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BSE-PES/Data/diatomics/N2/QZ-FC/n2_n2-30.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) : Thu Jan 23 20:06:26 2020
Host name : nazare023.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=7.0 Atoms=2
N 0.0000000 0.0000000000 0.000
N 0.00000000 0.0000000000 3.000
*******************************************************************
*********** 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 1.50000000 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 1.5000000000
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
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: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "N _2" and "N _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: N _2 N _1 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 17.645670 0.000000 1.000000 0.000000
IC 17.645670 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 28640.40 MHz ( 0.955341 cm-1)
@ Nuclear repulsion energy : 16.333333333333 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
Symmetry Ag ( 1)
1 N s 1 + 2
2 N s 3 + 4
3 N s 5 + 6
4 N s 7 + 8
5 N s 9 + 10
6 N pz 15 - 16
7 N pz 21 - 22
8 N pz 27 - 28
9 N pz 33 - 34
10 N dxx 35 + 36
11 N dyy 41 + 42
12 N dzz 45 + 46
13 N dxx 47 + 48
14 N dyy 53 + 54
15 N dzz 57 + 58
16 N dxx 59 + 60
17 N dyy 65 + 66
18 N dzz 69 + 70
19 N fxxz 75 - 76
20 N fyyz 85 - 86
21 N fzzz 89 - 90
22 N fxxz 95 - 96
23 N fyyz 105 - 106
24 N fzzz 109 - 110
25 N g500 111 + 112
26 N g500 117 + 118
27 N g500 121 + 122
28 N g500 131 + 132
29 N g500 135 + 136
30 N g500 139 + 140
Symmetry B3u( 2)
31 N px 11 + 12
32 N px 17 + 18
33 N px 23 + 24
34 N px 29 + 30
35 N dxz 39 - 40
36 N dxz 51 - 52
37 N dxz 63 - 64
38 N fxxx 71 + 72
39 N fxyy 77 + 78
40 N fxzz 81 + 82
41 N fxxx 91 + 92
42 N fxyy 97 + 98
43 N fxzz 101 + 102
44 N g500 115 - 116
45 N g500 125 - 126
46 N g500 129 - 130
Symmetry B2u( 3)
47 N py 13 + 14
48 N py 19 + 20
49 N py 25 + 26
50 N py 31 + 32
51 N dyz 43 - 44
52 N dyz 55 - 56
53 N dyz 67 - 68
54 N fxxy 73 + 74
55 N fyyy 83 + 84
56 N fyzz 87 + 88
57 N fxxy 93 + 94
58 N fyyy 103 + 104
59 N fyzz 107 + 108
60 N g500 119 - 120
61 N g500 133 - 134
62 N g500 137 - 138
Symmetry B1g( 4)
63 N dxy 37 + 38
64 N dxy 49 + 50
65 N dxy 61 + 62
66 N fxyz 79 - 80
67 N fxyz 99 - 100
68 N g500 113 + 114
69 N g500 123 + 124
70 N g500 127 + 128
Symmetry B1u( 5)
71 N s 1 - 2
72 N s 3 - 4
73 N s 5 - 6
74 N s 7 - 8
75 N s 9 - 10
76 N pz 15 + 16
77 N pz 21 + 22
78 N pz 27 + 28
79 N pz 33 + 34
80 N dxx 35 - 36
81 N dyy 41 - 42
82 N dzz 45 - 46
83 N dxx 47 - 48
84 N dyy 53 - 54
85 N dzz 57 - 58
86 N dxx 59 - 60
87 N dyy 65 - 66
88 N dzz 69 - 70
89 N fxxz 75 + 76
90 N fyyz 85 + 86
91 N fzzz 89 + 90
92 N fxxz 95 + 96
93 N fyyz 105 + 106
94 N fzzz 109 + 110
95 N g500 111 - 112
96 N g500 117 - 118
97 N g500 121 - 122
98 N g500 131 - 132
99 N g500 135 - 136
100 N g500 139 - 140
Symmetry B2g( 6)
101 N px 11 - 12
102 N px 17 - 18
103 N px 23 - 24
104 N px 29 - 30
105 N dxz 39 + 40
106 N dxz 51 + 52
107 N dxz 63 + 64
108 N fxxx 71 - 72
109 N fxyy 77 - 78
110 N fxzz 81 - 82
111 N fxxx 91 - 92
112 N fxyy 97 - 98
113 N fxzz 101 - 102
114 N g500 115 + 116
115 N g500 125 + 126
116 N g500 129 + 130
Symmetry B3g( 7)
117 N py 13 - 14
118 N py 19 - 20
119 N py 25 - 26
120 N py 31 - 32
121 N dyz 43 + 44
122 N dyz 55 + 56
123 N dyz 67 + 68
124 N fxxy 73 - 74
125 N fyyy 83 - 84
126 N fyzz 87 - 88
127 N fxxy 93 - 94
128 N fyyy 103 - 104
129 N fyzz 107 - 108
130 N g500 119 + 120
131 N g500 133 + 134
132 N g500 137 + 138
Symmetry Au ( 8)
133 N dxy 37 - 38
134 N dxy 49 - 50
135 N dxy 61 - 62
136 N fxyz 79 + 80
137 N fxyz 99 + 100
138 N g500 113 - 114
139 N g500 123 - 124
140 N g500 127 - 128
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
HERMIT - Megabytes written: 71.348
Time used in TWOINT is 2.37 seconds
Total CPU time used in HERMIT: 2.56 seconds
Total wall time used in HERMIT: 0.65 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-15.670204 -1.181936 -0.539785
Huckel EHT eigenvalues for symmetry : 2
-0.579397
Huckel EHT eigenvalues for symmetry : 3
-0.579397
Huckel EHT eigenvalues for symmetry : 5
-15.671289 -0.868177 -0.346210
Huckel EHT eigenvalues for symmetry : 6
-0.438003
Huckel EHT eigenvalues for symmetry : 7
-0.438003
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 20:06:27 2020
Host name : nazare023.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.20 seconds
WALL time used in FORMSUP is 0.20 seconds
@ 1 -108.516500200 1.71D+00 -1.09D+02 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011984
@ MULPOP N _1 0.00; N _2 0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.634222979 2.92D-01 -1.18D-01 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011607
@ MULPOP N _1 -0.00; N _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -108.638798627 7.02D-02 -4.58D-03 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.012053
@ MULPOP N _1 -0.00; N _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -108.639287390 1.38D-02 -4.89D-04 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011524
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 5 -108.639309545 3.08D-03 -2.22D-05 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011596
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 6 -108.639310607 5.60D-04 -1.06D-06 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011557
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 7 -108.639310638 6.49D-05 -3.18D-08 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011561
@ MULPOP N _1 -0.00; N _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -108.639310639 9.50D-06 -5.13D-10 3 1 1 0 2 0 0 0
Virial theorem: -V/T = 2.011560
@ MULPOP N _1 0.00; N _2 0.00;
-----------------------------------------------------------------------------
@ 9 -108.639310639 9.77D-07 -1.17D-11 3 1 1 0 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -108.639310638954 9.77D-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 -15.80069068 -1.20212607 -0.56601045 0.26552180 0.41443478
0.78252838 1.13934873 1.24562556 1.54740110 2.43159605
2.66854047 2.92618340 2.97275743 3.20176969 3.96197827
6.33298066 6.75022468 7.10287251 7.12106609 8.72568289
8.72722373 8.86883058 9.39185202
2 B3u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
25.83582155
3 B2u -0.47190811 0.38049586 0.87694671 1.35818488 2.47390130
2.55660904 3.13140705 3.23998786 6.76494849 6.98733105
8.60296906 8.70185620 8.89533199 9.29001999 10.75584725
25.83582155
4 B1g 0.78252838 2.43159605 2.92618340 6.75022468 7.10287251
8.72568289 8.86883058 10.55622679
5 B1u -15.80005886 -0.91239440 0.19278778 0.37459525 0.56412878
1.02943697 1.22474128 1.39872576 2.47977154 2.97858766
2.99905793 3.09474931 3.19739954 4.26045894 5.11353558
6.76907445 7.13194666 7.70081278 8.07541158 8.69532922
9.05715983 9.21776121
6 B2g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
26.03466265
7 B3g -0.02153283 0.46142830 1.32071710 1.53359822 2.75127280
3.16858549 3.27464558 3.92401073 7.26798438 8.13610634
8.63255459 8.79335206 9.32280115 10.09371516 13.15436283
26.03466265
8 Au 1.02943697 2.99905793 3.19739954 7.13194666 7.70081278
9.05715983 9.21776121 11.05072130
E(LUMO) : -0.02153283 au (symmetry 7)
- E(HOMO) : -0.47190811 au (symmetry 3)
------------------------------------------
gap : 0.45037528 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.555 0.288
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -108.639310638954
@ Nuclear repulsion: 16.333333333333
@ Electronic energy: -124.972643972288
@ Final gradient norm: 0.000000976945
Date and time (Linux) : Thu Jan 23 20:06:27 2020
Host name : nazare023.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 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 -0.0063 0.0037 0.0908 -0.0130 -0.0000 0.2309
2 N :s 0.0047 0.6472 0.2020 0.0862 -0.0372 0.0000 1.3638
3 N :s 0.0015 0.0059 -0.0070 -0.7875 0.1565 0.0000 -2.0080
4 N :s -0.0058 -0.0096 0.0079 -0.2455 0.0888 -0.0000 1.6212
5 N :s -0.0027 -0.0594 0.1179 3.2342 -0.3666 -0.0000 3.8480
6 N :pz -0.0091 -0.1317 0.6643 -0.1016 -0.2232 -0.0000 0.0603
7 N :pz 0.0050 0.0002 -0.0097 0.1110 0.8997 0.0000 -0.2289
8 N :pz 0.0055 0.0059 -0.0063 -0.5274 -3.8334 -0.0000 0.8583
9 N :pz 0.0022 0.0195 -0.0267 0.1991 1.5555 0.0000 -0.4242
10 N :dxx -0.0006 0.0014 0.0009 -0.0295 0.0025 0.0807 -0.0799
11 N :dyy -0.0006 0.0014 0.0009 -0.0295 0.0025 -0.0807 -0.0799
12 N :dzz -0.0008 0.0031 -0.0021 -0.0317 0.0114 -0.0000 -0.0508
13 N :dxx 0.0018 -0.0055 0.0008 -0.0558 0.0111 -0.3620 -0.1106
14 N :dyy 0.0018 -0.0055 0.0008 -0.0558 0.0111 0.3620 -0.1106
15 N :dzz 0.0029 0.0009 -0.0077 -0.0536 0.0023 0.0000 -0.2089
16 N :dxx 0.0004 -0.0010 -0.0052 -0.5818 0.1334 0.3608 -1.3653
17 N :dyy 0.0004 -0.0010 -0.0052 -0.5818 0.1334 -0.3608 -1.3653
18 N :dzz 0.0004 0.0089 -0.0200 -0.5906 0.1240 0.0000 -1.0554
19 N :fxxz -0.0003 0.0000 -0.0000 0.0035 0.0250 -0.0004 -0.0048
20 N :fyyz -0.0003 0.0000 -0.0000 0.0035 0.0250 0.0004 -0.0048
21 N :fzzz -0.0002 -0.0004 0.0005 0.0036 0.0203 -0.0000 -0.0041
22 N :fxxz -0.0002 0.0007 -0.0018 0.0508 0.4160 -0.0032 -0.1027
23 N :fyyz -0.0002 0.0007 -0.0018 0.0508 0.4160 0.0032 -0.1027
24 N :fzzz -0.0003 -0.0019 0.0009 0.0573 0.4113 0.0000 -0.0926
25 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 0.0342 -0.0253
26 N :g500 -0.0003 0.0009 0.0000 -0.0175 0.0020 -0.0000 -0.0507
27 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 0.0338 -0.0404
28 N :g500 -0.0002 0.0005 0.0000 -0.0087 0.0010 -0.0342 -0.0253
29 N :g500 -0.0005 0.0008 0.0001 -0.0173 0.0047 -0.0338 -0.0404
30 N :g500 -0.0003 0.0008 -0.0005 -0.0096 0.0054 -0.0000 -0.0169
Orbital 8 9 10 11 12 13
1 N :s -0.0626 -0.0335 -0.0000 0.0568 0.0000 0.4146
2 N :s -0.4565 -0.2375 -0.0000 -0.1166 0.0000 0.9942
3 N :s 0.5264 0.4827 0.0000 -1.1082 -0.0000 -5.1211
4 N :s -1.1622 -1.2920 -0.0000 2.2736 0.0000 7.9695
5 N :s -0.2424 0.0036 0.0000 0.1297 0.0000 3.0524
6 N :pz -0.2912 0.6615 -0.0000 0.5789 0.0000 -0.1777
7 N :pz -1.4321 2.2941 -0.0000 -0.2059 -0.0000 0.0363
8 N :pz 6.1660 -8.8056 0.0000 0.4441 -0.0000 -0.3138
9 N :pz -1.2271 0.5948 -0.0000 0.0715 0.0000 -0.0040
10 N :dxx -0.0121 -0.0178 -0.0278 0.0183 0.1849 -0.1742
11 N :dyy -0.0121 -0.0178 0.0278 0.0183 -0.1849 -0.1742
12 N :dzz 0.0681 0.0700 -0.0000 -0.1141 -0.0000 -0.1493
13 N :dxx 0.1530 0.1718 0.1632 -0.4765 -1.2883 -0.2803
14 N :dyy 0.1530 0.1718 -0.1632 -0.4765 1.2883 -0.2803
15 N :dzz -0.1548 -0.2398 0.0000 0.6608 0.0000 -0.5481
16 N :dxx -0.0414 0.0096 -0.0821 0.0138 0.2851 -1.4561
17 N :dyy -0.0414 0.0096 0.0821 0.0138 -0.2851 -1.4561
18 N :dzz 0.7114 0.5081 -0.0000 -0.5653 -0.0000 -1.3854
19 N :fxxz -0.0382 0.0560 0.0345 -0.0100 0.0030 0.0068
20 N :fyyz -0.0382 0.0560 -0.0345 -0.0100 -0.0030 0.0068
21 N :fzzz -0.0332 0.0465 -0.0000 -0.0077 -0.0000 0.0068
22 N :fxxz -0.6623 1.0166 -0.3350 -0.0720 -0.0254 0.0107
23 N :fyyz -0.6623 1.0166 0.3350 -0.0720 0.0254 0.0107
24 N :fzzz -0.6575 1.0463 -0.0000 -0.1935 0.0000 0.1114
25 N :g500 -0.0044 -0.0067 -0.0129 0.0108 0.0892 -0.0574
26 N :g500 -0.0088 -0.0135 0.0000 0.0216 -0.0000 -0.1149
27 N :g500 0.0152 0.0186 -0.0092 -0.0283 0.0856 -0.1031
28 N :g500 -0.0044 -0.0067 0.0129 0.0108 -0.0892 -0.0574
29 N :g500 0.0152 0.0186 0.0092 -0.0283 -0.0856 -0.1031
30 N :g500 0.0205 0.0303 -0.0000 -0.0493 -0.0000 -0.0509
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
2 N :px 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
3 N :px -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
4 N :px 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
5 N :dxz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
6 N :dxz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
7 N :dxz -0.0283 -0.0523 0.6772 0.1075 -0.4017 -0.0000 -0.1888
8 N :fxxx 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
9 N :fxyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
10 N :fxzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 -0.0000 0.0804
11 N :fxxx 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
12 N :fxyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
13 N :fxzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 0.0000 -0.0365
Orbital 8 9 10 11
1 N :px -0.1095 -0.0282 0.0000 -4.1684
2 N :px 0.3844 -0.1723 0.0000 0.6022
3 N :px -1.6759 0.9690 -0.0000 5.3395
4 N :px 0.1161 -0.0649 -0.0000 0.8419
5 N :dxz 0.2650 0.0292 -0.0000 0.1680
6 N :dxz -1.9350 0.2838 0.0000 -0.6790
7 N :dxz 0.4992 -0.0553 -0.0000 0.0562
8 N :fxxx 0.0100 -0.0304 -0.0037 0.1485
9 N :fxyy 0.0100 -0.0304 0.0112 0.1485
10 N :fxzz 0.0361 0.0603 -0.0000 0.0751
11 N :fxxx 0.3399 -0.1168 -0.0040 -0.5295
12 N :fxyy 0.3399 -0.1168 0.0121 -0.5295
13 N :fxzz -0.0289 -0.1850 0.0000 -0.4864
14 N :g500 0.1317 0.1282 -0.1429 0.0749
15 N :g500 0.1317 0.1282 0.4288 0.0749
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6183 0.3560 0.1730 -0.7972 0.1736 -0.0000 -0.7106
2 N :py 0.0016 -0.8172 -0.1064 -2.3201 -0.3271 0.0000 2.0568
3 N :py -0.0469 3.5636 0.4812 9.5238 1.4096 -0.0000 -9.0360
4 N :py 0.0466 -1.1997 -0.0977 -0.8094 -0.2084 0.0000 0.8085
5 N :dyz -0.0037 -0.0184 0.1395 0.0050 -0.2303 -0.0000 -0.0804
6 N :dyz -0.0048 0.0803 -0.5901 -0.0098 1.5159 0.0000 0.6173
7 N :dyz -0.0283 -0.0523 0.6772 0.1075 -0.4017 0.0000 -0.1888
8 N :fxxy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 -0.0479 0.0761
9 N :fyyy 0.0006 -0.0222 -0.0017 -0.0568 -0.0184 0.0160 0.0761
10 N :fyzz 0.0008 -0.0209 -0.0065 -0.0547 0.0115 0.0000 0.0804
11 N :fxxy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 0.4459 1.3045
12 N :fyyy 0.0046 -0.3833 -0.0511 -1.0658 -0.1197 -0.1486 1.3045
13 N :fyzz 0.0090 -0.3849 -0.0312 -1.0758 -0.5053 0.0000 1.2799
14 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 -0.0055 -0.0411
15 N :g500 -0.0005 -0.0072 0.0567 0.0020 -0.1066 0.0018 -0.0411
16 N :g500 -0.0011 -0.0090 0.0566 -0.0007 -0.1097 -0.0000 -0.0365
Orbital 8 9 10 11
1 N :py -0.1095 -0.0282 -0.0000 -4.1684
2 N :py 0.3844 -0.1723 -0.0000 0.6022
3 N :py -1.6759 0.9690 0.0000 5.3395
4 N :py 0.1161 -0.0649 0.0000 0.8419
5 N :dyz 0.2650 0.0292 -0.0000 0.1680
6 N :dyz -1.9350 0.2838 0.0000 -0.6790
7 N :dyz 0.4992 -0.0553 -0.0000 0.0562
8 N :fxxy 0.0100 -0.0304 0.0112 0.1485
9 N :fyyy 0.0100 -0.0304 -0.0037 0.1485
10 N :fyzz 0.0361 0.0603 0.0000 0.0751
11 N :fxxy 0.3399 -0.1168 0.0121 -0.5295
12 N :fyyy 0.3399 -0.1168 -0.0040 -0.5295
13 N :fyzz -0.0289 -0.1850 -0.0000 -0.4864
14 N :g500 0.1317 0.1282 0.4288 0.0749
15 N :g500 0.1317 0.1282 -0.1429 0.0749
16 N :g500 0.1111 -0.2278 -0.0000 0.0635
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1614 0.0555 -0.3697 -0.2000 0.0000 -0.2356 2.4247
2 N :dxy -0.7240 -0.3263 2.5766 0.8269 -0.0000 0.7944 -8.8969
3 N :dxy 0.7216 0.1641 -0.5701 -0.0603 0.0000 -0.0960 0.6981
4 N :fxyz -0.0008 -0.0691 -0.0060 0.0074 -0.0000 0.8188 0.0931
5 N :fxyz -0.0065 0.6700 0.0508 0.0672 0.0000 -0.3351 -0.0415
6 N :g500 0.0684 0.0257 -0.1784 -0.1627 0.2040 -0.0734 0.8871
7 N :g500 0.0684 0.0257 -0.1784 -0.1627 -0.2040 -0.0734 0.8871
8 N :g500 0.0676 0.0185 -0.1713 0.3565 0.0000 -0.1029 0.9332
Orbital 8
1 N :dxy -2.3540
2 N :dxy 14.1639
3 N :dxy -0.7612
6 N :g500 -1.5645
7 N :g500 -1.5645
8 N :g500 -1.5940
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :s 0.7087 -0.0026 0.0174 -0.0664 0.0726 0.0000 -0.1680
2 N :s 0.0043 0.7070 -0.2790 -0.2671 0.0724 0.0000 -0.9630
3 N :s 0.0014 0.0143 -0.1020 0.4907 -1.0128 -0.0000 1.2623
4 N :s -0.0048 0.0088 -0.0135 0.3855 -1.5523 0.0000 -0.4718
5 N :s -0.0027 -0.0200 -0.8991 -1.9448 11.7270 -0.0000 -1.5900
6 N :pz -0.0088 0.1893 0.5504 0.5784 0.2242 -0.0000 -0.6464
7 N :pz 0.0058 -0.0033 0.1367 -0.2183 -0.3713 0.0000 -0.4561
8 N :pz 0.0017 -0.0126 -0.5993 0.9712 1.5801 -0.0000 1.7014
9 N :pz 0.0020 -0.0162 1.2613 -1.0036 -4.4042 0.0000 -1.0765
10 N :dxx -0.0006 0.0023 -0.0056 0.0165 -0.0344 0.0806 0.0377
11 N :dyy -0.0006 0.0023 -0.0056 0.0165 -0.0344 -0.0806 0.0377
12 N :dzz -0.0009 0.0018 -0.0095 0.0298 -0.0135 -0.0000 0.0748
13 N :dxx 0.0017 -0.0018 -0.0208 0.0498 -0.0353 -0.3585 0.1453
14 N :dyy 0.0017 -0.0018 -0.0208 0.0498 -0.0353 0.3585 0.1453
15 N :dzz 0.0030 -0.0063 0.0299 -0.0067 -0.1666 -0.0000 -0.0441
16 N :dxx 0.0005 0.0044 -0.0454 0.3607 -1.0704 0.4522 0.7365
17 N :dyy 0.0005 0.0044 -0.0454 0.3607 -1.0704 -0.4522 0.7365
18 N :dzz 0.0010 0.0012 -0.1674 0.6650 -0.6141 0.0000 1.6902
19 N :fxxz -0.0002 0.0001 0.0058 -0.0096 -0.0114 -0.0004 -0.0211
20 N :fyyz -0.0002 0.0001 0.0058 -0.0096 -0.0114 0.0004 -0.0211
22 N :fxxz 0.0002 0.0004 0.0685 -0.1078 -0.1576 0.0062 -0.2379
23 N :fyyz 0.0002 0.0004 0.0685 -0.1078 -0.1576 -0.0062 -0.2379
24 N :fzzz -0.0000 0.0007 0.0867 -0.1459 -0.2265 0.0000 -0.3352
25 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 0.0329 0.0099
26 N :g500 -0.0003 0.0009 -0.0014 0.0084 -0.0249 0.0000 0.0198
27 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 0.0333 0.0309
28 N :g500 -0.0002 0.0005 -0.0007 0.0042 -0.0124 -0.0329 0.0099
