494 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003328 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010573 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005603 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004361 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005422 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006429 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004118 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004367 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003596 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003588 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003394 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003217 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003135 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004361 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011625 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010573 |
| 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003150 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005603 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003817 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007772 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007189 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005137 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006533 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004574 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003842 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199425
Printed all double excitations greater than 0.003031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2812 %
Double Excitation Contribution (+/-): 0.0889 % / 0.6299 %
||T1||/||T2|| : 11.7524
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 | | -0.696101 |
| 7 3 | 1 1 | 101 | | 0.696101 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.020354 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.020354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0062 %
Double Excitation Contribution (+/-): 0.1615 % / 0.8323 %
||T1||/||T2|| : 9.9813
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 | | 0.932909 |
| 5 1 | 2 3 | 58 | | -0.292361 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028359 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019938
*******************************************************************************
--------------------------
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 0.1756041981 4.7784333027
2 0.3052850140 8.3072278094
3 0.5553796318 15.1126485430
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.984162667042128
@@ 6 2 -108.854481851121960
@@ 6 3 -108.604387233330542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6407 %
Double Excitation Contribution : 5.3593 %
||T1||/||T2|| : 4.2023
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 | | 0.962292 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060556 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution : 4.1434 %
||T1||/||T2|| : 4.8099
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 | | 0.939923 |
| 5 2 | 2 1 | 50 | | -0.245078 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.047094 |
| 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.044581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3028 %
Double Excitation Contribution : 42.6972 %
||T1||/||T2|| : 1.1585
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 | | 0.232164 |
| 6 1 | 1 2 | 17 | | 0.697978 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.172304 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.464528 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.296537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.151397
Printed all double excitations greater than 0.130686
*******************************************************************************
--------------------------
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 0.1308548343 3.5607411717
2 0.2585206670 7.0347051955
3 0.5670820638 15.4310879165
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.028912030823349
@@ 6 2 -108.901246198135183
@@ 6 3 -108.592684801323657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8448 %
Double Excitation Contribution (+/-): 0.1462 % / 1.0090 %
||T1||/||T2|| : 9.2500
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 | | 0.976735 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035793 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.027363 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0494 %
Double Excitation Contribution (+/-): 0.1172 % / 0.8333 %
||T1||/||T2|| : 10.2079
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 | | 0.944017 |
| 5 2 | 2 1 | 50 | | -0.265978 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.019547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7658 %
Double Excitation Contribution (+/-): 0.1783 % / 10.0558 %
||T1||/||T2|| : 2.9616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.922626 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.129860 |
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.065287 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.213989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.189490
Printed all double excitations greater than 0.063982
*******************************************************************************
--------------------------
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 0.1756041981 4.7784333027
2 0.3052850140 8.3072278094
3 0.5553796318 15.1126485430
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.984162667042142
@@ 7 2 -108.854481851121975
@@ 7 3 -108.604387233330542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6407 %
Double Excitation Contribution : 5.3593 %
||T1||/||T2|| : 4.2023
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 | | 0.962292 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107091 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046300
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8566 %
Double Excitation Contribution : 4.1434 %
||T1||/||T2|| : 4.8099
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 | | 0.939923 |
| 5 3 | 2 1 | 58 | | -0.245078 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.047094 |
| 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.044581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195813
Printed all double excitations greater than 0.040711
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.3028 %
Double Excitation Contribution : 42.6972 %
||T1||/||T2|| : 1.1585
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 | | 0.232164 |
| 7 1 | 1 2 | 17 | | 0.697978 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.464528 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.172304 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.296537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.151397
Printed all double excitations greater than 0.130686
*******************************************************************************
--------------------------
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 0.1308548343 3.5607411717
2 0.2585206670 7.0347051955
3 0.5670820638 15.4310879165
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.028912030823363
@@ 7 2 -108.901246198135198
@@ 7 3 -108.592684801323657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8448 %
Double Excitation Contribution (+/-): 0.1462 % / 1.0090 %
||T1||/||T2|| : 9.2500
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 | | 0.976735 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.027363 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025504 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0494 %
Double Excitation Contribution (+/-): 0.1172 % / 0.8333 %
||T1||/||T2|| : 10.2079
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 | | 0.944017 |
| 5 3 | 2 1 | 58 | | -0.265978 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.019547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7658 %
Double Excitation Contribution (+/-): 0.1783 % / 10.0558 %
||T1||/||T2|| : 2.9616
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.922626 |
+-----------------------------------------------------------------------------+
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.129860 |
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.065287 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.213989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.189490
Printed all double excitations greater than 0.063982
*******************************************************************************
--------------------------
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 0.1518334957 4.1315995866
2 0.1756096530 4.7785817396
3 0.6828392079 18.5810000406
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.007933369447116
@@ 8 2 -108.984157212088235
@@ 8 3 -108.476927657187048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2819 %
Double Excitation Contribution : 3.7181 %
||T1||/||T2|| : 5.0887
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 | | 0.687070 |
| 7 2 | 1 1 | 25 | | -0.687070 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.041816 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.041816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5897 %
Double Excitation Contribution : 5.4103 %
||T1||/||T2|| : 4.1813
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 | | 0.681555 |
| 7 2 | 1 1 | 25 | | 0.681555 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.046803 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.046803 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061000 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061000 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.046620 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.046620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6421 %
Double Excitation Contribution : 17.3579 %
||T1||/||T2|| : 2.1820
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 | | 0.633025 |
| 7 2 | 2 1 | 26 | | 0.632987 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.147212 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.111152 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.111148 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.147218 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.158017 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.084374 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.084378 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.158023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.181815
Printed all double excitations greater than 0.083326
*******************************************************************************
--------------------------
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 0.0930801629 2.5328400749
2 0.1338786833 3.6430242884
3 0.6859020235 18.6643434922
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.066686702222526
@@ 8 2 -109.025888181834148
@@ 8 3 -108.473864841605106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2812 %
Double Excitation Contribution (+/-): 0.0889 % / 0.6299 %
||T1||/||T2|| : 11.7524
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 | | 0.696100 |
| 7 2 | 1 1 | 25 | | 0.696100 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007979 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006553 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004830 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007979 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006553 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004830 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004414 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006095 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003808 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004405 |
| 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003651 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004414 |
| 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003651 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006095 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003808 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004405 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005524 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003665 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009337 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006736 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005373 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015898 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008495 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008090 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015898 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008495 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008090 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009337 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006736 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005373 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005524 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003665 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010685 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006679 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.005881 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003732 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003440 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003710 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006906 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003748 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011944 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003445 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003921 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006251 |
| 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003424 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004007 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003561 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010624 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005595 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004411 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003753 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.005881 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003732 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010685 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006679 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003440 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003710 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006906 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003748 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010624 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003921 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006251 |
| 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003424 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003445 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004007 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003561 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005595 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004411 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011944 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003753 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005225 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005225 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003638 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012148 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006511 |
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005704 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005644 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004200 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006968 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004567 |
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003732 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003860 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005701 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003502 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006321 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003478 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005225 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005225 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003638 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006321 |
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003732 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005701 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012148 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006511 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005704 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005644 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003502 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006968 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003860 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004200 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004567 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
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 : 3.6430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8435 %
Double Excitation Contribution (+/-): 0.1034 % / 1.0531 %
||T1||/||T2|| : 9.2447
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 | | 0.696100 |
| 7 2 | 1 1 | 25 | | -0.696100 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022007 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022007 |
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030072 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.198840
Printed all double excitations greater than 0.021509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9449 %
Double Excitation Contribution (+/-): 0.9099 % / 4.1452 %
||T1||/||T2|| : 4.3338
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 | | 0.676167 |
| 7 2 | 2 1 | 26 | | 0.676190 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.058068 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.084632 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.058417 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.084635 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.058067 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.058415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194879
Printed all double excitations greater than 0.044967
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 : -109.1597668651179163
Iter. 1: Coupled cluster CC3 energy : -109.2533662005906478
Iter. 2: Coupled cluster CC3 energy : -109.2204496831308376
Iter. 3: Coupled cluster CC3 energy : -109.2234296710527843
Iter. 4: Coupled cluster CC3 energy : -109.2257022775134772
Iter. 5: Coupled cluster CC3 energy : -109.2270979802572128
Iter. 6: Coupled cluster CC3 energy : -109.2280353704466336
Iter. 7: Coupled cluster CC3 energy : -109.2285156125524850
Iter. 8: Coupled cluster CC3 energy : -109.2285752395869451
Iter. 9: Coupled cluster CC3 energy : -109.2285898476740869
Iter. 10: Coupled cluster CC3 energy : -109.2285824442147089
Iter. 11: Coupled cluster CC3 energy : -109.2285880819528785
Iter. 12: Coupled cluster CC3 energy : -109.2285902923655101
Iter. 13: Coupled cluster CC3 energy : -109.2285930157433711
Iter. 14: Coupled cluster CC3 energy : -109.2285941249698453
Iter. 15: Coupled cluster CC3 energy : -109.2285943864895188
Iter. 16: Coupled cluster CC3 energy : -109.2285944613106210
Iter. 17: Coupled cluster CC3 energy : -109.2285944572141574
CC3 energy converged to within 0.10D-07 is -109.228594457214
Final 2-norm of the CC vector function: 5.75717631D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.1597668651
Total CC3 energy: -109.2285944572
+--------------------------------------------+
! 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= 0.369438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1682434166 4.5781362491
2 0.2421841618 6.5901662756
3 0.2948093812 8.0221713405
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.060351040644463
@@ 1 2 -108.986410295439271
@@ 1 3 -108.933785076016250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8382 %
Double Excitation Contribution : 99.1618 %
||T1||/||T2|| : 0.0919
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 | | -0.018640 |
| 2 2 | 1 1 | 82 | | -0.054662 |
| 2 2 | 2 1 | 83 | | 0.022689 |
| 3 3 | 1 1 | 97 | | -0.054662 |
| 3 3 | 2 1 | 98 | | 0.022689 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397807 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220640 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397807 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.018310
Printed all double excitations greater than 0.199160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0354 %
Double Excitation Contribution : 99.9646 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 86 | | 0.012657 |
| 2 2 | 11 1 | 92 | | 0.004047 |
| 3 3 | 5 1 | 101 | | 0.012657 |
| 3 3 | 11 1 | 107 | | 0.004047 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281829 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563662 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281829 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281831 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563664 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.003763
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9182 %
Double Excitation Contribution : 98.0818 %
||T1||/||T2|| : 0.1398
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 | | -0.085401 |
| 2 2 | 2 1 | 83 | | 0.034863 |
| 2 2 | 3 1 | 84 | | 0.027831 |
| 3 3 | 1 1 | 97 | | 0.085401 |
| 3 3 | 2 1 | 98 | | -0.034863 |
| 3 3 | 3 1 | 99 | | -0.027831 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.507715 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.507714 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.346060 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.346060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8796
Printed all single excitations greater than 0.027700
Printed all double excitations greater than 0.198072
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= 0.294809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171022 4.653735
2 0.244741 6.659734
3 0.298068 8.110855
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= 0.298068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170913 4.650776
2 0.244632 6.656780
3 0.297936 8.107244
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= 0.297936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.170918 4.650907
2 0.244637 6.656900
3 0.297941 8.107389
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.930653377739077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8586 %
Double Excitation Contribution : 99.1414 %
||T1||/||T2|| : 0.0931
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 | | -0.055449 |
| 2 2 | 2 1 | 83 | | 0.022946 |
| 3 3 | 1 1 | 97 | | -0.055449 |
| 3 3 | 2 1 | 98 | | 0.022946 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397996 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220434 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397996 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.018533
Printed all double excitations greater than 0.199140
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 86 | | 0.012673 |
| 2 2 | 11 1 | 92 | | 0.004048 |
| 3 3 | 5 1 | 101 | | 0.012673 |
| 3 3 | 11 1 | 107 | | 0.004048 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281819 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563639 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281819 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281820 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563640 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.003768
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1110 %
Double Excitation Contribution : 97.8890 %
||T1||/||T2|| : 0.1469
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 | | -0.090043 |
| 2 2 | 2 1 | 83 | | 0.036156 |
| 3 3 | 1 1 | 97 | | 0.090043 |
| 3 3 | 2 1 | 98 | | -0.036156 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.514882 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.514882 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333983 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8787
Printed all single excitations greater than 0.029059
Printed all double excitations greater than 0.197878
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= 0.244637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172815 4.702531
2 0.246379 6.704323
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= 0.246379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.172741 4.700521
2 0.246323 6.702802
Converged root to diff. 0.000056 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.982271006881987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8728 %
Double Excitation Contribution : 99.1272 %
||T1||/||T2|| : 0.0938
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 | | -0.055979 |
| 2 2 | 2 1 | 83 | | 0.023130 |
| 3 3 | 1 1 | 97 | | -0.055979 |
| 3 3 | 2 1 | 98 | | 0.023130 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398119 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220294 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398119 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.018685
Printed all double excitations greater than 0.199125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0355 %
Double Excitation Contribution : 99.9645 %
||T1||/||T2|| : 0.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 5 1 | 86 | | 0.012682 |
| 2 2 | 11 1 | 92 | | 0.004049 |
| 3 3 | 5 1 | 101 | | 0.012682 |
| 3 3 | 11 1 | 107 | | 0.004049 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281812 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563624 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281812 |
| 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281812 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563624 |
| 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.003770
Printed all double excitations greater than 0.199964
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.172741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175242 4.768568
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175159 4.766316
Converged root to diff. 0.000083 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.053435572028405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8920 %
Double Excitation Contribution : 99.1080 %
||T1||/||T2|| : 0.0949
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 | | -0.056680 |
| 2 2 | 2 1 | 83 | | 0.023368 |
| 3 3 | 1 1 | 97 | | -0.056680 |
| 3 3 | 2 1 | 98 | | 0.023368 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398317 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220105 |
| 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398317 |
| 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.018889
Printed all double excitations greater than 0.199106
--------------------------
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= 0.517684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3224715649 8.7748976500
2 0.3380297344 9.1982569781
3 0.4856182103 13.2143437005
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.906122892286362
@@ 1 2 -108.890564722780667
@@ 1 3 -108.742976246888759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5343 %
Double Excitation Contribution (+/-): 5.2257 % / 89.2400 %
||T1||/||T2|| : 0.2420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.221266 |
| 5 5 | 2 2 | 141 | | 0.055343 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.198289 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.619632 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.619632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9269
Printed all single excitations greater than 0.047050
Printed all double excitations greater than 0.194387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2582 %