29 N :g500 -0.0004 0.0010 -0.0034 0.0124 -0.0188 -0.0333 0.0309
30 N :g500 -0.0003 0.0006 -0.0043 0.0108 0.0008 -0.0000 0.0281
Orbital 8 9 10 11 12
1 N :s 0.1668 0.0380 0.0467 -0.0000 0.3963
2 N :s 1.0238 0.2199 0.0862 -0.0000 0.9294
3 N :s -2.1481 -1.2105 0.7035 -0.0000 -6.0550
4 N :s 0.5482 0.0001 -1.1017 0.0000 8.3559
5 N :s 12.0371 1.0371 -4.7772 -0.0000 8.4263
6 N :pz -0.3339 -0.2224 -0.4688 0.0000 -0.1501
7 N :pz -0.3674 -4.4383 0.5225 0.0000 0.1906
8 N :pz 1.2873 18.4344 -2.0590 -0.0000 -1.1475
9 N :pz -3.7292 -0.0865 2.4559 0.0000 -1.6506
10 N :dxx -0.0738 -0.0040 0.0114 0.1444 -0.1717
11 N :dyy -0.0738 -0.0040 0.0114 -0.1444 -0.1717
12 N :dzz -0.0140 -0.0422 -0.0607 -0.0000 -0.1523
13 N :dxx -0.0847 -0.1462 -0.1799 -1.0708 -0.3604
14 N :dyy -0.0847 -0.1462 -0.1799 1.0708 -0.3604
15 N :dzz -0.3524 -0.0144 0.6412 -0.0000 -0.6867
16 N :dxx -1.8902 -0.5884 0.6212 0.2842 -2.1515
17 N :dyy -1.8902 -0.5884 0.6212 -0.2842 -2.1515
18 N :dzz -0.4693 -2.2211 -1.0072 0.0000 -1.3651
19 N :fxxz -0.0139 -0.0950 0.0451 -0.0140 0.0086
20 N :fyyz -0.0139 -0.0950 0.0451 0.0140 0.0086
21 N :fzzz -0.0018 -0.0793 0.0177 0.0000 0.0165
22 N :fxxz -0.1601 -1.6978 0.4680 0.1631 0.1516
23 N :fyyz -0.1601 -1.6978 0.4680 -0.1631 0.1516
24 N :fzzz -0.2895 -1.9879 0.7955 0.0000 0.0287
25 N :g500 -0.0264 -0.0056 0.0132 0.0679 -0.0599
26 N :g500 -0.0529 -0.0112 0.0265 0.0000 -0.1199
27 N :g500 -0.0375 -0.0181 0.0024 0.0739 -0.1179
28 N :g500 -0.0264 -0.0056 0.0132 -0.0679 -0.0599
29 N :g500 -0.0375 -0.0181 0.0024 -0.0739 -0.1179
30 N :g500 0.0022 -0.0055 -0.0419 -0.0000 -0.0404
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :px 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
2 N :px 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
3 N :px -0.2668 -3.9641 4.0793 -10.5572 0.0000 6.3435 9.4292
4 N :px 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
5 N :dxz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
6 N :dxz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
7 N :dxz 0.0112 -0.0489 1.2568 0.8226 -0.0000 0.8749 -0.9281
8 N :fxxx 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
9 N :fxyy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
10 N :fxzz 0.0013 0.0227 -0.0174 0.0606 -0.0000 -0.0392 -0.0852
11 N :fxxx 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
12 N :fxyy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
13 N :fxzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
Orbital 8 9 10
1 N :px 0.1381 0.0000 1.0959
2 N :px 0.7235 -0.0000 -0.1947
3 N :px -2.8311 -0.0000 -1.2182
4 N :px -0.1686 -0.0000 -0.4022
5 N :dxz 0.0380 0.0000 0.6683
6 N :dxz -0.0259 0.0000 -2.2272
7 N :dxz 1.1535 0.0000 0.5134
9 N :fxyy -0.0038 -0.0252 0.0072
10 N :fxzz 0.0678 0.0000 -0.1981
11 N :fxxx 0.4313 0.0018 0.1056
12 N :fxyy 0.4313 -0.0053 0.1056
13 N :fxzz -0.5468 0.0000 -0.0070
14 N :g500 0.0184 -0.1455 0.0718
15 N :g500 0.0184 0.4365 0.0718
16 N :g500 -0.0030 -0.0000 0.4193
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :py 0.6770 -0.4072 -0.4049 0.6229 -0.0000 0.4126 0.6219
2 N :py 0.0539 0.9167 -0.9778 2.5978 0.0000 -1.4358 -2.2187
3 N :py -0.2668 -3.9641 4.0793 -10.5572 -0.0000 6.3435 9.4292
4 N :py 0.2576 1.9175 -1.1913 0.8856 0.0000 -1.0511 -0.6583
5 N :dyz 0.0001 -0.0102 0.1310 0.0711 -0.0000 0.1620 -0.1166
6 N :dyz 0.0100 0.0648 -0.5766 -0.3318 0.0000 -1.4799 1.1048
7 N :dyz 0.0112 -0.0489 1.2568 0.8226 0.0000 0.8749 -0.9281
8 N :fxxy 0.0019 0.0233 -0.0254 0.0582 -0.0459 -0.0546 -0.0678
9 N :fyyy 0.0019 0.0233 -0.0254 0.0582 0.0153 -0.0546 -0.0678
10 N :fyzz 0.0013 0.0227 -0.0174 0.0606 0.0000 -0.0392 -0.0852
11 N :fxxy 0.0293 0.4195 -0.4491 1.1592 0.4667 -0.8791 -1.3148
12 N :fyyy 0.0293 0.4195 -0.4491 1.1592 -0.1556 -0.8791 -1.3148
13 N :fyzz 0.0272 0.4262 -0.4837 1.1631 0.0000 -0.9939 -1.1090
14 N :g500 -0.0003 -0.0041 0.0461 0.0267 0.0043 0.0676 -0.0466
15 N :g500 -0.0003 -0.0041 0.0461 0.0267 -0.0014 0.0676 -0.0466
16 N :g500 -0.0003 -0.0061 0.0528 0.0265 -0.0000 0.0849 -0.0588
Orbital 8 9 10
1 N :py 0.1381 -0.0000 1.0959
2 N :py 0.7235 -0.0000 -0.1947
3 N :py -2.8311 0.0000 -1.2182
4 N :py -0.1686 -0.0000 -0.4022
5 N :dyz 0.0380 0.0000 0.6683
6 N :dyz -0.0259 -0.0000 -2.2272
7 N :dyz 1.1535 0.0000 0.5134
8 N :fxxy -0.0038 -0.0252 0.0072
10 N :fyzz 0.0678 -0.0000 -0.1981
11 N :fxxy 0.4313 -0.0053 0.1056
12 N :fyyy 0.4313 0.0018 0.1056
13 N :fyzz -0.5468 -0.0000 -0.0070
14 N :g500 0.0184 0.4365 0.0718
15 N :g500 0.0184 -0.1455 0.0718
16 N :g500 -0.0030 0.0000 0.4193
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 N :dxy 0.1612 0.2888 -0.1343 0.0000 0.2755 0.4767 1.8605
2 N :dxy -0.7169 -2.1417 1.0032 -0.0000 -1.1693 -1.5354 -5.6863
3 N :dxy 0.9044 0.5684 -0.5132 0.0000 0.1562 0.0451 0.6671
4 N :fxyz -0.0009 -0.0281 -0.0696 -0.0000 -0.1823 -0.8122 0.2136
5 N :fxyz 0.0123 0.3262 0.8119 0.0000 -0.0489 0.5157 -0.1418
6 N :g500 0.0658 0.1359 -0.0633 0.2043 0.0429 0.1752 0.5347
7 N :g500 0.0658 0.1359 -0.0633 -0.2043 0.0429 0.1752 0.5347
8 N :g500 0.0666 0.1479 -0.0472 0.0000 0.5860 -0.0002 0.5258
Orbital 8
1 N :dxy -3.0437
2 N :dxy 16.7715
3 N :dxy -1.1255
4 N :fxyz -0.0271
5 N :fxyz 0.0162
6 N :g500 -1.8287
7 N :g500 -1.8287
8 N :g500 -1.7856
Total CPU time used in SIRIUS : 0.61 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Thu Jan 23 20:06:27 2020
Host name : nazare023.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8007
Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.8001
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster MP2 energy : -109.2482346430387565
Iter. 1: Coupled cluster CC2 energy : -109.2452126964726489
Iter. 2: Coupled cluster CC2 energy : -109.2815517481966339
Iter. 3: Coupled cluster CC2 energy : -109.2938671614563191
Iter. 4: Coupled cluster CC2 energy : -109.2941738506039684
Iter. 5: Coupled cluster CC2 energy : -109.2942666829932676
Iter. 6: Coupled cluster CC2 energy : -109.2942755010800511
Iter. 7: Coupled cluster CC2 energy : -109.2942870352320313
Iter. 8: Coupled cluster CC2 energy : -109.2942900378479436
Iter. 9: Coupled cluster CC2 energy : -109.2942887054892793
Iter. 10: Coupled cluster CC2 energy : -109.2942889610977346
Iter. 11: Coupled cluster CC2 energy : -109.2942887803158101
Iter. 12: Coupled cluster CC2 energy : -109.2942887799055001
CC2 energy converged to within 0.10D-07 is -109.294288779906
Final 2-norm of the CC vector function: 1.95174167D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total MP2 energy: -109.2482346430
Total CC2 energy: -109.2942887799
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5402234730 14.7002284838
2 0.6176817718 16.8079760124
3 0.6343487945 17.2615087716
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.754065306878061
@@ 1 2 -108.676607008088013
@@ 1 3 -108.659939985357468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9883 %
Double Excitation Contribution : 8.0117 %
||T1||/||T2|| : 3.3885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.936953 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 2 1 2 | 57 30 | 16081 | 0.062762 |
| 7 5 3 1 | 1 2 1 2 | 73 30 | 17113 | 0.062762 |
| 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.066601 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117108 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191821
Printed all double excitations greater than 0.056610
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.8080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4742 %
Double Excitation Contribution : 15.5258 %
||T1||/||T2|| : 2.3326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.879598 |
| 5 5 | 2 1 | 86 | | 0.184349 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 2 2 | 29 29 | 14890 | 0.088918 |
| 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | 0.090877 |
| 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.111835 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.181928 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.111835 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.181928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.183820
Printed all double excitations greater than 0.078806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5017 %
Double Excitation Contribution : 11.4983 %
||T1||/||T2|| : 2.7743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.656264 |
| 3 3 | 1 1 | 70 | | 0.656264 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.170553 |
| 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.101678 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.170553 |
| 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.101678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.188151
Printed all double excitations greater than 0.067818
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 70
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5195430376 14.1374852087
2 0.5744678019 15.6320640742
3 0.6270999584 17.0642579050
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.774745742343200
@@ 1 2 -108.719820977988064
@@ 1 3 -108.667188821546290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9946 %
Double Excitation Contribution (+/-): 1.1080 % / 1.8974 %
||T1||/||T2|| : 5.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.942594 |
+-----------------------------------------------------------------------------+
| 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.036873 |
| 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.043845 |
| 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.043845 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057033 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.196972
Printed all double excitations greater than 0.034672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7557 %
Double Excitation Contribution (+/-): 1.5761 % / 2.6683 %
||T1||/||T2|| : 4.7498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.863033 |
| 5 5 | 2 1 | 86 | | 0.272259 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.053736 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.061043 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.069303 |
| 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.053736 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.061043 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.069303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.195710
Printed all double excitations greater than 0.041204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4035 %
Double Excitation Contribution (+/-): 2.3329 % / 1.2635 %
||T1||/||T2|| : 5.1774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.650742 |
| 3 3 | 1 1 | 70 | | 0.650742 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.128259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037929
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4509535584 12.2710705386
2 0.5720106670 15.5652020311
3 0.6277611882 17.0822508832
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.843335221502386
@@ 2 2 -108.722278112934603
@@ 2 3 -108.666527591740916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0650 %
Double Excitation Contribution : 20.9350 %
||T1||/||T2|| : 1.9434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.854089 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209459 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.154769 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | 15315 | 0.099179 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.115942 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.254155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.177837
Printed all double excitations greater than 0.091510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2701 %
Double Excitation Contribution : 4.7299 %
||T1||/||T2|| : 4.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.969797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.069984 |
| 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050479 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044247 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.073211 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.068907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1215 %
Double Excitation Contribution : 7.8785 %
||T1||/||T2|| : 3.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.906422 |
| 6 5 | 1 1 | 66 | | 0.272764 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.088474 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.077865 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.094625 |
| 5 1 2 5 | 15 7 1 1 | 47 95 | 21295 | 0.056921 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056137
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921096829 10.6698472340
2 0.5548673355 15.0987082520
3 0.6176604258 16.8073951590
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.902179096999959
@@ 2 2 -108.739421444398829
@@ 2 3 -108.676628354060256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3513 %
Double Excitation Contribution (+/-): 1.1740 % / 3.4747 %
||T1||/||T2|| : 4.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.959829 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.073916 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094587 |
| 5 5 2 1 | 11 23 1 1 | 43 23 | (-) 15315 | -0.046742 |
| 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.060296 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.075867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5261 %
Double Excitation Contribution (+/-): 0.4693 % / 1.0046 %
||T1||/||T2|| : 8.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.968508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024586 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.030309 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.030288 |
| 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.032297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5159 %
Double Excitation Contribution (+/-): 1.0491 % / 2.4350 %
||T1||/||T2|| : 5.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.937868 |
+-----------------------------------------------------------------------------+
| 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.039009 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.044179 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.044948 |
| 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.045234 |
| 5 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.038343 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.063721 |
| 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.050267 |
| 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.048328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4509535584 12.2710705386
2 0.5720106670 15.5652020311
3 0.6277611882 17.0822508832
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.843335221502386
@@ 3 2 -108.722278112934603
@@ 3 3 -108.666527591740987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.0650 %
Double Excitation Contribution : 20.9350 %
||T1||/||T2|| : 1.9434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.854089 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.254155 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.115942 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | 15315 | 0.099179 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.154769 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.177837
Printed all double excitations greater than 0.091510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2701 %
Double Excitation Contribution : 4.7299 %
||T1||/||T2|| : 4.4880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.969797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050479 |
| 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.069984 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044247 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.068907 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.073211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1215 %
Double Excitation Contribution : 7.8785 %
||T1||/||T2|| : 3.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.906422 |
| 7 5 | 1 1 | 66 | | 0.272764 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.077865 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.088474 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097506 |
| 5 1 3 5 | 7 7 1 1 | 47 95 | 21295 | 0.056921 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.094625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056137
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 39
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 66
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921096829 10.6698472340
2 0.5548673355 15.0987082520
3 0.6176604258 16.8073951590
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.902179096999959
@@ 3 2 -108.739421444398829
@@ 3 3 -108.676628354060313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3513 %
Double Excitation Contribution (+/-): 1.1740 % / 3.4747 %
||T1||/||T2|| : 4.5289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.959829 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.075867 |
| 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.060296 |
| 5 5 3 1 | 3 23 1 1 | 43 23 | (-) 15315 | -0.046742 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094587 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.073916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.195296
Printed all double excitations greater than 0.043122
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5261 %
Double Excitation Contribution (+/-): 0.4693 % / 1.0046 %
||T1||/||T2|| : 8.1761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.968508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024586 |
| 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.032297 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.030309 |
| 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.030288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5159 %
Double Excitation Contribution (+/-): 1.0491 % / 2.4350 %
||T1||/||T2|| : 5.2632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.937868 |
+-----------------------------------------------------------------------------+
| 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.039009 |
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.063721 |
| 7 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.038343 |
| 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.045234 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.044948 |
| 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.048328 |
| 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.050267 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.044179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.196485
Printed all double excitations greater than 0.037332
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6343487232 17.2615068314
2 0.6417187205 17.4620546576
3 0.8808206908 23.9683502373
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.659940056656069
@@ 4 2 -108.652570059430218
@@ 4 3 -108.413468089110168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3413 %
Double Excitation Contribution : 16.6587 %
||T1||/||T2|| : 2.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.636854 |
| 3 2 | 1 1 | 17 | | 0.636830 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.178364 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.152625 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.152631 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.178369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.182583
Printed all double excitations greater than 0.081630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7202 %
Double Excitation Contribution : 15.2798 %
||T1||/||T2|| : 2.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.642362 |
| 3 2 | 1 1 | 17 | | 0.642372 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.157734 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.157734 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.157731 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.157731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.184087
Printed all double excitations greater than 0.078179
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4515 %
Double Excitation Contribution : 81.5485 %
||T1||/||T2|| : 0.4757
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.181170 |
| 2 3 | 2 1 | 33 | | -0.238320 |
| 3 2 | 1 1 | 17 | | 0.181164 |
| 3 2 | 2 1 | 18 | | -0.238313 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.464977 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.432569 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.432588 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.464989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.085910
Printed all double excitations greater than 0.180608
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6345047736 17.2657531775
2 0.6411893258 17.4476490954
3 0.8809338565 23.9714296325
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.659784006305102
@@ 4 2 -108.653099454116997
@@ 4 3 -108.413354923415568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.2658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9193 %
Double Excitation Contribution (+/-): 0.4839 % / 3.5968 %
||T1||/||T2|| : 4.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.683307 |
| 3 2 | 1 1 | 17 | | 0.683330 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.081521 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.067734 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.067731 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.081518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040401
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1213 %
Double Excitation Contribution (+/-): 0.5003 % / 4.3784 %
||T1||/||T2|| : 4.4156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.680648 |
| 3 2 | 1 1 | 17 | | -0.680640 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.097525 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.069331 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.069331 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.097526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.0044 %
Double Excitation Contribution (+/-): 0.2104 % / 54.7852 %
||T1||/||T2|| : 0.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.261342 |
| 2 3 | 2 1 | 33 | | -0.384851 |
| 3 2 | 1 1 | 17 | | 0.261338 |
| 3 2 | 2 1 | 18 | | -0.384843 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.391147 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.344315 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.344320 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.391154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.134171
Printed all double excitations greater than 0.148318
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2721283457 7.4049889682
2 0.3523179557 9.5870592555
3 0.5007498870 13.6260975673
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.022160434245649
@@ 5 2 -108.941970824247903
@@ 5 3 -108.793538892938898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7858 %
Double Excitation Contribution : 3.2142 %
||T1||/||T2|| : 5.4874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.690530 |
| 7 3 | 1 1 | 73 | | 0.690530 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.045627 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.045627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8276 %
Double Excitation Contribution : 4.1724 %
||T1||/||T2|| : 4.7924
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 | | 0.582470 |
| 5 1 | 2 2 | 30 | | 0.260290 |
| 6 2 | 1 1 | 57 | | -0.518602 |
| 7 3 | 1 1 | 73 | | -0.518602 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.043382 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.061768 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.061768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2171 %
Double Excitation Contribution : 6.7829 %
||T1||/||T2|| : 3.7072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 1 | 1 | | 0.197180 |
| 5 1 | 1 2 | 29 | | 0.833673 |
| 6 2 | 1 1 | 57 | | 0.269137 |
| 7 3 | 1 1 | 73 | | 0.269137 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.069664 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076248 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105931 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052088
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 73
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1551200857 4.2210322507
2 0.2012692052 5.4768136721
3 0.3673582850 9.9963274366
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.139168694203008
@@ 5 2 -109.093019574714290
@@ 5 3 -108.926930494879301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2823 %
Double Excitation Contribution (+/-): 0.2505 % / 0.4672 %
||T1||/||T2|| : 11.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690673 |
| 7 3 | 1 1 | 73 | | 0.690673 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004208 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003415 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004208 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003415 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006744 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006511 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004711 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007033 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005530 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005470 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.006744 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.006511 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.004711 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007033 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005530 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005470 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.015644 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007406 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008834 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013381 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007247 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007998 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003942 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012834 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.013381 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011456 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007247 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008840 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007998 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003605 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007924 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005807 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003933 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003929 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015644 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007406 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008834 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003942 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003593 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003593 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005806 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009066 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004348 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003515 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005961 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009066 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005961 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008324 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006188 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007469 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004734 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006414 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005853 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005219 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009209 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006021 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003768 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009209 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006021 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006949 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003762 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003893 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005806 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009066 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005961 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009066 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004348 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003515 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005961 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009209 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006021 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.006188 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.007469 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.004734 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006414 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.005853 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005219 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006949 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003768 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003762 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003893 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009209 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006021 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008324 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012834 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011456 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008840 |
| 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003605 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007924 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005807 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003933 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.003389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.1897 % / 0.5717 %
||T1||/||T2|| : 11.4166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.695457 |
| 7 3 | 1 1 | 73 | | -0.695457 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003917 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003917 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.006915 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.006863 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.004839 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007438 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005700 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005726 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.006915 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.006863 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | -0.004839 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007438 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005700 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005726 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.016218 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007780 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008983 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.014488 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013406 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009740 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004267 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009461 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006799 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003698 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003748 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004604 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004794 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.012951 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.014488 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008397 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013406 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008037 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009740 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004267 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009461 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006799 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003698 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004604 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004794 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.016218 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007780 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008983 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003748 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005549 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008919 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004578 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003645 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005926 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009247 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.006221 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.007894 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.004738 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006263 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006159 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005087 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003623 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008910 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.005925 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005549 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008919 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004578 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003645 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005926 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | -0.006221 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.007894 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | 0.004738 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006263 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006159 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005087 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003623 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008910 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.005925 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009247 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004990 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004270 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.003561 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004111 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004965 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004385 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004990 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004270 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.012951 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.003561 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008397 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.008037 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004111 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004965 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.003490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4594 %