Double Excitation Contribution (+/-): 62.4578 % / 36.2840 %
||T1||/||T2|| : 0.1129
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 | | -0.042364 |
| 1 1 | 2 3 | 56 | | 0.027074 |
| 2 2 | 1 1 | 82 | | 0.034887 |
| 3 3 | 1 1 | 97 | | 0.034887 |
| 5 5 | 1 2 | 140 | | 0.072317 |
| 5 5 | 2 2 | 141 | | -0.025520 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269017 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.336347 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269017 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.336347 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.672300 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.219956 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.219956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.022434
Printed all double excitations greater than 0.198738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9978 %
Double Excitation Contribution (+/-): 1.1108 % / 2.8914 %
||T1||/||T2|| : 4.8976
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 | | 0.925303 |
| 5 5 | 1 2 | 140 | | -0.210157 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072859 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072859 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.070149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195957
Printed all double excitations greater than 0.040011
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= 0.485618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324064 8.818224
2 0.339840 9.247525
3 0.486717 13.244237
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= 0.486717
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324012 8.816822
2 0.339780 9.245875
3 0.486687 13.243434
Converged root to diff. 0.000029 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.741907184106253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5367 %
Double Excitation Contribution (+/-): 4.9101 % / 89.5532 %
||T1||/||T2|| : 0.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.221086 |
| 5 5 | 2 2 | 141 | | 0.055267 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.621166 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.621166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.047060
Printed all double excitations greater than 0.194384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2769 %
Double Excitation Contribution (+/-): 62.7997 % / 35.9235 %
||T1||/||T2|| : 0.1137
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 | | -0.042660 |
| 1 1 | 2 3 | 56 | | 0.027417 |
| 2 2 | 1 1 | 82 | | 0.032721 |
| 3 3 | 1 1 | 97 | | 0.032721 |
| 5 5 | 1 2 | 140 | | 0.075139 |
| 5 5 | 2 2 | 141 | | -0.026210 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269594 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.337238 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269594 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.337238 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.674301 |
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.214781 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.214781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.022600
Printed all double excitations greater than 0.198719
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0439 %
Double Excitation Contribution (+/-): 1.0900 % / 2.8662 %
||T1||/||T2|| : 4.9272
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 | | 0.924211 |
| 5 5 | 1 2 | 140 | | -0.213656 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072323 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072323 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196004
Printed all double excitations greater than 0.039780
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= 0.339780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330709 8.999052
2 0.347406 9.453390
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= 0.347406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330385 8.990233
2 0.347034 9.443280
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= 0.347034
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.330400 8.990649
2 0.347052 9.443767
Converged root to diff. -0.000018 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.881542408320811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5489 %
Double Excitation Contribution (+/-): 3.8274 % / 90.6237 %
||T1||/||T2|| : 0.2424
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.220494 |
| 5 5 | 2 2 | 141 | | 0.055095 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626321 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.047112
Printed all double excitations greater than 0.194372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3828 %
Double Excitation Contribution (+/-): 63.9630 % / 34.6541 %
||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 | | -0.043944 |
| 1 1 | 2 3 | 56 | | 0.028754 |
| 2 2 | 1 1 | 82 | | 0.024578 |
| 3 3 | 1 1 | 97 | | 0.024578 |
| 5 5 | 1 2 | 140 | | 0.085784 |
| 5 5 | 2 2 | 141 | | -0.028865 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.271412 |
| 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.340180 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.271412 |
| 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.340180 |
| 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.681180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.023519
Printed all double excitations greater than 0.198612
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.330400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331110 9.009961
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.331110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.331081 9.009180
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.897513182846211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.5532 %
Double Excitation Contribution (+/-): 3.7209 % / 90.7259 %
||T1||/||T2|| : 0.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 140 | | -0.220510 |
| 5 5 | 2 2 | 141 | | 0.055094 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626807 |
| 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9151
Printed all single excitations greater than 0.047130
Printed all double excitations greater than 0.194367
*******************************************************************************
--------------------------
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= 0.464701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519159520 6.8549817577
2 0.3459292602 9.4132140088
3 0.3959602116 10.7746254503
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.976678505243100
@@ 2 2 -108.882665197013097
@@ 2 3 -108.832634245593141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4913 %
Double Excitation Contribution : 93.5087 %
||T1||/||T2|| : 0.2635
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 | | -0.074099 |
| 6 5 | 1 2 | 97 | | 0.234807 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709533 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.226549 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.050956
Printed all double excitations greater than 0.193400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0414 %
Double Excitation Contribution : 98.9586 %
||T1||/||T2|| : 0.1026
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 | | -0.026634 |
| 2 1 | 1 3 | 31 | | 0.041600 |
| 2 1 | 2 3 | 32 | | -0.020808 |
| 6 5 | 1 2 | 97 | | -0.082997 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.430662 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822373 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.224007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.020410
Printed all double excitations greater than 0.198956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1104 %
Double Excitation Contribution : 92.8896 %
||T1||/||T2|| : 0.2767
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 | | 0.067621 |
| 6 5 | 1 2 | 97 | | 0.247030 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.704053 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.529793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.053331
Printed all double excitations greater than 0.192759
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= 0.395960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255623 6.955862
2 0.349541 9.511492
3 0.398551 10.845117
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= 0.398551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255488 6.952172
2 0.349410 9.507919
3 0.398457 10.842571
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.830137299802672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7274 %
Double Excitation Contribution : 93.2726 %
||T1||/||T2|| : 0.2686
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 | | -0.075826 |
| 6 5 | 1 2 | 97 | | 0.239068 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709123 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.225482 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.051875
Printed all double excitations greater than 0.193155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1062 %
Double Excitation Contribution : 98.8938 %
||T1||/||T2|| : 0.1058
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 | | -0.027800 |
| 2 1 | 1 3 | 31 | | 0.042430 |
| 6 5 | 1 2 | 97 | | -0.085931 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.427908 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822575 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.226026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.021035
Printed all double excitations greater than 0.198891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4636 %
Double Excitation Contribution : 92.5364 %
||T1||/||T2|| : 0.2840
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 | | 0.068549 |
| 6 5 | 1 2 | 97 | | 0.253561 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.702357 |
| 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.528292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9173
Printed all single excitations greater than 0.054639
Printed all double excitations greater than 0.192392
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= 0.349410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257984 7.020111
2 0.351854 9.574423
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= 0.351854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257863 7.016806
2 0.351735 9.571196
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= 0.351735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257869 7.016976
2 0.351741 9.571352
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.876853739323010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8832 %
Double Excitation Contribution : 93.1168 %
||T1||/||T2|| : 0.2719
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 | | -0.076937 |
| 6 5 | 1 2 | 97 | | 0.241838 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708873 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.224795 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.052472
Printed all double excitations greater than 0.192994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1497 %
Double Excitation Contribution : 98.8503 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.028620 |
| 2 1 | 1 3 | 31 | | 0.042935 |
| 6 5 | 1 2 | 97 | | -0.087844 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.426136 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822678 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.227364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.021445
Printed all double excitations greater than 0.198847
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262321 7.138126
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262122 7.132697
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262131 7.132956
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.966463140910335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1676 %
Double Excitation Contribution : 92.8324 %
||T1||/||T2|| : 0.2779
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 | | -0.078852 |
| 6 5 | 1 2 | 97 | | 0.246832 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708439 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.223610 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.563642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.053545
Printed all double excitations greater than 0.192699
*******************************************************************************
--------------------------
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= 0.398509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2151770825 5.8552662658
2 0.2653008369 7.2192030029
3 0.3277706884 8.9190941337
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.013417374688046
@@ 2 2 -108.963293620359451
@@ 2 3 -108.900823768856441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2495 %
Double Excitation Contribution (+/-): 3.9885 % / 93.7620 %
||T1||/||T2|| : 0.1517
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 | | -0.105723 |
| 2 1 | 2 3 | 32 | | 0.045419 |
| 2 1 | 3 3 | 33 | | 0.038464 |
| 6 5 | 1 2 | 97 | | -0.081030 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635679 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.662273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.029996
Printed all double excitations greater than 0.197738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2550 %
Double Excitation Contribution (+/-): 33.7028 % / 53.0422 %
||T1||/||T2|| : 0.3909
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 | | 0.355843 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.205325 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.567266 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.578023 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.350497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.072815
Printed all double excitations greater than 0.186274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4369 %
Double Excitation Contribution (+/-): 0.8194 % / 96.7437 %
||T1||/||T2|| : 0.1580
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 | | 0.061338 |
| 2 1 | 1 3 | 31 | | 0.074706 |
| 6 5 | 1 2 | 97 | | -0.110612 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.409284 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.808675 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.255194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.031221
Printed all double excitations greater than 0.197548
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= 0.327771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218791 5.953596
2 0.269472 7.332715
3 0.331368 9.016982
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= 0.331368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218612 5.948739
2 0.269269 7.327178
3 0.331190 9.012133
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= 0.331190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218621 5.948980
2 0.269278 7.327420
3 0.331198 9.012360
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.897396298919858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2207 %
Double Excitation Contribution (+/-): 4.0125 % / 93.7668 %
||T1||/||T2|| : 0.1507
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 | | -0.107652 |
| 2 1 | 2 3 | 32 | | 0.045593 |
| 2 1 | 3 3 | 33 | | 0.038718 |
| 6 5 | 1 2 | 97 | | -0.076190 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635764 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.029804
Printed all double excitations greater than 0.197767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8320 %
Double Excitation Contribution (+/-): 33.4231 % / 52.7449 %
||T1||/||T2|| : 0.4007
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 | | 0.363457 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206118 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.564898 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.576241 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.348923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.074383
Printed all double excitations greater than 0.185653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8131 %
Double Excitation Contribution (+/-): 0.8821 % / 96.3048 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.063726 |
| 2 1 | 1 3 | 31 | | 0.076356 |
| 6 5 | 1 2 | 97 | | -0.123967 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408554 |
| 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.807165 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.252623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.033544
Printed all double excitations greater than 0.197167
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= 0.269278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221594 6.029882
2 0.272691 7.420306
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= 0.272691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221435 6.025542
2 0.272514 7.415477
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= 0.272514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221443 6.025767
2 0.272522 7.415701
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.956072460298344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2022 %
Double Excitation Contribution (+/-): 4.0301 % / 93.7677 %
||T1||/||T2|| : 0.1501
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 | | -0.109194 |
| 2 1 | 2 3 | 32 | | 0.045751 |
| 2 1 | 3 3 | 33 | | 0.038929 |
| 6 5 | 1 2 | 97 | | -0.072338 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635842 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.029679
Printed all double excitations greater than 0.197786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3376 %
Double Excitation Contribution (+/-): 33.1727 % / 52.4897 %
||T1||/||T2|| : 0.4091
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 | | 0.370007 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206655 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.562763 |
| 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.574721 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.347590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.075730
Printed all double excitations greater than 0.185108
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223775 6.089235
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223671 6.086397
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223676 6.086523
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.004918836782210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1908 %
Double Excitation Contribution (+/-): 4.0401 % / 93.7691 %
||T1||/||T2|| : 0.1497
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 | | -0.110381 |
| 2 1 | 2 3 | 32 | | 0.045879 |
| 2 1 | 3 3 | 33 | | 0.039093 |
| 6 5 | 1 2 | 97 | | -0.069400 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635877 |
| 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.029603
Printed all double excitations greater than 0.197797
*******************************************************************************
--------------------------
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= 0.464701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2519159520 6.8549817577
2 0.3459292602 9.4132140088
3 0.3959602116 10.7746254503
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.976678505243100
@@ 3 2 -108.882665197013097
@@ 3 3 -108.832634245593141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.4913 %
Double Excitation Contribution : 93.5087 %
||T1||/||T2|| : 0.2635
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 | | -0.074099 |
| 7 5 | 1 2 | 97 | | 0.234807 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.226549 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709533 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.050956
Printed all double excitations greater than 0.193400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0414 %
Double Excitation Contribution : 98.9586 %
||T1||/||T2|| : 0.1026
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 | | -0.026634 |
| 3 1 | 1 3 | 31 | | 0.041600 |
| 3 1 | 2 3 | 32 | | -0.020808 |
| 7 5 | 1 2 | 97 | | -0.082997 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.430662 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.224007 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.020410
Printed all double excitations greater than 0.198956
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1104 %
Double Excitation Contribution : 92.8896 %
||T1||/||T2|| : 0.2767
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 | | 0.067621 |
| 7 5 | 1 2 | 97 | | 0.247030 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.704053 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.529793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.053331
Printed all double excitations greater than 0.192759
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= 0.395960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255623 6.955862
2 0.349541 9.511492
3 0.398551 10.845117
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= 0.398551
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255488 6.952172
2 0.349410 9.507919
3 0.398457 10.842571
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.830137299802672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7274 %
Double Excitation Contribution : 93.2726 %
||T1||/||T2|| : 0.2686
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 | | -0.075826 |
| 7 5 | 1 2 | 97 | | 0.239068 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.225482 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709123 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.051875
Printed all double excitations greater than 0.193155
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1062 %
Double Excitation Contribution : 98.8938 %
||T1||/||T2|| : 0.1058
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 | | -0.027800 |
| 3 1 | 1 3 | 31 | | 0.042430 |
| 7 5 | 1 2 | 97 | | -0.085931 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.427908 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.226026 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.021035
Printed all double excitations greater than 0.198891
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4636 %
Double Excitation Contribution : 92.5364 %
||T1||/||T2|| : 0.2840
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 | | 0.068549 |
| 7 5 | 1 2 | 97 | | 0.253561 |
+-----------------------------------------------------------------------------+
| 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.702357 |
| 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.528292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9173
Printed all single excitations greater than 0.054639
Printed all double excitations greater than 0.192392
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= 0.349410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257984 7.020111
2 0.351854 9.574423
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= 0.351854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257863 7.016806
2 0.351735 9.571196
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= 0.351735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257869 7.016976
2 0.351741 9.571352
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.876853739323025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.8832 %
Double Excitation Contribution : 93.1168 %
||T1||/||T2|| : 0.2719
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 | | -0.076937 |
| 7 5 | 1 2 | 97 | | 0.241838 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.224795 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708873 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.052472
Printed all double excitations greater than 0.192994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1497 %
Double Excitation Contribution : 98.8503 %
||T1||/||T2|| : 0.1078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | -0.028620 |
| 3 1 | 1 3 | 31 | | 0.042935 |
| 7 5 | 1 2 | 97 | | -0.087844 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.426136 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.227364 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.021445
Printed all double excitations greater than 0.198847
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262321 7.138126
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262122 7.132697
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262131 7.132956
Converged root to diff. -0.000010 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.966463140910335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1676 %
Double Excitation Contribution : 92.8324 %
||T1||/||T2|| : 0.2779
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 | | -0.078852 |
| 7 5 | 1 2 | 97 | | 0.246832 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.223610 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708439 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.563642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.053545
Printed all double excitations greater than 0.192699
*******************************************************************************
--------------------------
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= 0.398509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2151770825 5.8552662658
2 0.2653008369 7.2192030029
3 0.3277706884 8.9190941337
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.013417374688046
@@ 3 2 -108.963293620359451
@@ 3 3 -108.900823768856455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2495 %
Double Excitation Contribution (+/-): 3.9885 % / 93.7620 %
||T1||/||T2|| : 0.1517
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 | | -0.105723 |
| 3 1 | 2 3 | 32 | | 0.045419 |
| 3 1 | 3 3 | 33 | | 0.038464 |
| 7 5 | 1 2 | 97 | | -0.081030 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635679 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.662273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.029996
Printed all double excitations greater than 0.197738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2550 %
Double Excitation Contribution (+/-): 33.7028 % / 53.0422 %
||T1||/||T2|| : 0.3909
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 | | 0.355843 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578023 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.205325 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567266 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.350497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.072815
Printed all double excitations greater than 0.186274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.4369 %
Double Excitation Contribution (+/-): 0.8194 % / 96.7437 %
||T1||/||T2|| : 0.1580
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 | | 0.061338 |
| 3 1 | 1 3 | 31 | | 0.074706 |
| 7 5 | 1 2 | 97 | | -0.110612 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.409284 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.255194 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.808675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.031221
Printed all double excitations greater than 0.197548
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= 0.327771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218791 5.953596
2 0.269472 7.332715
3 0.331368 9.016982
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= 0.331368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218612 5.948739
2 0.269269 7.327178
3 0.331190 9.012133
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= 0.331190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.218621 5.948980
2 0.269278 7.327420
3 0.331198 9.012360
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.897396298919858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2207 %
Double Excitation Contribution (+/-): 4.0125 % / 93.7668 %
||T1||/||T2|| : 0.1507
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 | | -0.107652 |
| 3 1 | 2 3 | 32 | | 0.045593 |
| 3 1 | 3 3 | 33 | | 0.038718 |
| 7 5 | 1 2 | 97 | | -0.076190 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635764 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.029804