Double Excitation Contribution (+/-): 0.5097 % / 1.0309 %
||T1||/||T2|| : 7.9944
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 | | 0.911786 |
| 5 1 | 2 2 | 30 | | 0.357125 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043452 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043452 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035449 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361760856 6.4266782074
2 0.4438600966 12.0780476240
3 0.6471830396 17.6107463451
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.058112694273007
@@ 6 2 -108.850428683307641
@@ 6 3 -108.647105740293270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6215 %
Double Excitation Contribution : 6.3785 %
||T1||/||T2|| : 3.8312
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 | | 0.955386 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.127539 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.106216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0915 %
Double Excitation Contribution : 2.9085 %
||T1||/||T2|| : 5.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.926544 |
| 5 2 | 2 1 | 34 | | 0.304207 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9678 %
Double Excitation Contribution : 7.0322 %
||T1||/||T2|| : 3.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | -0.268235 |
| 5 2 | 2 1 | 34 | | 0.918995 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 26 5 1 2 | 114 20 | 2299 | 0.056319 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.117129 |
| 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.062759 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.105206 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192840
Printed all double excitations greater than 0.053037
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020708277 5.4986269294
2 0.4006220230 10.9014797911
3 0.6403831454 17.4257118121
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.092217952234137
@@ 6 2 -108.893666756895840
@@ 6 3 -108.653905634466284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2349 %
Double Excitation Contribution (+/-): 0.5506 % / 1.2145 %
||T1||/||T2|| : 7.4603
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 | | 0.976221 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040840 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051979 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1931 %
Double Excitation Contribution (+/-): 0.1937 % / 0.6132 %
||T1||/||T2|| : 11.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.917952 |
| 5 2 | 2 1 | 34 | | 0.341193 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 |
| 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 |
| 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007633 |
| 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.004559 |
| 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005491 |
| 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.004036 |
| 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 |
| 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.004850 |
| 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.009536 |
| 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.006224 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 |
| 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 |
| 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007633 |
| 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.004036 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 |
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 |
| 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 |
| 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | 0.004877 |
| 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009693 |
| 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | -0.007081 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 |
| 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003852 |
| 1 2 5 1 | 10 8 1 2 | 98 23 | (-) 2628 | 0.003769 |
| 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004464 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016400 |
| 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.003991 |
| 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | 0.004031 |
| 5 1 1 2 | 21 11 2 1 | 49 41 | (-) 4649 | -0.003669 |
| 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004690 |
| 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | 0.007325 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.006500 |
| 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.008263 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.013995 |
| 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.014267 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009768 |
| 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.012006 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004379 |
| 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.003882 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.010144 |
| 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006148 |
| 6 1 2 2 | 6 14 1 1 | 62 44 | (-) 5007 | -0.003657 |
| 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.007015 |
| 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.014049 |
| 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008173 |
| 7 1 3 2 | 8 22 1 1 | 80 52 | (+) 5945 | -0.003769 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004685 |
| 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.005206 |
| 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004556 |
| 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.010104 |
| 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004249 |
| 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | 0.004014 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.003745 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.003644 |
| 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003609 |
| 5 4 1 3 | 6 6 2 1 | 34 63 | (-) 7164 | 0.003700 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.011738 |
| 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.003790 |
| 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.004027 |
| 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003982 |
| 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004706 |
| 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005097 |
| 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.004649 |
| 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004291 |
| 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.006367 |
| 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003993 |
| 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009147 |
| 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005278 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003648 |
| 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003659 |
| 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004973 |
| 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003962 |
| 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.004026 |
| 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004269 |
| 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010429 |
| 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.004325 |
| 5 1 2 1 | 15 17 1 2 | 47 44 | (+) 12931 | 0.004889 |
| 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.008243 |
| 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.007132 |
| 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004474 |
| 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004219 |
| 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005252 |
| 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.006177 |
| 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.003999 |
| 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005087 |
| 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003649 |
| 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.005530 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.003927 |
| 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005281 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.004038 |
| 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.008109 |
| 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.007485 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005199 |
| 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.005150 |
| 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | 0.006948 |
| 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007319 |
| 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.003974 |
| 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.003966 |
| 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.005490 |
| 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004973 |
| 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.004050 |
| 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004706 |
| 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004468 |
| 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004422 |
| 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007658 |
| 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004343 |
| 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | 0.007230 |
| 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005104 |
| 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010032 |
| 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | 0.004334 |
| 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | 0.004114 |
| 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006472 |
| 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004588 |
| 7 4 2 2 | 15 2 1 1 | 31 32 | (-) 24860 | -0.003717 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005819 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003776 |
| 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.003593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5751 %
Double Excitation Contribution (+/-): 0.7363 % / 1.6886 %
||T1||/||T2|| : 6.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | -0.332726 |
| 5 2 | 2 1 | 34 | | 0.892976 |
+-----------------------------------------------------------------------------+
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.046204 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.046543 |
| 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.052423 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.031737 |
| 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | 0.031340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031144
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2361760856 6.4266782074
2 0.4438600966 12.0780476240
3 0.6471830396 17.6107463451
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.058112694273007
@@ 7 2 -108.850428683307655
@@ 7 3 -108.647105740293284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6215 %
Double Excitation Contribution : 6.3785 %
||T1||/||T2|| : 3.8312
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 | | 0.955386 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.073092 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059536 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.106216 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.127539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.193516
Printed all double excitations greater than 0.050511
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0915 %
Double Excitation Contribution : 2.9085 %
||T1||/||T2|| : 5.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.926544 |
| 5 3 | 2 1 | 42 | | 0.304207 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9678 %
Double Excitation Contribution : 7.0322 %
||T1||/||T2|| : 3.6360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | -0.268235 |
| 5 3 | 2 1 | 42 | | 0.918995 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 7 6 1 2 | 7 21 | 2307 | 0.056319 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.117129 |
| 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.062759 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.105206 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.063871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.192840
Printed all double excitations greater than 0.053037
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 41
Start vector guessed from diagonal
... selected element no. 42
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2020708277 5.4986269294
2 0.4006220230 10.9014797911
3 0.6403831454 17.4257118121
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.092217952234137
@@ 7 2 -108.893666756895854
@@ 7 3 -108.653905634466298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2349 %
Double Excitation Contribution (+/-): 0.5506 % / 1.2145 %
||T1||/||T2|| : 7.4603
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 | | 0.976221 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.027854 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040842 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051979 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198227
Printed all double excitations greater than 0.026571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1931 %
Double Excitation Contribution (+/-): 0.1937 % / 0.6132 %
||T1||/||T2|| : 11.0873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.917952 |
| 5 3 | 2 1 | 42 | | 0.341193 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.007187 |
| 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004030 |
| 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007633 |
| 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.004036 |
| 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007633 |
| 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.004559 |
| 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005491 |
| 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.004036 |
| 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.005238 |
| 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.004850 |
| 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.009536 |
| 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.006224 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.005212 |
| 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.011008 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004830 |
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.014526 |
| 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.004112 |
| 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | 0.004877 |