Printed all double excitations greater than 0.197767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8320 %
Double Excitation Contribution (+/-): 33.4231 % / 52.7449 %
||T1||/||T2|| : 0.4007
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 | | 0.363457 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576241 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206118 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.564898 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.348923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.074383
Printed all double excitations greater than 0.185653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8131 %
Double Excitation Contribution (+/-): 0.8821 % / 96.3048 %
||T1||/||T2|| : 0.1701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 54 | | 0.063726 |
| 3 1 | 1 3 | 31 | | 0.076356 |
| 7 5 | 1 2 | 97 | | -0.123967 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.408554 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.252623 |
| 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.807165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.033544
Printed all double excitations greater than 0.197167
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= 0.269278
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221594 6.029882
2 0.272691 7.420306
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= 0.272691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221435 6.025542
2 0.272514 7.415477
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= 0.272514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221443 6.025767
2 0.272522 7.415701
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.956072460298344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2022 %
Double Excitation Contribution (+/-): 4.0301 % / 93.7677 %
||T1||/||T2|| : 0.1501
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 | | -0.109194 |
| 3 1 | 2 3 | 32 | | 0.045751 |
| 3 1 | 3 3 | 33 | | 0.038929 |
| 7 5 | 1 2 | 97 | | -0.072338 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635842 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.029679
Printed all double excitations greater than 0.197786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3376 %
Double Excitation Contribution (+/-): 33.1727 % / 52.4897 %
||T1||/||T2|| : 0.4091
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 | | 0.370007 |
+-----------------------------------------------------------------------------+
| 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574721 |
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206655 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.562763 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.347590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.075730
Printed all double excitations greater than 0.185108
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223775 6.089235
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223671 6.086397
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223676 6.086523
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.004918836782210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1908 %
Double Excitation Contribution (+/-): 4.0401 % / 93.7691 %
||T1||/||T2|| : 0.1497
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 | | -0.110381 |
| 3 1 | 2 3 | 32 | | 0.045879 |
| 3 1 | 3 3 | 33 | | 0.039093 |
| 7 5 | 1 2 | 97 | | -0.069400 |
+-----------------------------------------------------------------------------+
| 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635877 |
| 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.029603
Printed all double excitations greater than 0.197797
*******************************************************************************
--------------------------
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= 0.381806
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2417458327 6.5782387339
2 0.2942461290 8.0068444687
3 0.3066610713 8.3446722335
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.986848624547008
@@ 4 2 -108.934348328208614
@@ 4 3 -108.921933385909512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011023 |
| 2 3 | 11 1 | 50 | | 0.003525 |
| 3 2 | 5 1 | 29 | | -0.011023 |
| 3 2 | 11 1 | 35 | | -0.003525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490986 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490986 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490986 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003277
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0234 %
Double Excitation Contribution : 98.9766 %
||T1||/||T2|| : 0.1017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.062317 |
| 2 3 | 2 1 | 41 | | -0.025523 |
| 2 3 | 3 1 | 42 | | -0.020385 |
| 3 2 | 1 1 | 25 | | 0.062317 |
| 3 2 | 2 1 | 26 | | -0.025523 |
| 3 2 | 3 1 | 27 | | -0.020385 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290990 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.629538 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.629538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.020233
Printed all double excitations greater than 0.198974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9632 %
Double Excitation Contribution : 99.0368 %
||T1||/||T2|| : 0.0986
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 | | 0.062406 |
| 2 3 | 2 1 | 41 | | -0.023065 |
| 3 2 | 1 1 | 25 | | 0.062406 |
| 3 2 | 2 1 | 26 | | -0.023065 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.657931 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.657931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.019628
Printed all double excitations greater than 0.199034
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= 0.306661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244345 6.648965
2 0.297569 8.097276
3 0.309469 8.421093
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= 0.309469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244250 6.646383
2 0.297451 8.094047
3 0.309367 8.418307
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= 0.309367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244254 6.646477
2 0.297455 8.094164
3 0.309371 8.418409
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.919223623935252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011037 |
| 2 3 | 11 1 | 50 | | 0.003526 |
| 3 2 | 5 1 | 29 | | -0.011037 |
| 3 2 | 11 1 | 35 | | -0.003526 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490970 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490970 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490970 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003281
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1295 %
Double Excitation Contribution : 98.8705 %
||T1||/||T2|| : 0.1069
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 | | 0.065811 |
| 2 3 | 2 1 | 41 | | -0.026494 |
| 3 2 | 1 1 | 25 | | 0.065811 |
| 3 2 | 2 1 | 26 | | -0.026494 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287117 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626812 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.021255
Printed all double excitations greater than 0.198867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9536 %
Double Excitation Contribution : 99.0464 %
||T1||/||T2|| : 0.0981
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 | | 0.062223 |
| 2 3 | 2 1 | 41 | | -0.022761 |
| 3 2 | 1 1 | 25 | | 0.062223 |
| 3 2 | 2 1 | 26 | | -0.022761 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.655091 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.655091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.019530
Printed all double excitations greater than 0.199044
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= 0.297455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244653 6.657346
2 0.297954 8.107751
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= 0.297954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244636 6.656890
2 0.297934 8.107184
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.930660932104900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0269 %
Double Excitation Contribution : 99.9731 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011035 |
| 2 3 | 11 1 | 50 | | 0.003525 |
| 3 2 | 5 1 | 29 | | -0.011035 |
| 3 2 | 11 1 | 35 | | -0.003525 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490968 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490968 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490968 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003281
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1461 %
Double Excitation Contribution : 98.8539 %
||T1||/||T2|| : 0.1077
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 | | 0.066339 |
| 2 3 | 2 1 | 41 | | -0.026644 |
| 3 2 | 1 1 | 25 | | 0.066339 |
| 3 2 | 2 1 | 26 | | -0.026644 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.286653 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626276 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.021411
Printed all double excitations greater than 0.198851
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246380 6.704332
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.246380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.246323 6.702803
Converged root to diff. 0.000056 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.982270987629775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0270 %
Double Excitation Contribution : 99.9730 %
||T1||/||T2|| : 0.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 44 | | 0.011047 |
| 2 3 | 11 1 | 50 | | 0.003527 |
| 3 2 | 5 1 | 29 | | -0.011047 |
| 3 2 | 11 1 | 35 | | -0.003527 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490957 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490957 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490957 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.003284
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
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= 0.395032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1712541782 4.6600632404
2 0.2233443158 6.0775079875
3 0.3235794652 8.8050451495
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.057340279018831
@@ 4 2 -109.005250141446083
@@ 4 3 -108.905014992031752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2554 %
Double Excitation Contribution (+/-): 0.0643 % / 99.6803 %
||T1||/||T2|| : 0.0506
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 | | -0.031119 |
| 2 3 | 5 1 | 44 | | 0.010759 |
| 3 2 | 1 1 | 25 | | -0.031119 |
| 3 2 | 5 1 | 29 | | 0.010759 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480718 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487992 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480718 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.010107
Printed all double excitations greater than 0.199744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7565 %
Double Excitation Contribution (+/-): 0.2085 % / 99.0350 %
||T1||/||T2|| : 0.0873
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 | | 0.057257 |
| 3 2 | 1 1 | 25 | | -0.057257 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.460010 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502018 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.460010 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.017395
Printed all double excitations greater than 0.199242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1687 %
Double Excitation Contribution (+/-): 10.6162 % / 86.2151 %
||T1||/||T2|| : 0.1809
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 | | -0.110102 |
| 2 3 | 2 1 | 41 | | 0.047442 |
| 3 2 | 1 1 | 25 | | 0.110102 |
| 3 2 | 2 1 | 26 | | -0.047442 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.393006 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424226 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204794 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.345574 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204794 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424226 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.035602
Printed all double excitations greater than 0.196806
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= 0.323579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173956 4.733573
2 0.226461 6.162316
3 0.326732 8.890822
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= 0.326732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173839 4.730400
2 0.226328 6.158694
3 0.326598 8.887187
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= 0.326598
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173844 4.730535
2 0.226333 6.158847
3 0.326603 8.887329
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.901991119485245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2540 %
Double Excitation Contribution (+/-): 0.0642 % / 99.6818 %
||T1||/||T2|| : 0.0505
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 | | -0.031000 |
| 2 3 | 5 1 | 44 | | 0.010767 |
| 3 2 | 1 1 | 25 | | -0.031000 |
| 3 2 | 5 1 | 29 | | 0.010767 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480855 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487845 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480855 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.010080
Printed all double excitations greater than 0.199746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7557 %
Double Excitation Contribution (+/-): 0.2031 % / 99.0412 %
||T1||/||T2|| : 0.0873
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 | | 0.057188 |
| 3 2 | 1 1 | 25 | | -0.057188 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461450 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500998 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461450 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.017386
Printed all double excitations greater than 0.199243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3992 %
Double Excitation Contribution (+/-): 10.6229 % / 85.9779 %
||T1||/||T2|| : 0.1876
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 | | -0.114610 |
| 2 3 | 2 1 | 41 | | 0.048377 |
| 3 2 | 1 1 | 25 | | 0.114610 |
| 3 2 | 2 1 | 26 | | -0.048377 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.386056 |
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423166 |
| 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204761 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.348993 |
| 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204761 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423166 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.348992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.036874
Printed all double excitations greater than 0.196571
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= 0.226333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177393 4.827110
2 0.230397 6.269420
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= 0.230397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177254 4.823318
2 0.230239 6.265111
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= 0.230239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.177259 4.823466
2 0.230245 6.265278
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.998349737631358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2528 %
Double Excitation Contribution (+/-): 0.0639 % / 99.6833 %
||T1||/||T2|| : 0.0503
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 | | -0.030888 |
| 2 3 | 5 1 | 44 | | 0.010790 |
| 3 2 | 1 1 | 25 | | -0.030888 |
| 3 2 | 5 1 | 29 | | 0.010790 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481140 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487552 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481140 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.010056
Printed all double excitations greater than 0.199747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7558 %
Double Excitation Contribution (+/-): 0.1965 % / 99.0477 %
||T1||/||T2|| : 0.0873
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 | | 0.057149 |
| 3 2 | 1 1 | 25 | | -0.057149 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.463299 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499662 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.463299 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.017387
Printed all double excitations greater than 0.199243
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.177259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179033 4.871746
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.178975 4.870152
Converged root to diff. 0.000059 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.049619670010969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2523 %
Double Excitation Contribution (+/-): 0.0639 % / 99.6838 %
||T1||/||T2|| : 0.0503
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 | | -0.030843 |
| 2 3 | 5 1 | 44 | | 0.010799 |
| 3 2 | 1 1 | 25 | | -0.030843 |
| 3 2 | 5 1 | 29 | | 0.010799 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481202 |
| 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487482 |
| 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481202 |
| 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.010047
Printed all double excitations greater than 0.199748
*******************************************************************************
--------------------------
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= 0.530728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0876303069 2.3845419499
2 0.1117726331 3.0414880628
3 0.3813161961 10.3761415186
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.140964150300562
@@ 5 2 -109.116821824136025
@@ 5 3 -108.847278261074237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6515 %
Double Excitation Contribution : 3.3485 %
||T1||/||T2|| : 5.3725
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 | | 0.237850 |
| 6 2 | 1 1 | 85 | | -0.663459 |
| 7 3 | 1 1 | 101 | | -0.663459 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060228 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4341 %
Double Excitation Contribution : 3.5659 %
||T1||/||T2|| : 5.2004
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 | | 0.692396 |
| 7 3 | 1 1 | 101 | | -0.692396 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072287 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.196402
Printed all double excitations greater than 0.037767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5477 %
Double Excitation Contribution : 7.4523 %
||T1||/||T2|| : 3.5240
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 | | 0.910697 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097999 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061719 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.060769 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055410 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.060769 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055410 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068239 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054598
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= 0.381316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126628 3.445718
2 0.135311 3.682009
3 0.398087 10.832492
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= 0.398087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125179 3.406290
2 0.130991 3.564452
3 0.396338 10.784899
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= 0.396338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125330 3.410405
2 0.131453 3.577020
3 0.396524 10.789964
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= 0.396524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.125314 3.409979
2 0.131409 3.575811
3 0.396507 10.789491
Converged root to diff. 0.000017 for root 3 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.832087956484941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2923 %
Double Excitation Contribution : 3.7077 %
||T1||/||T2|| : 5.0961
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 | | 0.691606 |
| 7 3 | 1 1 | 101 | | -0.691606 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071953 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196257
Printed all double excitations greater than 0.038511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6089 %
Double Excitation Contribution : 3.3911 %
||T1||/||T2|| : 5.3375
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 | | 0.313302 |
| 6 2 | 1 1 | 85 | | -0.645643 |
| 7 3 | 1 1 | 101 | | -0.645643 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060773 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4910 %
Double Excitation Contribution : 7.5090 %
||T1||/||T2|| : 3.5096
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 | | 0.892250 |
+-----------------------------------------------------------------------------+
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.098968 |
| 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061950 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.062729 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.062729 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070722 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9097
Printed all single excitations greater than 0.192345
Printed all double excitations greater than 0.054805
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= 0.131409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143798 3.912935
2 0.181059 4.926857
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= 0.181059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140925 3.834751
2 0.174098 4.737439
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= 0.174098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141341 3.846086
2 0.175122 4.765310
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= 0.175122
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141283 3.844494
2 0.174971 4.761192
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= 0.174971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141291 3.844729
2 0.174990 4.761717
Converged root to diff. -0.000019 for root 2 in 6 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.053604575162950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0952 %
Double Excitation Contribution : 3.9048 %
||T1||/||T2|| : 4.9608
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 | | 0.690517 |
| 7 3 | 1 1 | 101 | | -0.690517 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071315 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.196056
Printed all double excitations greater than 0.039521
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4017 %
Double Excitation Contribution : 3.5983 %
||T1||/||T2|| : 5.1760
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 | | 0.406978 |
| 6 2 | 1 1 | 85 | | -0.616066 |
| 7 3 | 1 1 | 101 | | -0.616066 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060068 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196369
Printed all double excitations greater than 0.037938
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143243 3.897852
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143134 3.894882
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143140 3.895043
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.085454243224589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0712 %
Double Excitation Contribution : 3.9288 %
||T1||/||T2|| : 4.9450
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 | | 0.690383 |
| 7 3 | 1 1 | 101 | | -0.690383 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071223 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039642
*******************************************************************************
--------------------------
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= 0.254107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0273777659 0.7449869062
2 0.0781577274 2.1267799484
3 0.2436043141 6.6288105854
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.201216691331808
@@ 5 2 -109.150436729844373
@@ 5 3 -108.984990143143946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3407 %
Double Excitation Contribution (+/-): 0.1527 % / 0.5065 %
||T1||/||T2|| : 12.2754
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 | | 0.692877 |
| 7 3 | 1 1 | 101 | | 0.692877 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004212 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006985 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005347 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003850 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006592 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004096 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006985 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006592 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005347 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003850 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004096 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004212 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004210 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009367 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003963 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005323 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003730 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010980 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003553 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005323 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003730 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003472 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003553 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004436 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004185 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009367 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003963 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010980 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004210 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006791 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005061 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011519 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006905 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011519 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006905 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003831 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004541 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003507 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003894 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003398 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003626 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004042 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003413 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003831 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003485 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014386 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004440 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004942 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006494 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003936 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003690 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011636 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004513 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006957 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003645 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003303 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003327 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011636 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004513 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011519 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006905 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011519 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006905 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004541 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003507 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003894 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003398 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003626 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003831 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004042 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003413 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003831 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003485 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011636 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004513 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004942 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006494 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003936 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004440 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003690 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006957 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003645 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003303 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003327 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004513 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014386 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011636 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006791 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005061 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004436 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003248