| 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009693 |
| 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | -0.007081 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.006251 |
| 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003852 |
| 1 3 5 1 | 18 8 1 2 | 106 23 | (-) 2636 | 0.003769 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005819 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.010144 |
| 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.007015 |
| 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.014049 |
| 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.010104 |
| 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004249 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016400 |
| 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.003991 |
| 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | 0.004031 |
| 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | 0.004014 |
| 5 1 1 3 | 14 25 2 1 | 42 63 | (-) 7172 | 0.003700 |
| 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.005206 |
| 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004556 |
| 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004464 |
| 7 1 3 3 | 16 14 1 1 | 88 52 | (-) 5953 | -0.003669 |
| 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | 0.007325 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.003745 |
| 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.008263 |
| 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.014267 |
| 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.012006 |
| 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.003882 |
| 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006148 |
| 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003609 |
| 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004690 |
| 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008173 |
| 1 1 5 3 | 5 17 1 1 | 93 55 | (-) 6303 | -0.003657 |
| 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.004050 |
| 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004468 |
| 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004706 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.011738 |
| 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.003790 |
| 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.004027 |
| 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004973 |
| 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010429 |
| 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.004325 |
| 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004269 |
| 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003982 |
| 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004706 |
| 7 2 1 2 | 14 1 2 1 | 30 55 | (+) 18309 | 0.004889 |
| 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.008243 |
| 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005097 |
| 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.004649 |
| 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004291 |
| 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004474 |
| 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004219 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004343 |
| 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005252 |
| 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.006367 |
| 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003993 |
| 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.006177 |
| 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005278 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003648 |
| 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003659 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004422 |
| 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005087 |
| 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004973 |
| 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003962 |
| 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.004026 |
| 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003649 |
| 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.007132 |
| 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.005530 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.003927 |
| 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005281 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.004038 |
| 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.008109 |
| 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.007485 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005199 |
| 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.005150 |
| 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | 0.006948 |
| 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.003999 |
| 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007319 |
| 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.003974 |
| 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.003966 |
| 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.005490 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007658 |
| 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009147 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003776 |
| 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004379 |
| 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010032 |
| 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | 0.004334 |
| 7 1 2 2 | 1 19 1 1 | 17 49 | (+) 25798 | 0.003769 |
| 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004685 |
| 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | 0.004114 |
| 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | 0.007230 |
| 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005104 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.003644 |
| 6 1 3 2 | 7 25 1 1 | 39 55 | (-) 26156 | -0.003717 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003609 |
| 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004588 |
| 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.006500 |
| 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.013995 |
| 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009768 |
| 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199191
Printed all double excitations greater than 0.003593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5751 %
Double Excitation Contribution (+/-): 0.7363 % / 1.6886 %
||T1||/||T2|| : 6.3434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | -0.332726 |
| 5 3 | 2 1 | 42 | | 0.892976 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.046204 |
| 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.052423 |
| 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | 0.031340 |
| 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.046543 |
| 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.031737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.031144
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2427066583 6.6043841289
2 0.2721284587 7.4049920442
3 0.7505365706 20.4231389853
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.051582121621109
@@ 8 2 -109.022160321204851
@@ 8 3 -108.543752209338422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3190 %
Double Excitation Contribution : 2.6810 %
||T1||/||T2|| : 6.0249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.691056 |
| 7 2 | 1 1 | 17 | | -0.691051 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.033287 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.033288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.197301
Printed all double excitations greater than 0.032748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7858 %
Double Excitation Contribution : 3.2142 %
||T1||/||T2|| : 5.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690529 |
| 7 2 | 1 1 | 17 | | 0.690531 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.045627 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.045627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0929 %
Double Excitation Contribution : 6.9071 %
||T1||/||T2|| : 3.6712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.674166 |
| 7 2 | 2 1 | 18 | | 0.674162 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.075128 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.086874 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.075120 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.086882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192969
Printed all double excitations greater than 0.052563
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012678795 5.4767775971
2 0.2399055388 6.5281617914
3 0.7475752906 20.3425584576
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.093020900445126
@@ 8 2 -109.054383241068578
@@ 8 3 -108.546713489336199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.1897 % / 0.5717 %
||T1||/||T2|| : 11.4164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.695466 |
| 7 2 | 1 1 | 17 | | 0.695450 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003917 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003917 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.006916 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.006863 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.004840 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.006915 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.006863 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.004840 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007438 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005700 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005726 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007438 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005700 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005726 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014026 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009860 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008705 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005577 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004307 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.016678 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011326 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.010019 |
| 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003931 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004317 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014028 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009860 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008706 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005577 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004307 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004317 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012950 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.016676 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008397 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011326 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.008038 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.010018 |
| 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003930 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005549 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008920 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005926 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004578 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003645 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009247 |
| 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.006223 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.007894 |
| 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.004738 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003622 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.006264 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.006158 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005087 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004964 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008911 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.005925 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005548 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004578 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003645 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008920 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005926 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008911 |
| 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.006221 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.007894 |
| 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.004738 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.006264 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.006158 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005087 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003622 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004965 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.005925 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009248 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004990 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004269 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005282 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004111 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004385 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.003748 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003745 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004990 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004270 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.008038 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004111 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003745 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004385 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012951 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008397 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005282 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.003748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.003490
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0063 %
Double Excitation Contribution (+/-): 0.2272 % / 0.7665 %
||T1||/||T2|| : 9.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.696865 |
| 7 2 | 1 1 | 17 | | 0.696869 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.022649 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.022649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0536 %
Double Excitation Contribution (+/-): 0.4428 % / 1.5036 %
||T1||/||T2|| : 7.0977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.688709 |
| 7 2 | 2 1 | 18 | | 0.688764 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.033231 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.039047 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.033223 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.039056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027903
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.2942887799055001
Iter. 1: Coupled cluster CCSD energy : -109.0102997187250224
Iter. 2: Coupled cluster CCSD energy : -109.1245799258145723
Iter. 3: Coupled cluster CCSD energy : -109.1303253061968093
Iter. 4: Coupled cluster CCSD energy : -109.1376791093176166
Iter. 5: Coupled cluster CCSD energy : -109.1404401224648524
Iter. 6: Coupled cluster CCSD energy : -109.1412406396661936
Iter. 7: Coupled cluster CCSD energy : -109.1414810567157474
Iter. 8: Coupled cluster CCSD energy : -109.1415723271744866
Iter. 9: Coupled cluster CCSD energy : -109.1415769888549931
Iter. 10: Coupled cluster CCSD energy : -109.1415737112095456
Iter. 11: Coupled cluster CCSD energy : -109.1415769334611525
Iter. 12: Coupled cluster CCSD energy : -109.1415752522801910
Iter. 13: Coupled cluster CCSD energy : -109.1415757577534293
Iter. 14: Coupled cluster CCSD energy : -109.1415757458746754
Iter. 15: Coupled cluster CCSD energy : -109.1415758339853710
Iter. 16: Coupled cluster CCSD energy : -109.1415758948576382
Iter. 17: Coupled cluster CCSD energy : -109.1415759158739149
Iter. 18: Coupled cluster CCSD energy : -109.1415759040668263
Iter. 19: Coupled cluster CCSD energy : -109.1415759115475907
CCSD energy converged to within 0.10D-07 is -109.141575911548
Final 2-norm of the CC vector function: 2.10812785D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.2942887799
Total CCSD energy: -109.1415759115
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880912938 7.8393628832
2 0.4199228633 11.4266823726
3 0.4273266174 11.6281487703
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.853484617746474
@@ 1 2 -108.721653048219807
@@ 1 3 -108.714249294107972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2696 %
Double Excitation Contribution : 98.7304 %
||T1||/||T2|| : 0.1134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.066824 |
| 2 2 | 2 1 | 56 | | -0.026742 |
| 3 3 | 1 1 | 70 | | -0.066824 |
| 3 3 | 2 1 | 71 | | -0.026742 |
| 5 5 | 1 1 | 85 | | -0.028513 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.390975 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.390975 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.745269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.022535
Printed all double excitations greater than 0.198726
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5604 %
Double Excitation Contribution : 88.4396 %
||T1||/||T2|| : 0.3615
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.221178 |
| 2 2 | 2 1 | 56 | | 0.072316 |
| 3 3 | 1 1 | 70 | | -0.221178 |
| 3 3 | 2 1 | 71 | | -0.072316 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.586655 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.586655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8925
Printed all single excitations greater than 0.068001
Printed all double excitations greater than 0.188085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0503 %
Double Excitation Contribution : 99.9497 %
||T1||/||T2|| : 0.0224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.010240 |
| 2 2 | 2 1 | 56 | | 0.004858 |
| 2 2 | 5 1 | 59 | | -0.009331 |
| 3 3 | 1 1 | 70 | | -0.010240 |
| 3 3 | 2 1 | 71 | | -0.004858 |
| 3 3 | 5 1 | 74 | | 0.009331 |
+-----------------------------------------------------------------------------+
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.675072 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.675072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.004484
Printed all double excitations greater than 0.199950
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 5.24264744D-01 1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 5.24264744D-01-1.73512423D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.52426474
2 0.52426474
3 0.57466415
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00173512
2 -0.00173512
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4761938772 12.9578945503
2 0.5163409054 14.0503507590
3 0.5248728396 14.2825165008
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.665382034368932
@@ 1 2 -108.625235006190550
@@ 1 3 -108.616703071908205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.2961 %
Double Excitation Contribution (+/-): 68.1689 % / 17.5350 %
||T1||/||T2|| : 0.4084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | -0.188565 |
| 3 3 | 1 1 | 70 | | -0.188565 |
| 5 5 | 1 1 | 85 | | 0.218570 |
| 5 5 | 2 1 | 86 | | 0.088333 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.195214 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.246250 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.195214 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.246250 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.756673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.075620
Printed all double excitations greater than 0.185153
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.0972 %
Double Excitation Contribution (+/-): 0.9841 % / 66.9187 %
||T1||/||T2|| : 0.6875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.253815 |
| 5 5 | 1 1 | 85 | | 0.465214 |
| 5 5 | 2 1 | 86 | | 0.153650 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.517474 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.217884 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.517474 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.217884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.113309
Printed all double excitations greater than 0.164806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1457 %
Double Excitation Contribution (+/-): 0.4107 % / 1.4436 %
||T1||/||T2|| : 7.2753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.946096 |
+-----------------------------------------------------------------------------+
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.032688 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.035188 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.035188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027234
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3750296021 10.2050745937
2 0.4771838271 12.9848324577
3 0.5035155422 13.7013548735
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.766546309415318
@@ 2 2 -108.664392084457802
@@ 2 3 -108.638060369385258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5690 %
Double Excitation Contribution : 71.4310 %
||T1||/||T2|| : 0.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.513332 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.184198 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.633102 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.468697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.106900
Printed all double excitations greater than 0.169034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2571 %
Double Excitation Contribution : 76.7429 %
||T1||/||T2|| : 0.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.120874 |
| 6 5 | 1 1 | 66 | | 0.456288 |
+-----------------------------------------------------------------------------+
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.688376 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.412893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.096451
Printed all double excitations greater than 0.175206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1243 %
Double Excitation Contribution : 52.8757 %
||T1||/||T2|| : 0.9440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.672130 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.246737 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.188094 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.368850 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.375533 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.147207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.137294
Printed all double excitations greater than 0.145431
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37481477
2 0.37481477
3 0.46498393
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00285431
2 -0.00285431
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3564581916 9.6997208076
2 0.3692252137 10.0471291509
3 0.4260331872 11.5929527443
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.785117719903056
@@ 2 2 -108.772350697813692
@@ 2 3 -108.715542724302608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1640 %
Double Excitation Contribution (+/-): 7.0408 % / 87.7952 %
||T1||/||T2|| : 0.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.145552 |
| 2 1 | 2 2 | 17 | | -0.056413 |
| 6 5 | 1 1 | 66 | | -0.149461 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.253431 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.593687 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.668017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.045449
Printed all double excitations greater than 0.194768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5012 %
Double Excitation Contribution (+/-): 2.7795 % / 10.7193 %
||T1||/||T2|| : 2.5314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.912344 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.158842 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.210636 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.208151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.186012
Printed all double excitations greater than 0.073481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4466 %
Double Excitation Contribution (+/-): 25.2470 % / 26.3064 %
||T1||/||T2|| : 0.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.678458 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.489220 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.382470 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.280189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.139207
Printed all double excitations greater than 0.143601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3750296021 10.2050745937
2 0.4771838271 12.9848324577
3 0.5035155422 13.7013548735
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.766546309415332
@@ 3 2 -108.664392084457802
@@ 3 3 -108.638060369385258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.5690 %
Double Excitation Contribution : 71.4310 %
||T1||/||T2|| : 0.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.513332 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.633102 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.184198 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.468697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.106900
Printed all double excitations greater than 0.169034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.2571 %
Double Excitation Contribution : 76.7429 %
||T1||/||T2|| : 0.5505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.120874 |
| 7 5 | 1 1 | 66 | | 0.456288 |
+-----------------------------------------------------------------------------+
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.412893 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.688376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.096451
Printed all double excitations greater than 0.175206
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.1243 %
Double Excitation Contribution : 52.8757 %
||T1||/||T2|| : 0.9440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.672130 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.368850 |
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.188094 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.246737 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.147207 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.375533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.137294
Printed all double excitations greater than 0.145431
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
1 3.74814770D-01 2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
2 3.74814770D-01-2.85430910D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.37481477
2 0.37481477
3 0.46498393
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
1 0.00285431
2 -0.00285431
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3564581916 9.6997208076
2 0.3692252137 10.0471291509
3 0.4260331872 11.5929527443
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.785117719903056
@@ 3 2 -108.772350697813692
@@ 3 3 -108.715542724302622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1640 %
Double Excitation Contribution (+/-): 7.0408 % / 87.7952 %
||T1||/||T2|| : 0.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.145552 |
| 3 1 | 2 2 | 17 | | -0.056413 |
| 7 5 | 1 1 | 66 | | -0.149461 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.593687 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.253431 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.668017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.045449
Printed all double excitations greater than 0.194768
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5012 %
Double Excitation Contribution (+/-): 2.7795 % / 10.7193 %
||T1||/||T2|| : 2.5314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.912344 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.208151 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.210636 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.158842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.186012
Printed all double excitations greater than 0.073481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.4466 %
Double Excitation Contribution (+/-): 25.2470 % / 26.3064 %
||T1||/||T2|| : 0.9694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.678458 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.382470 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.489220 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.280189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.139207
Printed all double excitations greater than 0.143601
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3491433543 9.5006739589
2 0.4199226795 11.4266773700
3 0.4273264071 11.6281430471
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.792432557221218
@@ 4 2 -108.721653232061399
@@ 4 3 -108.714249504431223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0300 %
Double Excitation Contribution : 99.9700 %
||T1||/||T2|| : 0.0173
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 | 36 | | -0.011704 |
| 2 3 | 11 1 | 42 | | 0.003556 |
| 3 2 | 5 1 | 21 | | 0.011705 |
| 3 2 | 11 1 | 27 | | -0.003556 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.490149 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.490151 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.490149 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.490151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.003467
Printed all double excitations greater than 0.199970
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6448 %
Double Excitation Contribution : 93.3552 %
||T1||/||T2|| : 0.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.167685 |
| 2 3 | 2 1 | 33 | | -0.054826 |
| 3 2 | 1 1 | 17 | | -0.167685 |
| 3 2 | 2 1 | 18 | | -0.054826 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.517941 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.371600 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.371601 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.517940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.051555
Printed all double excitations greater than 0.193241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0259 %
Double Excitation Contribution : 99.9741 %
||T1||/||T2|| : 0.0161
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.007351 |
| 2 3 | 2 1 | 33 | | 0.003485 |
| 2 3 | 5 1 | 36 | | 0.006699 |
| 3 2 | 1 1 | 17 | | 0.007351 |
| 3 2 | 2 1 | 18 | | 0.003485 |
| 3 2 | 5 1 | 21 | | 0.006699 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.411779 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.557545 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.557546 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.411779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.003219
Printed all double excitations greater than 0.199974
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2870486584 7.8109913308
2 0.3467558417 9.4357064364
3 0.4430633088 12.0563659259
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.854527253141910
@@ 4 2 -108.794820069815614
@@ 4 3 -108.698512602719376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2963 %
Double Excitation Contribution (+/-): 0.0742 % / 99.6295 %
||T1||/||T2|| : 0.0545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.033292 |
| 2 3 | 5 1 | 36 | | 0.011406 |
| 3 2 | 1 1 | 17 | | -0.033292 |
| 3 2 | 5 1 | 21 | | 0.011406 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488539 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.482811 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.482811 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.010886
Printed all double excitations greater than 0.199704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1860 %
Double Excitation Contribution (+/-): 0.1713 % / 98.6427 %
||T1||/||T2|| : 0.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.071510 |
| 3 2 | 1 1 | 17 | | -0.071510 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.495086 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.473721 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.473721 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.495086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.021781
Printed all double excitations greater than 0.198810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8145 %
Double Excitation Contribution (+/-): 7.5625 % / 76.6229 %
||T1||/||T2|| : 0.4334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.259309 |
| 2 3 | 2 1 | 33 | | 0.085531 |
| 3 2 | 1 1 | 17 | | -0.259309 |
| 3 2 | 2 1 | 18 | | -0.085531 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.251582 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.382158 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.405226 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.405226 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.382158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9126
Printed all single excitations greater than 0.079535
Printed all double excitations greater than 0.183505
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1890347527 5.1438972836
2 0.3049998080 8.2994669584
3 0.5398447003 14.6899215542
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -108.952541158889531
@@ 5 2 -108.836576103585941
@@ 5 3 -108.601731211223722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0019 %