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3530 %
Double Excitation Contribution (+/-): 0.1051 % / 0.5419 %
||T1||/||T2|| : 12.3921
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 | | -0.699370 |
| 7 3 | 1 1 | 101 | | 0.699370 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003700 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006308 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005514 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003447 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003968 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003807 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006308 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005814 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005514 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003447 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003968 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003807 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003700 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003624 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006996 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007670 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005270 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005308 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006501 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003555 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005497 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005136 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009303 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005308 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003555 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005497 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005136 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005678 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006996 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003538 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007670 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003258 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005270 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009303 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003624 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006501 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006130 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003510 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003500 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007012 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003937 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003314 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003225 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006057 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013556 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003344 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003222 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005523 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003888 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003300 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011385 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005777 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003525 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003959 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006130 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003510 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003500 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007012 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003937 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003314 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003225 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003525 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005523 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003888 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003222 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006057 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013556 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003344 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003300 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011385 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005777 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003959 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005663 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008481 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005412 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006202 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005663 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005678 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008481 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003538 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003258 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005412 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006202 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199352
Printed all double excitations greater than 0.003217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9338 %
Double Excitation Contribution (+/-): 0.1616 % / 0.9045 %
||T1||/||T2|| : 9.6330
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 | | 0.941062 |
| 5 1 | 2 3 | 58 | | -0.268154 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028059 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020651
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= 0.243604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027462 0.747275
2 0.078616 2.139253
3 0.243834 6.635065
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= 0.243834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.027460 0.747233
2 0.078606 2.138987
3 0.243829 6.634936
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.984765056512032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3410 %
Double Excitation Contribution (+/-): 0.1526 % / 0.5064 %
||T1||/||T2|| : 12.2777
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 | | 0.692845 |
| 7 3 | 1 1 | 101 | | 0.692845 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004214 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006994 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005349 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003853 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006599 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004100 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006994 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006599 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005349 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003853 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004100 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004214 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004205 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009356 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003957 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005311 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003726 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003470 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003416 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010971 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003551 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005311 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003726 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003470 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003551 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004432 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004181 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009356 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003957 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010971 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004205 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006784 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005056 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003416 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011517 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006904 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011517 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006904 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003832 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004543 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003508 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003893 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003397 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003625 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004041 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003411 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003832 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003486 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014387 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004441 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004943 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006492 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003934 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003689 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011634 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004512 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006954 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003644 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003302 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003326 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011634 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004512 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011517 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006904 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011517 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006904 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004543 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003508 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003893 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003397 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003625 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003832 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004041 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003411 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003832 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003486 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011634 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004512 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004943 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006492 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003934 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004441 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003689 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006954 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003644 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003302 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003326 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004512 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014387 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011634 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006784 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005056 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004432 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.1050 % / 0.5424 %
||T1||/||T2|| : 12.3875
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 | | -0.699355 |
| 7 3 | 1 1 | 101 | | 0.699355 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003704 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006324 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005521 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003452 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003972 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005827 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003816 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006324 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005827 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005521 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003452 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003972 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003816 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003704 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003618 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007075 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007724 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005313 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005288 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006500 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003554 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005494 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005135 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009296 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005288 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003554 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005494 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005135 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005666 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007075 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003536 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007724 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003250 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005313 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009296 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003618 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006500 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006131 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003511 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007013 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003938 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003316 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003226 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006032 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013549 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003343 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003227 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005533 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003890 |
| 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003290 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011386 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005778 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003961 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006131 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003511 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007013 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003938 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003316 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003226 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005533 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003890 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003227 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006032 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013549 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003343 |
| 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003290 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011386 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005778 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003961 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005664 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008477 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005413 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006203 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005664 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005666 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008477 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003536 |
| 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003250 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005413 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006203 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.003219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9339 %
Double Excitation Contribution (+/-): 0.1616 % / 0.9046 %
||T1||/||T2|| : 9.6332
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 | | 0.941014 |
| 5 1 | 2 3 | 58 | | -0.268239 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028064 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198931
Printed all double excitations greater than 0.020651
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= 0.078606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028659 0.779850
2 0.084993 2.312785
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= 0.084993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028610 0.778526
2 0.084782 2.307044
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= 0.084782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028612 0.778559
2 0.084789 2.307235
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.143805141442286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3454 %
Double Excitation Contribution (+/-): 0.1514 % / 0.5031 %
||T1||/||T2|| : 12.3197
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 | | 0.692381 |
| 7 3 | 1 1 | 101 | | 0.692381 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004263 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003242 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007097 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005374 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003881 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003876 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006660 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004147 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007097 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006660 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005374 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003881 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003876 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004147 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004263 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003242 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004162 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009270 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003912 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005040 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003639 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003450 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005294 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003430 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010895 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003524 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005040 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003639 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003450 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005294 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003524 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004387 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004153 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009270 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003912 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010895 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004162 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006681 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005000 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003430 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011471 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006217 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003814 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006893 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011471 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006893 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004566 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003523 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003871 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003359 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003612 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004009 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003364 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003492 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014242 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003566 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004424 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003704 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004916 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006467 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003924 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003683 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011593 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005876 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004508 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006927 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003635 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003298 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003323 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011593 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005876 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004508 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004108 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011471 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006893 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011471 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006217 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003814 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006893 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004566 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003523 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003871 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003359 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003612 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004009 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003364 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003492 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011593 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005876 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004508 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004916 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006467 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003924 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004424 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003704 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003683 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006927 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003635 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003298 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003323 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004508 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014242 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003566 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011593 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005876 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004108 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006681 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005000 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004387 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199344
Printed all double excitations greater than 0.003236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3482 %
Double Excitation Contribution (+/-): 0.1028 % / 0.5491 %
||T1||/||T2|| : 12.3455
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 | | -0.699118 |
| 7 3 | 1 1 | 101 | | 0.699118 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006516 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005589 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003495 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004018 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005936 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003925 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006516 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005936 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005589 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003495 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004018 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003925 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003559 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008171 |
| 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.008397 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005858 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004885 |
| 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009676 |
| 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006493 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003538 |
| 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003390 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004686 |
| 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005483 |
| 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005114 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009178 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003579 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004885 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003538 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004686 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003579 |
| 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003390 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005483 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005114 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008171 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003425 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.008397 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005858 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009178 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003559 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009676 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006493 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011378 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006132 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003796 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006836 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003513 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003790 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003258 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007026 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003955 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003333 |
| 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003233 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005579 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013541 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003346 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003240 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005599 |
| 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003927 |
| 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011357 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005774 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004475 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003529 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003966 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011378 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006132 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003796 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006836 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003513 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003790 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003258 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007026 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003955 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003333 |
| 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003233 |
| 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003529 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005599 |
| 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003927 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003240 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004475 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005579 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013541 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003346 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005774 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003966 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005660 |
| 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005664 |
| 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003776 |
| 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008436 |
| 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005683 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005404 |
| 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006197 |
| 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003356 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005660 |
| 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005664 |
| 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003776 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 |
| 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008436 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003425 |
| 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005683 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005404 |
| 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006197 |
| 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003229
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.028612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028973 0.788395
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.028973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.028971 0.788342
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.199623408382337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 0.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3469 %
Double Excitation Contribution (+/-): 0.1510 % / 0.5021 %
||T1||/||T2|| : 12.3334
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 | | 0.692243 |
| 7 3 | 1 1 | 101 | | 0.692243 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004277 |
| 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003250 |
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007126 |
| 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005382 |
| 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003890 |
| 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003880 |
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006677 |
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004160 |
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007126 |
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006677 |
| 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005382 |
| 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003890 |
| 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003880 |
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004160 |
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004277 |
| 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003250 |
| 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004148 |
| 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009242 |
| 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003897 |
| 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004960 |
| 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003612 |
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003443 |
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005296 |
| 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003434 |
| 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010869 |
| 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003515 |
| 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004960 |
| 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003612 |
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003443 |
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005296 |
| 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003515 |
| 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004373 |
| 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004145 |
| 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009242 |
| 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 |
| 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003897 |
| 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010869 |
| 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004148 |
| 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006650 |
| 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004982 |
| 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003434 |
| 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 |
| 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006210 |
| 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003812 |
| 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006890 |
| 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 |
| 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006890 |
| 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 |
| 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004571 |
| 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003526 |
| 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003864 |
| 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 |
| 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 |
| 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 |
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004000 |
| 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003349 |
| 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 |
| 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003493 |
| 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014195 |
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003557 |
| 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004416 |
| 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003698 |
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004907 |
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006459 |
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003921 |
| 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003680 |
| 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011580 |
| 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005873 |
| 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004506 |
| 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006918 |
| 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003632 |
| 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003297 |
| 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003322 |
| 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011580 |
| 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005873 |
| 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004506 |
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004107 |
| 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 |
| 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006890 |
| 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 |
| 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006210 |
| 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003812 |
| 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006890 |
| 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004571 |
| 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003526 |
| 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003864 |
| 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 |
| 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 |
| 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 |
| 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 |
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004000 |
| 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003349 |
| 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 |
| 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003493 |
| 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011580 |
| 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005873 |
| 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004506 |
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004907 |
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006459 |
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003921 |
| 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004416 |
| 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003698 |
| 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003680 |
| 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006918 |
| 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003632 |
| 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003297 |
| 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003322 |
| 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004506 |
| 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014195 |
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003557 |
| 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011580 |
| 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005873 |
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004107 |
| 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 |
| 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006650 |
| 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004982 |
| 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004373 |
| 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199346
Printed all double excitations greater than 0.003233
*******************************************************************************
--------------------------
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= 0.555380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1367202362 3.7203468768
2 0.2614458620 7.1143038008
3 0.4855613172 13.2127955607
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.091874221002172
@@ 6 2 -108.967148595221857
@@ 6 3 -108.743033139983609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5628 %
Double Excitation Contribution : 4.4372 %
||T1||/||T2|| : 4.6408
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 | | 0.972111 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044983 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085911 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0888 %
Double Excitation Contribution : 3.9112 %
||T1||/||T2|| : 4.9566
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 | | 0.954244 |
| 5 2 | 2 1 | 50 | | -0.198438 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060592 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3177 %
Double Excitation Contribution : 64.6823 %
||T1||/||T2|| : 0.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.568196 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.246608 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.596709 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.118857
Printed all double excitations greater than 0.160851
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= 0.485561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141740 3.856932
2 0.266356 7.247923
3 0.489869 13.330025
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= 0.489869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141456 3.849217
2 0.266072 7.240189
3 0.489617 13.323166
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= 0.489617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141472 3.849648
2 0.266088 7.240618
3 0.489635 13.323637
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.738959776500664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4402 %
Double Excitation Contribution : 4.5598 %
||T1||/||T2|| : 4.5750
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 | | 0.971330 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.047272 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089230 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0750 %
Double Excitation Contribution : 3.9250 %
||T1||/||T2|| : 4.9475
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 | | 0.953626 |
| 5 2 | 2 1 | 50 | | -0.200623 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060420 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2670 %
Double Excitation Contribution : 63.7330 %
||T1||/||T2|| : 0.7544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 2 | 17 | | 0.575324 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.241738 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591595 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.120444
Printed all double excitations greater than 0.159666
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= 0.266088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153363 4.173227
2 0.278231 7.571042
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= 0.278231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152838 4.158940
2 0.277681 7.556093
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= 0.277681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152861 4.159559
2 0.277705 7.556742
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.950889288202291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1543 %
Double Excitation Contribution : 4.8457 %
||T1||/||T2|| : 4.4313
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 | | 0.969445 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052136 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096560 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution : 3.9598 %
||T1||/||T2|| : 4.9248
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 | | 0.952025 |
| 5 2 | 2 1 | 50 | | -0.206073 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059792 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039799
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157779 4.293389
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157603 4.288584
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157609 4.288749
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.070985826938738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0443 %
Double Excitation Contribution : 4.9557 %
||T1||/||T2|| : 4.3794
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 | | 0.968675 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.053869 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099273 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
*******************************************************************************
--------------------------
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= 0.567082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1008372201 2.7439203400
2 0.2256679897 6.1407383721
3 0.4971172465 13.5272483931
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.127757237068977
@@ 6 2 -109.002926467495328
@@ 6 3 -108.731477210669794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8923 %
||T1||/||T2|| : 9.5283
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 | | 0.983727 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030983 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0401 %
Double Excitation Contribution (+/-): 0.1306 % / 0.8294 %
||T1||/||T2|| : 10.1575
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 | | 0.958459 |
| 5 2 | 2 1 | 50 | | -0.223387 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021516 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5314 %
Double Excitation Contribution (+/-): 9.1581 % / 71.3105 %
||T1||/||T2|| : 0.4927
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 | | 0.146123 |
| 5 2 | 2 1 | 50 | | 0.101924 |
| 6 1 | 1 2 | 17 | | 0.384134 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.594468 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.259456 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.523848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.088389
Printed all double excitations greater than 0.179409
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= 0.497117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105198 2.862574
2 0.229822 6.253780
3 0.502331 13.669124
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= 0.502331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104901 2.854504
2 0.229535 6.245962
3 0.501964 13.659140
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= 0.501964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104922 2.855063
2 0.229554 6.246491
3 0.501991 13.659873
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.726603339155659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8988 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9071 %
||T1||/||T2|| : 9.4768
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 | | 0.983435 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031886 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1293 % / 0.8296 %
||T1||/||T2|| : 10.1628
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 | | 0.957880 |
| 5 2 | 2 1 | 50 | | -0.225650 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021543 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6166 %
Double Excitation Contribution (+/-): 8.4926 % / 68.8908 %
||T1||/||T2|| : 0.5406
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 | | 0.147802 |
| 5 2 | 2 1 | 50 | | 0.105644 |
| 6 1 | 1 2 | 17 | | 0.421512 |
+-----------------------------------------------------------------------------+
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.575616 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.249840 |
| 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.525009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.095114
Printed all double excitations greater than 0.175936
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= 0.229554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116957 3.182559
2 0.241532 6.572430
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= 0.241532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116543 3.171294
2 0.241110 6.560938
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= 0.241110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116557 3.171683
2 0.241124 6.561326
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.987470139188972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.1849 % / 0.9467 %
||T1||/||T2|| : 9.3473
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 | | 0.982550 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034136 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.1257 % / 0.8293 %
||T1||/||T2|| : 10.1839
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 | | 0.956081 |
| 5 2 | 2 1 | 50 | | -0.232281 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 |
| 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021501 |
| 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120476 3.278311
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120366 3.275336
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120369 3.275419
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.108225009234019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8604 %
Double Excitation Contribution (+/-): 0.1817 % / 0.9579 %
||T1||/||T2|| : 9.3140
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 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 |
| 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034739 |
| 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021350
*******************************************************************************
--------------------------
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= 0.555380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1367202362 3.7203468768
2 0.2614458620 7.1143038008
3 0.4855613172 13.2127955607
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.091874221002172
@@ 7 2 -108.967148595221857
@@ 7 3 -108.743033139983609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5628 %
Double Excitation Contribution : 4.4372 %
||T1||/||T2|| : 4.6408
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 | | 0.972111 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085911 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044983 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0888 %
Double Excitation Contribution : 3.9112 %
||T1||/||T2|| : 4.9566
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 | | 0.954244 |
| 5 3 | 2 1 | 58 | | -0.198438 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060592 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196050
Printed all double excitations greater than 0.039553
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.3177 %
Double Excitation Contribution : 64.6823 %
||T1||/||T2|| : 0.7389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.568196 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.596709 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.246608 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.118857
Printed all double excitations greater than 0.160851
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= 0.485561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141740 3.856932
2 0.266356 7.247923
3 0.489869 13.330025
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= 0.489869
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141456 3.849217
2 0.266072 7.240189
3 0.489617 13.323166
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= 0.489617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141472 3.849648
2 0.266088 7.240618
3 0.489635 13.323637
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.738959776500650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4402 %
Double Excitation Contribution : 4.5598 %
||T1||/||T2|| : 4.5750
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 | | 0.971330 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089230 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.047272 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042708
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0750 %
Double Excitation Contribution : 3.9250 %
||T1||/||T2|| : 4.9475
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 | | 0.953626 |
| 5 3 | 2 1 | 58 | | -0.200623 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060420 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196036
Printed all double excitations greater than 0.039623
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.2670 %
Double Excitation Contribution : 63.7330 %
||T1||/||T2|| : 0.7544
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 2 | 17 | | 0.575324 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591595 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.241738 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.120444
Printed all double excitations greater than 0.159666
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= 0.266088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153363 4.173227
2 0.278231 7.571042
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= 0.278231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152838 4.158940
2 0.277681 7.556093
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= 0.277681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152861 4.159559
2 0.277705 7.556742
Converged root to diff. -0.000024 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.950889288202276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1543 %
Double Excitation Contribution : 4.8457 %
||T1||/||T2|| : 4.4313
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 | | 0.969445 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096560 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052136 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.044026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution : 3.9598 %
||T1||/||T2|| : 4.9248
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 | | 0.952025 |
| 5 3 | 2 1 | 58 | | -0.206073 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059792 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039799
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157779 4.293389
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157603 4.288584
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.157603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.157609 4.288749
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.070985826938738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0443 %
Double Excitation Contribution : 4.9557 %
||T1||/||T2|| : 4.3794
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 | | 0.968675 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099273 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.053869 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.194981
Printed all double excitations greater than 0.044523
*******************************************************************************
--------------------------
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= 0.567082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1008372201 2.7439203400
2 0.2256679897 6.1407383721
3 0.4971172465 13.5272483931
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.127757237068963
@@ 7 2 -109.002926467495328
@@ 7 3 -108.731477210669794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9105 %