Double Excitation Contribution : 4.9981 %
||T1||/||T2|| : 4.3598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.682664 |
| 7 3 | 1 1 | 73 | | 0.682664 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.071096 |
| 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.050536 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.071096 |
| 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.050536 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059263 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3172 %
Double Excitation Contribution : 4.6828 %
||T1||/||T2|| : 4.5116
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 | | 0.610434 |
| 5 1 | 2 2 | 30 | | 0.300013 |
| 6 2 | 1 1 | 57 | | -0.487322 |
| 7 3 | 1 1 | 73 | | -0.487322 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.044005 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.043521 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.043521 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046907 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.046907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.195261
Printed all double excitations greater than 0.043280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8558 %
Double Excitation Contribution : 6.1442 %
||T1||/||T2|| : 3.9084
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 | | 0.734363 |
| 5 1 | 2 2 | 30 | | -0.339738 |
| 6 2 | 1 1 | 57 | | 0.306904 |
| 7 3 | 1 1 | 73 | | 0.306904 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.051932 |
| 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.051990 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.061952 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.069935 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.069935 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.058907 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.058907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.193758
Printed all double excitations greater than 0.049575
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0455365410 1.2391123140
2 0.1128692168 3.0713276230
3 0.3174745079 8.6389208102
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.096039370501984
@@ 5 2 -109.028706694779430
@@ 5 3 -108.824101403688829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4100 %
Double Excitation Contribution (+/-): 0.1705 % / 0.4195 %
||T1||/||T2|| : 12.9803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.690598 |
| 7 3 | 1 1 | 73 | | 0.690598 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004353 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003649 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004353 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003649 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005124 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005664 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003424 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005917 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004911 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004668 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005124 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005664 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003424 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005917 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004911 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004668 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006810 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003231 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004708 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003555 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004513 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003126 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003126 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008107 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004708 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008391 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005754 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006673 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004726 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003512 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003401 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.006810 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003231 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003555 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004513 |
| 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003184 |
| 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003184 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006924 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003599 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004082 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003508 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004082 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003779 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010409 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005213 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003971 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006496 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010409 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006496 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003369 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003724 |
| 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003112 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003649 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003088 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012410 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003373 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003939 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005942 |
| 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003295 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004558 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004800 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004046 |
| 8 1 3 2 | 5 12 1 1 | 65 42 | (-) 16348 | -0.003102 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010602 |
| 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003128 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006437 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003362 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010602 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006437 |
| 6 4 1 3 | 9 5 2 1 | 25 62 | (-) 17968 | 0.003102 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006675 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003610 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003494 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003769 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003239 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006924 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003599 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010409 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003649 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003088 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004082 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003508 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003779 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006496 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010409 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005213 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003971 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006496 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003724 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003369 |
| 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003112 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004082 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010602 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006437 |
| 3 4 5 2 | 13 4 1 1 | 81 34 | (-) 22423 | 0.003102 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003939 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005942 |
| 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003295 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004558 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004800 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004046 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006675 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003362 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003610 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003494 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010602 |
| 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003128 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006437 |
| 5 1 3 3 | 9 12 1 1 | 49 50 | (-) 23719 | 0.003102 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012410 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003373 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003769 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003239 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008107 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008391 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005754 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006673 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004726 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003512 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.003072
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2870 %
Double Excitation Contribution (+/-): 0.0915 % / 0.6215 %
||T1||/||T2|| : 11.8004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.695238 |
| 7 3 | 1 1 | 73 | | -0.695238 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.018298 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.018298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.016888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8840 %
Double Excitation Contribution (+/-): 0.1874 % / 0.9286 %
||T1||/||T2|| : 9.4129
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 | | 0.891278 |
| 5 1 | 2 2 | 30 | | 0.403376 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.030583 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.030583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198881
Printed all double excitations greater than 0.021129
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1909678692 5.1965000596
2 0.3652061197 9.9377640398
3 0.5921756038 16.1139178741
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.950608042381830
@@ 6 2 -108.776369791816961
@@ 6 3 -108.549400307771833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5566 %
Double Excitation Contribution : 5.4434 %
||T1||/||T2|| : 4.1679
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 | | 0.961695 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.116191 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067263 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.046997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9139 %
Double Excitation Contribution : 4.0861 %
||T1||/||T2|| : 4.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.904999 |
| 5 2 | 2 1 | 34 | | 0.343389 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.8226 %
Double Excitation Contribution : 38.1774 %
||T1||/||T2|| : 1.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 34 | | 0.454841 |
| 6 1 | 1 1 | 1 | | -0.608928 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.427189 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.153940 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.131228 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.277997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.157255
Printed all double excitations greater than 0.123576
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1476924528 4.0189160784
2 0.3185726600 8.6688030509
3 0.5995454634 16.3144619562
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -108.993883458733848
@@ 6 2 -108.823003251515701
@@ 6 3 -108.542030448136956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.1716 % / 1.0393 %
||T1||/||T2|| : 9.0323
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 | | 0.978924 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027807 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040048 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0582 %
Double Excitation Contribution (+/-): 0.1249 % / 0.8169 %
||T1||/||T2|| : 10.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.903813 |
| 5 2 | 2 1 | 34 | | 0.374987 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.021811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6669 %
Double Excitation Contribution (+/-): 0.3732 % / 5.9599 %
||T1||/||T2|| : 3.8458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | -0.344725 |
| 5 2 | 2 1 | 34 | | 0.751483 |
| 6 1 | 1 1 | 1 | | -0.480609 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.082825 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.068745 |
| 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.053077 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.154864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193563
Printed all double excitations greater than 0.050331
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1909678692 5.1965000596
2 0.3652061197 9.9377640398
3 0.5921756038 16.1139178741
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.950608042381830
@@ 7 2 -108.776369791816961
@@ 7 3 -108.549400307771833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5566 %
Double Excitation Contribution : 5.4434 %
||T1||/||T2|| : 4.1679
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 | | 0.961695 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.057004 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067263 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.116191 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.046997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194480
Printed all double excitations greater than 0.046662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9139 %
Double Excitation Contribution : 4.0861 %
||T1||/||T2|| : 4.8449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.904999 |
| 5 3 | 2 1 | 42 | | 0.343389 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.195871
Printed all double excitations greater than 0.040428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.8226 %
Double Excitation Contribution : 38.1774 %
||T1||/||T2|| : 1.2725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 42 | | 0.454841 |
| 7 1 | 1 1 | 1 | | -0.608928 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.153940 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.131228 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.427189 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.277997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.157255
Printed all double excitations greater than 0.123576
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1476924528 4.0189160784
2 0.3185726600 8.6688030509
3 0.5995454634 16.3144619562
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -108.993883458733862
@@ 7 2 -108.823003251515686
@@ 7 3 -108.542030448136956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.1716 % / 1.0393 %
||T1||/||T2|| : 9.0323
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 | | 0.978924 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040048 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027807 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.025361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0582 %
Double Excitation Contribution (+/-): 0.1249 % / 0.8169 %
||T1||/||T2|| : 10.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.903813 |
| 5 3 | 2 1 | 42 | | 0.374987 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.021811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019409
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6669 %
Double Excitation Contribution (+/-): 0.3732 % / 5.9599 %
||T1||/||T2|| : 3.8458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | -0.344725 |
| 5 3 | 2 1 | 42 | | 0.751483 |
| 7 1 | 1 1 | 1 | | -0.480609 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.068745 |
| 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.053077 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.082825 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.154864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.193563
Printed all double excitations greater than 0.050331
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1662276664 4.5232848971