Double Excitation Contribution (+/-): 0.1971 % / 0.8923 %
||T1||/||T2|| : 9.5283
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 | | 0.983727 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021921 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020876
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0401 %
Double Excitation Contribution (+/-): 0.1306 % / 0.8294 %
||T1||/||T2|| : 10.1575
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 | | 0.958459 |
| 5 3 | 2 1 | 58 | | -0.223387 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021516 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199038
Printed all double excitations greater than 0.019595
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.5314 %
Double Excitation Contribution (+/-): 9.1581 % / 71.3105 %
||T1||/||T2|| : 0.4927
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 | | 0.146123 |
| 5 3 | 2 1 | 58 | | 0.101924 |
| 7 1 | 1 2 | 17 | | 0.384134 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.594468 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.259456 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.523848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.088389
Printed all double excitations greater than 0.179409
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= 0.497117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.105198 2.862574
2 0.229822 6.253780
3 0.502331 13.669124
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= 0.502331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104901 2.854504
2 0.229535 6.245962
3 0.501964 13.659140
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= 0.501964
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.104922 2.855063
2 0.229554 6.246491
3 0.501991 13.659873
Converged root to diff. -0.000027 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.726603339155659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8988 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9071 %
||T1||/||T2|| : 9.4768
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 | | 0.983435 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022419 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0411 %
Double Excitation Contribution (+/-): 0.1293 % / 0.8296 %
||T1||/||T2|| : 10.1628
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 | | 0.957880 |
| 5 3 | 2 1 | 58 | | -0.225650 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021543 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199039
Printed all double excitations greater than 0.019585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6166 %
Double Excitation Contribution (+/-): 8.4926 % / 68.8908 %
||T1||/||T2|| : 0.5406
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 | | 0.147802 |
| 5 3 | 2 1 | 58 | | 0.105644 |
| 7 1 | 1 2 | 17 | | 0.421512 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.575616 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.249840 |
| 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.525009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.095114
Printed all double excitations greater than 0.175936
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= 0.229554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116957 3.182559
2 0.241532 6.572430
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= 0.241532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116543 3.171294
2 0.241110 6.560938
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= 0.241110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.116557 3.171683
2 0.241124 6.561326
Converged root to diff. -0.000014 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.987470139188972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.1849 % / 0.9467 %
||T1||/||T2|| : 9.3473
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 | | 0.982550 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023684 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0450 %
Double Excitation Contribution (+/-): 0.1257 % / 0.8293 %
||T1||/||T2|| : 10.1839
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 | | 0.956081 |
| 5 3 | 2 1 | 58 | | -0.232281 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 |
| 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021501 |
| 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.199043
Printed all double excitations greater than 0.019545
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.116557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120476 3.278311
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120366 3.275336
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.120366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.120369 3.275419
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.108225009234005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8604 %
Double Excitation Contribution (+/-): 0.1817 % / 0.9579 %
||T1||/||T2|| : 9.3140
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 | | 0.982237 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 |
| 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024042 |
| 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021350
*******************************************************************************
--------------------------
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= 0.682839
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0645262687 1.7558490905
2 0.0901476944 2.4530435467
3 0.6279674786 17.0878643325
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.164068188467212
@@ 8 2 -109.138446762860369
@@ 8 3 -108.600626978580095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8314 %
Double Excitation Contribution : 2.1686 %
||T1||/||T2|| : 6.7166
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 | | 0.697080 |
| 7 2 | 1 1 | 25 | | -0.697080 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007657 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007657 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006094 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007846 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.005969 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006094 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007846 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.005969 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009730 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006671 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008809 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006599 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010907 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007223 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006324 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.010164 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010938 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007511 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.007950 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010938 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011845 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006631 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010907 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007223 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006324 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007511 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.007950 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010938 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.010164 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010938 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011845 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006631 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008809 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006599 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009730 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006671 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006170 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021492 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013172 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021492 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013172 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006906 |
| 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.005894 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007683 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006430 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006755 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013407 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006042 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006061 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006042 |
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006061 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006773 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006773 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022148 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022148 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011418 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008670 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011418 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008670 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007472 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005919 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006170 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021492 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013172 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021492 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013172 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006042 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006061 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006906 |
| 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.005894 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007683 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006430 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006755 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013407 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006042 |
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006061 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022148 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006773 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006773 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008670 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011418 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008670 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022148 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011418 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007472 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005919 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010907 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007223 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006628 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010938 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012939 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008523 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013860 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008818 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007018 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006324 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008594 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019567 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007876 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011845 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006631 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007149 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006732 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009282 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010938 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006857 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006470 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007189 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006675 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010907 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007223 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009282 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010938 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007018 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006324 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019567 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007876 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011845 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006628 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010938 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006631 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007149 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013860 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008594 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006857 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006732 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006470 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012939 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008523 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008818 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007189 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197820
Printed all double excitations greater than 0.005890
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6011 %
Double Excitation Contribution : 3.3989 %
||T1||/||T2|| : 5.3312
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 | | 0.693377 |
| 7 2 | 1 1 | 25 | | 0.693377 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072511 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.2847 %
Double Excitation Contribution : 26.7153 %
||T1||/||T2|| : 1.6563
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 | | 0.600322 |
| 7 2 | 2 1 | 26 | | 0.600316 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.180852 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.129586 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.129585 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.180853 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.208031 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.208032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.171213
Printed all double excitations greater than 0.103374
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= 0.627967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.074198 2.019023
2 0.098975 2.693250
3 0.631102 17.173168
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= 0.631102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073686 2.005095
2 0.098507 2.680514
3 0.630931 17.168504
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= 0.630931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.073713 2.005828
2 0.098532 2.681193
3 0.630940 17.168741
Converged root to diff. -0.000009 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.597654797814045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.0058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8028 %
Double Excitation Contribution : 2.1972 %
||T1||/||T2|| : 6.6718
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 | | 0.696822 |
| 7 2 | 1 1 | 25 | | -0.696822 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007956 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007956 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006145 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007975 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006082 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006145 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007975 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006082 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010011 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006759 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008999 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006674 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010946 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007240 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006346 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012599 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.005967 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010872 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.009452 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009296 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.006678 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010872 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011887 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006641 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010946 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007240 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006346 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.009452 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.009296 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.006678 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010872 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012599 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.005967 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010872 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011887 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006641 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008999 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006674 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010011 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006759 |
| 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006189 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021564 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013206 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021564 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013206 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006934 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007623 |
| 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006353 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006777 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013471 |
| 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006091 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006082 |
| 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006091 |
| 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006082 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006932 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006932 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022213 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022213 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011443 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008697 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011443 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008697 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007495 |
| 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005951 |
| 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006189 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021564 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013206 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021564 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013206 |
| 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006091 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006082 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006934 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007623 |
| 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006353 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006777 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013471 |
| 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006091 |
| 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006082 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022213 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006932 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006932 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008697 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011443 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008697 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022213 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011443 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007495 |
| 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005951 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010946 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007240 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010872 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013060 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008534 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014072 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008855 |
| 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006787 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006346 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008619 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.018675 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007578 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011887 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006641 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007135 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006784 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007352 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010872 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006876 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006473 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007266 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006679 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010946 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007240 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007352 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010872 |
| 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006787 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006346 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.018675 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007578 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011887 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010872 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006641 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007135 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014072 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008619 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006876 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006784 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006473 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013060 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008534 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008855 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007266 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.197791
Printed all double excitations greater than 0.005929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.6812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5457 %
Double Excitation Contribution : 3.4543 %
||T1||/||T2|| : 5.2867
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 | | 0.693039 |
| 7 2 | 1 1 | 25 | | 0.693039 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072468 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037172
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4601 %
Double Excitation Contribution : 26.5399 %
||T1||/||T2|| : 1.6637
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 | | 0.600880 |
| 7 2 | 2 1 | 26 | | 0.600878 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.181851 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.128946 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.128945 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.181852 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.207223 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.207223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.171418
Printed all double excitations greater than 0.103034
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= 0.098532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124105 3.377074
2 0.145586 3.961592
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= 0.145586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121386 3.303070
2 0.142999 3.891206
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= 0.142999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121538 3.307218
2 0.143144 3.895144
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= 0.143144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121530 3.306993
2 0.143136 3.894929
Converged root to diff. 0.000008 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.085458435191001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4536 %
Double Excitation Contribution : 2.5464 %
||T1||/||T2|| : 6.1863
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 | | 0.694557 |
| 7 2 | 1 1 | 25 | | -0.694557 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008280 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009589 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008280 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009589 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006516 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008770 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006737 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006516 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008770 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006737 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011478 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007222 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009951 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007054 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011088 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007303 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006446 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025057 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011692 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011729 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010577 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019323 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015926 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011762 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010577 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012032 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011088 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007303 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006446 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019323 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015926 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011762 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010577 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025057 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011692 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011729 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010577 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012032 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009951 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007054 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011478 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007222 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021828 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013348 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021828 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013348 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007067 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007216 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006833 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013763 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007018 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007715 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007715 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022442 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022442 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011547 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008821 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011547 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008821 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007597 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021828 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013348 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021828 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013348 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007067 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007216 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006833 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013763 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022442 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007018 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007715 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007715 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008821 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011547 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008821 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022442 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011547 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007597 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011088 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007303 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008604 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007861 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010577 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013512 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008514 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015039 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009023 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006446 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013570 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012032 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006994 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006963 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012095 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010577 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006904 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006431 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007581 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006646 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011088 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007303 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012095 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010577 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006446 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013570 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012032 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008604 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007861 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010577 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006994 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015039 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006904 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006963 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006431 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013512 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008514 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009023 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007581 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197437
Printed all double excitations greater than 0.006383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.8949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0710 %
Double Excitation Contribution : 3.9290 %
||T1||/||T2|| : 4.9448
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 | | 0.690385 |
| 7 2 | 1 1 | 25 | | 0.690385 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071228 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196032
Printed all double excitations greater than 0.039644
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122801 3.341574
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122730 3.339660
Converged root to diff. 0.000070 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.105864203628371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4404 %
Double Excitation Contribution : 2.5596 %
||T1||/||T2|| : 6.1700
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 | | 0.694477 |
| 7 2 | 1 1 | 25 | | -0.694477 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008348 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009629 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008348 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009629 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006528 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008792 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006755 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006528 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008792 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006755 |
| 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011515 |
| 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007234 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009974 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007063 |
| 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011090 |
| 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007304 |
| 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006449 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025371 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011873 |
| 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 |
| 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010570 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019574 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016088 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011889 |
| 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010570 |
| 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012033 |
| 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 |
| 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011090 |
| 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007304 |
| 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006449 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019574 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016088 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011889 |
| 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010570 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025371 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011873 |
| 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 |
| 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010570 |
| 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012033 |
| 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009974 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007063 |
| 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011515 |
| 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007234 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021830 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013350 |
| 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021830 |
| 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013350 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007069 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007201 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006832 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013769 |
| 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007051 |
| 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007735 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007735 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022443 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022443 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011548 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008823 |
| 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011548 |
| 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008823 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007601 |
| 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021830 |
| 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013350 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021830 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013350 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007069 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006832 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013769 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022443 |
| 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007051 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007735 |
| 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007735 |
| 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008823 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011548 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008823 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022443 |
| 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011548 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007601 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011090 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007304 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008946 |
| 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008053 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010570 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013521 |
| 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008511 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015062 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009026 |
| 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006449 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013424 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012033 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006988 |
| 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006965 |
| 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012268 |
| 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010570 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006902 |
| 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006428 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007586 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006643 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011090 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007304 |
| 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012268 |
| 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010570 |
| 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006449 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013424 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012033 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008946 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008053 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010570 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006988 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015062 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006902 |
| 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006965 |
| 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006428 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013521 |
| 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008511 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009026 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007586 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.197424
Printed all double excitations greater than 0.006399
*******************************************************************************
--------------------------
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= 0.685902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0468468279 1.2747670341
2 0.0773538165 2.1049044221
3 0.5957271758 16.2105610650
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.181747629275350
@@ 8 2 -109.151240640668348
@@ 8 3 -108.632867281413638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3689 %
Double Excitation Contribution (+/-): 0.1170 % / 0.5141 %
||T1||/||T2|| : 12.5483
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 | | 0.700366 |
| 7 2 | 1 1 | 25 | | 0.700366 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005330 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005210 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003238 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005330 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005210 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003238 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003487 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005181 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003230 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003487 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005181 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003230 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005375 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003669 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009643 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004438 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004654 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007137 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009643 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004054 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004438 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003762 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004654 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005375 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003669 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011409 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006803 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006087 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003755 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003480 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003655 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003740 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003258 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006918 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003187 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003811 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003210 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008213 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013355 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003287 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005129 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003662 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003494 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004214 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005414 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011410 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005768 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004444 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003906 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006087 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003755 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011409 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006803 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003187 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003480 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003655 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003740 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003258 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006918 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003811 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003210 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011410 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005129 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003662 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003494 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005768 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004444 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008213 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013355 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003287 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004214 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005414 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003906 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005638 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005637 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003753 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005748 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003865 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007057 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004631 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004297 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007253 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003584 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006184 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003681 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008630 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003584 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003836 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003447 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005638 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005637 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003753 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.008630 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007253 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003584 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006184 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007137 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004054 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003762 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005748 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003681 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007057 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004297 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003584 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003865 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004631 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003836 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199368
Printed all double excitations greater than 0.003178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.1049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9210 %
Double Excitation Contribution (+/-): 0.1318 % / 0.9473 %
||T1||/||T2|| : 9.5748
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 | | 0.700220 |
| 7 2 | 1 1 | 25 | | -0.700220 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037438 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2609 %
Double Excitation Contribution (+/-): 0.8440 % / 95.8951 %
||T1||/||T2|| : 0.1836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 42 | | -0.076604 |
| 7 2 | 2 1 | 26 | | -0.076604 |
| 8 1 | 1 3 | 17 | | -0.128620 |
| 8 1 | 2 3 | 18 | | 0.037628 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.670272 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.670272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.036116
Printed all double excitations greater than 0.196712
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= 0.595727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.056313 1.532367
2 0.086833 2.362859
3 0.601940 16.379609
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= 0.601940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055735 1.516628
2 0.086249 2.346951
3 0.601533 16.368541
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= 0.601533
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.055771 1.517614
2 0.086286 2.347949
3 0.601559 16.369249
Converged root to diff. -0.000026 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.627035620518171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.5176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3663 %
Double Excitation Contribution (+/-): 0.1134 % / 0.5203 %
||T1||/||T2|| : 12.5220
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 | | 0.700115 |
| 7 2 | 1 1 | 25 | | 0.700115 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005600 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005380 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003396 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005600 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005380 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003396 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003539 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005271 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003287 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003804 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003539 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005271 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003287 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003804 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005446 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003693 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010424 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004956 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005048 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006737 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010424 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003909 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004956 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003632 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005048 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005446 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003693 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011420 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006815 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006103 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003766 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003490 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003617 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003755 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003263 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006948 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003198 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003853 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003241 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007630 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013438 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003309 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005242 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003732 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003504 |
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003972 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005418 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003447 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011416 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005774 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004454 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003924 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006103 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003766 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011420 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006815 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003198 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003490 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003617 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003755 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003263 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006948 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003853 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003241 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011416 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005242 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003732 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003447 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003504 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005774 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004454 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007630 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013438 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003309 |
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003972 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005418 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003924 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005650 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005651 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003760 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005729 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003891 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007086 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004648 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004281 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006723 |
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003413 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006196 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003358 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003665 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007745 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003582 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003853 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003443 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005650 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005651 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003760 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007745 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006723 |
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003413 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006196 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006737 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003909 |
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003632 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005729 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003358 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003665 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007086 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004281 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003582 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003891 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004648 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003853 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199365
Printed all double excitations greater than 0.003184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9174 %
Double Excitation Contribution (+/-): 0.1284 % / 0.9543 %
||T1||/||T2|| : 9.5586
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 | | 0.699991 |
| 7 2 | 1 1 | 25 | | -0.699991 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037208 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.4409 %
Double Excitation Contribution (+/-): 0.8413 % / 95.7178 %
||T1||/||T2|| : 0.1888
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 | | -0.080307 |
| 7 2 | 2 1 | 26 | | -0.080307 |
| 8 1 | 1 3 | 17 | | -0.130621 |
| 8 1 | 2 3 | 18 | | 0.037853 |
+-----------------------------------------------------------------------------+
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.669106 |
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.669106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.037099
Printed all double excitations greater than 0.196529
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= 0.086286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084733 2.305697
2 0.116332 3.165548
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= 0.116332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083677 2.276956
2 0.115202 3.134819
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= 0.115202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.083716 2.278026
2 0.115244 3.135947
Converged root to diff. -0.000041 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.113350517812620
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3489 %
Double Excitation Contribution (+/-): 0.1032 % / 0.5480 %
||T1||/||T2|| : 12.3523
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 | | 0.699161 |
| 7 2 | 1 1 | 25 | | 0.699161 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006484 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005917 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003906 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006484 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005917 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003906 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003750 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005578 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003488 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004010 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003750 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005578 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003488 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004010 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005613 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004543 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004118 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012643 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006430 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006186 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005402 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012643 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003446 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006430 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006186 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004543 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004118 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005613 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011383 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003513 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003259 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007024 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003232 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003953 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003330 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005657 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013547 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003346 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003238 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005588 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003922 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005406 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003463 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011363 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004475 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003965 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011383 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003232 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003513 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003259 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007024 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003953 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003330 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011363 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005588 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003238 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003922 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003463 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004475 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005657 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013547 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003346 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005406 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003965 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005661 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005665 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003785 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005684 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003914 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007074 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004685 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004190 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004953 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006198 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003583 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005006 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003542 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003855 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003401 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005661 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005665 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005006 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004953 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006198 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005402 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003785 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003446 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005684 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003583 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007074 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004190 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003542 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003914 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004685 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003855 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199348
Printed all double excitations greater than 0.003228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.1359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9059 %
Double Excitation Contribution (+/-): 0.1184 % / 0.9757 %
||T1||/||T2|| : 9.5078
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 | | 0.699133 |
| 7 2 | 1 1 | 25 | | -0.699133 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.035947 |
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.035947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020920
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.083716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084822 2.308137
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.084822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.084786 2.307136
Converged root to diff. 0.000037 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.143808764894317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3481 %
Double Excitation Contribution (+/-): 0.1028 % / 0.5491 %
||T1||/||T2|| : 12.3447
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 | | 0.699119 |
| 7 2 | 1 1 | 25 | | 0.699119 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006517 |
| 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005939 |
| 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003926 |
| 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006517 |
| 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005939 |
| 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003926 |
| 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003758 |
| 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005589 |
| 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003496 |
| 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004018 |
| 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003758 |
| 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005589 |
| 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003496 |
| 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004018 |
| 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005614 |
| 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 |
| 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004634 |
| 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004182 |
| 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012716 |
| 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006484 |
| 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006228 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005352 |
| 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012716 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003426 |
| 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006484 |
| 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006228 |
| 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004634 |
| 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004182 |
| 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005614 |
| 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 |
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011379 |
| 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 |
| 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 |
| 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 |
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003514 |
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 |
| 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003257 |
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007026 |
| 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003234 |
| 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003954 |
| 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003333 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005581 |
| 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013539 |
| 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003344 |
| 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003240 |
| 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005601 |
| 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003925 |
| 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 |
| 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005404 |
| 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 |
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011358 |
| 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 |
| 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004476 |
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003967 |
| 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 |
| 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 |
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011379 |
| 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 |
| 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003234 |
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003514 |
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 |
| 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003257 |
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007026 |
| 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003954 |
| 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003333 |
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011358 |
| 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005601 |
| 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003240 |
| 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003925 |
| 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 |
| 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 |
| 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 |
| 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004476 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005581 |
| 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013539 |
| 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003344 |
| 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005404 |
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003967 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 |
| 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005664 |
| 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 |
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003891 |
| 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005683 |
| 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003911 |
| 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007067 |
| 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004686 |
| 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 |
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004888 |
| 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006197 |
| 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 |
| 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003579 |
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004898 |
| 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003538 |
| 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003851 |
| 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003397 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 |
| 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005664 |
| 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 |
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004898 |
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004888 |
| 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006197 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005352 |
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003891 |
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003426 |
| 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005683 |
| 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 |
| 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003579 |
| 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007067 |
| 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 |
| 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003538 |
| 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003911 |
| 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004686 |
| 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003851 |
| 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.003230
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.5591567226
Total MP2 energy: -109.3047679963
Total CC2 energy: -109.3700319816
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5420086 | 14.74880 | 118957.142 | 90.75 |
| ^1Ag | 2 | 0.5773737 | 15.71114 | 126718.886 | 80.84 |
| ^1Ag | 3 | 0.6151387 | 16.73877 | 135007.331 | 68.79 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5168418 | 14.06398 | 113433.659 | 95.81 |
| ^3Ag | 2 | 0.5437873 | 14.79720 | 119347.513 | 95.59 |
| ^3Ag | 3 | 0.6199064 | 16.86851 | 136053.722 | 93.32 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 |
| ^1B3u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 |
| ^1B3u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 |
| ^3B3u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 |
| ^3B3u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 |
| ^1B2u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 |
| ^1B2u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 |
| ^3B2u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 |
| ^3B2u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6237372 | 16.97275 | 136894.498 | 69.96 |
| ^1B1g | 2 | 0.6319359 | 17.19585 | 138693.888 | 71.54 |
| ^1B1g | 3 | 0.8146252 | 22.16708 | 178789.573 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6273454 | 17.07094 | 137686.409 | 91.78 |
| ^3B1g | 2 | 0.6311423 | 17.17425 | 138519.715 | 90.17 |
| ^3B1g | 3 | 0.8151325 | 22.18088 | 178900.901 | 0.66 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2885292 | 7.85128 | 63324.829 | 96.50 |
| ^1B1u | 2 | 0.3418754 | 9.30290 | 75032.970 | 95.31 |
| ^1B1u | 3 | 0.4617287 | 12.56428 | 101337.739 | 92.84 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1649713 | 4.48910 | 36207.008 | 99.21 |
| ^3B1u | 2 | 0.2139577 | 5.82209 | 46958.289 | 99.17 |
| ^3B1u | 3 | 0.3319719 | 9.03341 | 72859.403 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 |
| ^1B2g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 |
| ^1B2g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 |
| ^3B2g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 |
| ^3B2g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 |
| ^1B3g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 |
| ^1B3g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 |
| ^3B3g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 |
| ^3B3g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2571120 | 6.99637 | 56429.567 | 97.09 |
| ^1Au | 2 | 0.2885293 | 7.85128 | 63324.858 | 96.50 |
| ^1Au | 3 | 0.7508670 | 20.43213 | 164796.266 | 91.73 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2139561 | 5.82204 | 46957.937 | 99.17 |
| ^3Au | 2 | 0.2538889 | 6.90867 | 55722.174 | 98.91 |
| ^3Au | 3 | 0.7487693 | 20.37505 | 164335.873 | 97.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8280233550
2 ^1Ag -108.7926582480
3 ^1Ag -108.7548933157
1 ^3Ag -108.8531901972
2 ^3Ag -108.8262446978
3 ^3Ag -108.7501256038
1 ^1B3u -108.9246158191
2 ^1B3u -108.7911484605
3 ^1B3u -108.7393218130
1 ^3B3u -108.9723031477
2 ^3B3u -108.8073565596
3 ^3B3u -108.7520046703
1 ^1B2u -108.9246158191
2 ^1B2u -108.7911484605
3 ^1B2u -108.7393218130
1 ^3B2u -108.9723031477
2 ^3B2u -108.8073565596
3 ^3B2u -108.7520046703
1 ^1B1g -108.7462947501
2 ^1B1g -108.7380961254
3 ^1B1g -108.5554067388
1 ^3B1g -108.7426865362
2 ^3B1g -108.7388897139
3 ^3B1g -108.5548994924
1 ^1B1u -109.0815028267
2 ^1B1u -109.0281566133
3 ^1B1u -108.9083032647
1 ^3B1u -109.2050607138
2 ^3B1u -109.1560742704
3 ^3B1u -109.0380601130
1 ^1B2g -109.1226522509
2 ^1B2g -108.9572833286
3 ^1B2g -108.7315483885
1 ^3B2g -109.1563186419
2 ^3B2g -108.9992999844
3 ^3B2g -108.7392086216
1 ^1B3g -109.1226522509
2 ^1B3g -108.9572833286
3 ^1B3g -108.7315483885
1 ^3B3g -109.1563186419
2 ^3B3g -108.9992999844
3 ^3B3g -108.7392086216
1 ^1Au -109.1129199544
2 ^1Au -109.0815026949
3 ^1Au -108.6191649402
1 ^3Au -109.1560758740
2 ^3Au -109.1161430740
3 ^3Au -108.6212626442
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.3700319816
Total CCSD energy: -109.1597668651
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2412230 | 6.56401 | 52942.323 | 1.19 |
| ^1Ag | 2 | 0.3042167 | 8.27816 | 66767.856 | 0.04 |
| ^1Ag | 3 | 0.3694381 | 10.05292 | 81082.284 | 8.13 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4254099 | 11.57599 | 93366.675 | 13.35 |
| ^3Ag | 2 | 0.4316245 | 11.74510 | 94730.633 | 1.67 |
| ^3Ag | 3 | 0.5176842 | 14.08690 | 113618.552 | 97.47 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 |
| ^1B3u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 |
| ^1B3u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 |
| ^3B3u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 |
| ^3B3u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 |
| ^1B2u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 |
| ^1B2u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 |
| ^3B2u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 |
| ^3B2u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3042167 | 8.27816 | 66767.845 | 0.03 |
| ^1B1g | 2 | 0.3694395 | 10.05296 | 81082.596 | 4.61 |
| ^1B1g | 3 | 0.3818061 | 10.38947 | 83796.749 | 0.02 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2411160 | 6.56110 | 52918.836 | 0.25 |
| ^3B1g | 2 | 0.3016369 | 8.20796 | 66201.645 | 0.93 |
| ^3B1g | 3 | 0.3950316 | 10.74936 | 86699.411 | 10.44 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1756093 | 4.77857 | 38541.795 | 94.59 |
| ^1B1u | 2 | 0.2663418 | 7.24753 | 58455.270 | 94.96 |
| ^1B1u | 3 | 0.5307280 | 14.44184 | 116481.340 | 93.30 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0161450 | 0.43933 | 3543.429 | 99.43 |
| ^3B1u | 2 | 0.0930802 | 2.53284 | 20428.740 | 99.28 |
| ^3B1u | 3 | 0.2541070 | 6.91460 | 55770.032 | 99.01 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 |
| ^1B2g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 |
| ^1B2g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 |
| ^3B2g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 |
| ^3B2g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 |
| ^1B3g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 |
| ^1B3g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 |
| ^3B3g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 |
| ^3B3g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1518335 | 4.13160 | 33323.600 | 96.28 |
| ^1Au | 2 | 0.1756097 | 4.77858 | 38541.864 | 94.59 |
| ^1Au | 3 | 0.6828392 | 18.58100 | 149865.882 | 82.64 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0930802 | 2.53284 | 20428.734 | 99.28 |
| ^3Au | 2 | 0.1338787 | 3.64302 | 29382.974 | 98.84 |
| ^3Au | 3 | 0.6859020 | 18.66434 | 150538.092 | 94.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9185438881
2 ^1Ag -108.8555501271
3 ^1Ag -108.7903287908
1 ^3Ag -108.7343569862
2 ^3Ag -108.7281423368
3 ^3Ag -108.6420826451
1 ^1B3u -108.8148319862
2 ^1B3u -108.7219172154
3 ^1B3u -108.6950663574
1 ^3B3u -108.8491022332
2 ^3B3u -108.8043738448
3 ^3B3u -108.7612578798
1 ^1B2u -108.8148319862
2 ^1B2u -108.7219172154
3 ^1B2u -108.6950663574
1 ^3B2u -108.8491022332
2 ^3B2u -108.8043738448
3 ^3B2u -108.7612578798
1 ^1B1g -108.8555501749
2 ^1B1g -108.7903273714
3 ^1B1g -108.7779607816
1 ^3B1g -108.9186509066
2 ^3B1g -108.8581299712
3 ^3B1g -108.7647352802
1 ^1B1u -108.9841575254
2 ^1B1u -108.8934250566
3 ^1B1u -108.6290388257
1 ^3B1u -109.1436218166
2 ^3B1u -109.0666866756
3 ^3B1u -108.9056599005
1 ^1B2g -108.9841626670
2 ^1B2g -108.8544818511
3 ^1B2g -108.6043872333
1 ^3B2g -109.0289120308
2 ^3B2g -108.9012461981
3 ^3B2g -108.5926848013
1 ^1B3g -108.9841626670
2 ^1B3g -108.8544818511
3 ^1B3g -108.6043872333
1 ^3B3g -109.0289120308
2 ^3B3g -108.9012461981
3 ^3B3g -108.5926848013
1 ^1Au -109.0079333694
2 ^1Au -108.9841572121
3 ^1Au -108.4769276572
1 ^3Au -109.0666867022
2 ^3Au -109.0258881818
3 ^3Au -108.4738648416
Total SCF energy: -108.5591567226
Total RSTAR energy: -109.1597668651
Total CC3 energy: -109.2285944572
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.1751589 | 4.76632 | 38442.931 | 0.89 |
| ^1Ag | 2 | 0.2463235 | 6.70280 | 54061.748 | 0.04 |
| ^1Ag | 3 | 0.2979411 | 8.10739 | 65390.508 | 2.11 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3310813 | 9.00918 | 72663.940 | 5.55 |
| ^3Ag | 2 | 0.3470520 | 9.44377 | 76169.120 | 1.38 |
| ^3Ag | 3 | 0.4866873 | 13.24343 | 106815.509 | 96.04 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 |
| ^1B3u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 |
| ^1B3u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 |
| ^3B3u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 |
| ^3B3u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 |
| ^1B2u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 |
| ^1B2u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 |
| ^3B2u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 |
| ^3B2u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2463235 | 6.70280 | 54061.752 | 0.03 |
| ^1B1g | 2 | 0.2979335 | 8.10718 | 65388.850 | 1.15 |
| ^1B1g | 3 | 0.3093708 | 8.41841 | 67899.049 | 0.95 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.1789748 | 4.87015 | 39280.425 | 0.25 |
| ^3B1g | 2 | 0.2302447 | 6.26528 | 50532.874 | 0.76 |
| ^3B1g | 3 | 0.3266033 | 8.88733 | 71681.146 | 3.40 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1431402 | 3.89504 | 31415.645 | 96.07 |
| ^1B1u | 2 | 0.1749899 | 4.76172 | 38405.840 | 96.40 |
| ^1B1u | 3 | 0.3965065 | 10.78949 | 87023.117 | 92.49 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0289710 | 0.78834 | 6358.410 | 99.35 |
| ^3B1u | 2 | 0.0847893 | 2.30723 | 18609.104 | 99.35 |
| ^3B1u | 3 | 0.2438294 | 6.63494 | 53514.367 | 98.93 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 |
| ^1B2g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 |
| ^1B2g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 |
| ^3B2g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 |
| ^3B2g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 |
| ^1B3g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 |
| ^1B3g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 |
| ^3B3g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 |
| ^3B3g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1227303 | 3.33966 | 26936.177 | 97.44 |
| ^1Au | 2 | 0.1431360 | 3.89493 | 31414.725 | 96.07 |
| ^1Au | 3 | 0.6309397 | 17.16874 | 138475.248 | 73.46 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.0847857 | 2.30714 | 18608.308 | 99.35 |
| ^3Au | 2 | 0.1152439 | 3.13595 | 25293.121 | 98.91 |
| ^3Au | 3 | 0.6015588 | 16.36925 | 132026.903 | 3.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -109.0534355720
2 ^1Ag -108.9822710069
3 ^1Ag -108.9306533777
1 ^3Ag -108.8975131828
2 ^3Ag -108.8815424083
3 ^3Ag -108.7419071841
1 ^1B3u -108.9664631409
2 ^1B3u -108.8768537393
3 ^1B3u -108.8301372998
1 ^3B3u -109.0049188368
2 ^3B3u -108.9560724603
3 ^3B3u -108.8973962989
1 ^1B2u -108.9664631409
2 ^1B2u -108.8768537393
3 ^1B2u -108.8301372998
1 ^3B2u -109.0049188368
2 ^3B2u -108.9560724603
3 ^3B2u -108.8973962989
1 ^1B1g -108.9822709876
2 ^1B1g -108.9306609321
3 ^1B1g -108.9192236239
1 ^3B1g -109.0496196700
2 ^3B1g -108.9983497376
3 ^3B1g -108.9019911195
1 ^1B1u -109.0854542432
2 ^1B1u -109.0536045752
3 ^1B1u -108.8320879565
1 ^3B1u -109.1996234084
2 ^3B1u -109.1438051414
3 ^3B1u -108.9847650565
1 ^1B2g -109.0709858269
2 ^1B2g -108.9508892882
3 ^1B2g -108.7389597765
1 ^3B2g -109.1082250092
2 ^3B2g -108.9874701392
3 ^3B2g -108.7266033392
1 ^1B3g -109.0709858269
2 ^1B3g -108.9508892882
3 ^1B3g -108.7389597765
1 ^3B3g -109.1082250092
2 ^3B3g -108.9874701392
3 ^3B3g -108.7266033392
1 ^1Au -109.1058642036
2 ^1Au -109.0854584352
3 ^1Au -108.5976547978
1 ^3Au -109.1438087649
2 ^3Au -109.1133505178
3 ^3Au -108.6270356205
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 144348.549 37529.051
Date and time (Linux) : Sat Jan 25 00:21:14 2020
Host name : nazare121
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 40 hours 5 minutes 53 seconds
Total wall time used in DALTON: 10 hours 25 minutes 30 seconds
Date and time (Linux) : Sat Jan 25 00:21:14 2020
Host name : nazare121
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