2 0.1890350510 5.1439054007
3 0.6969865401 18.9659685305
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -108.975348245133347
@@ 8 2 -108.952540860590872
@@ 8 3 -108.444589371497486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5572 %
Double Excitation Contribution : 3.4428 %
||T1||/||T2|| : 5.2959
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.687481 |
| 7 2 | 1 1 | 17 | | -0.687481 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.008057 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.008057 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.009596 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.010693 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.009596 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.010693 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.011756 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.009102 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.009310 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.011756 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.009102 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.009310 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010858 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.037012 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.019386 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018297 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010708 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010656 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007573 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.029382 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023795 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018077 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010708 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011768 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007467 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012795 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007850 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.037012 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.019386 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018297 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010708 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011768 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007467 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010656 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007573 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012795 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007850 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010858 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.029382 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023795 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018077 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010708 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013089 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021051 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007512 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012950 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021051 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012950 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007512 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008737 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008737 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021611 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021611 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013006 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013006 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013089 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007512 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007512 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021051 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012950 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021051 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012950 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021611 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008737 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008737 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021611 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013006 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013006 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010858 |
| 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.013588 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010708 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.027730 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.017353 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.013808 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008251 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015630 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008529 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010708 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011768 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008307 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007467 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.020101 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021762 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013492 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010858 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.013808 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010708 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.020101 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021762 |
| 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.013588 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008529 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013492 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008251 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010708 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011768 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007467 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.027730 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.017353 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015630 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.196527
Printed all double excitations greater than 0.007422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0019 %
Double Excitation Contribution : 4.9981 %
||T1||/||T2|| : 4.3598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.682664 |
| 7 2 | 1 1 | 17 | | 0.682664 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.059263 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.059263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194938
Printed all double excitations greater than 0.044713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3422 %
Double Excitation Contribution : 14.6578 %
||T1||/||T2|| : 2.4129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.643163 |
| 7 2 | 2 1 | 18 | | 0.643161 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.116512 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.105599 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.116512 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.105599 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.139220 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.089587 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.089587 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.139220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.184762
Printed all double excitations greater than 0.076571
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1128688037 3.0713163840
2 0.1517843175 4.1302613816
3 0.6985749935 19.0091925486
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.028707107805104
@@ 8 2 -108.989791594007954
@@ 8 3 -108.443000918012061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2870 %
Double Excitation Contribution (+/-): 0.0915 % / 0.6216 %
||T1||/||T2|| : 11.8003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.695237 |
| 7 2 | 1 1 | 17 | | 0.695237 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004390 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003729 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004390 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003729 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005588 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005699 |
| 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003667 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005588 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005699 |
| 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003667 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006547 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004875 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005004 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006547 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004875 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005004 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008928 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007066 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005427 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003754 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015064 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008848 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008086 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008928 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007066 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005427 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003754 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015064 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008848 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008086 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006577 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003656 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010656 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003926 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003486 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006549 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005298 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004050 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003631 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003487 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012825 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003403 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005823 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004215 |
| 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003506 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004626 |
| 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003457 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003548 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004880 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010576 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006402 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003660 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006577 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003656 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003486 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003487 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005298 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004050 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010656 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006549 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003631 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003926 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010576 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005823 |
| 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003506 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004626 |
| 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003457 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004215 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003548 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004880 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006402 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012825 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003403 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003660 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005168 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005303 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003543 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.010485 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006456 |
| 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005323 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006959 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003935 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005666 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005791 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003395 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003548 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004175 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003708 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006614 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004111 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005168 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005303 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003543 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005323 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005666 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006614 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003935 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004111 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005791 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003395 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003548 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003708 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.010485 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006456 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006959 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199286
Printed all double excitations greater than 0.003378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8559 %
Double Excitation Contribution (+/-): 0.1076 % / 1.0365 %
||T1||/||T2|| : 9.2953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.695455 |
| 7 2 | 1 1 | 17 | | 0.695455 |
+-----------------------------------------------------------------------------+
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029403 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0606 %
Double Excitation Contribution (+/-): 0.5128 % / 3.4266 %
||T1||/||T2|| : 4.9381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.679677 |
| 7 2 | 2 1 | 18 | | 0.679687 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.043650 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.067749 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.043650 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.067750 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.042975 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.042975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039696
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 112
Number of t2 amplitudes : 29693
Total number of amplitudes in ccsd : 29805
Iter. 1: Coupled cluster RSTAR energy : -109.1415759115475907
Iter. 1: Coupled cluster CC3 energy : -109.2148270325304935
Iter. 2: Coupled cluster CC3 energy : -109.1924918237387629
Iter. 3: Coupled cluster CC3 energy : -109.1948011766083795
Iter. 4: Coupled cluster CC3 energy : -109.1958179417041350
Iter. 5: Coupled cluster CC3 energy : -109.1964385620218962
Iter. 6: Coupled cluster CC3 energy : -109.1968251703779202
Iter. 7: Coupled cluster CC3 energy : -109.1969614341712003
Iter. 8: Coupled cluster CC3 energy : -109.1969807236661154
Iter. 9: Coupled cluster CC3 energy : -109.1969863456357928
Iter. 10: Coupled cluster CC3 energy : -109.1969841901649545
Iter. 11: Coupled cluster CC3 energy : -109.1969861386201472
Iter. 12: Coupled cluster CC3 energy : -109.1969866169435619
Iter. 13: Coupled cluster CC3 energy : -109.1969873070100618
Iter. 14: Coupled cluster CC3 energy : -109.1969875388626434
Iter. 15: Coupled cluster CC3 energy : -109.1969875999358521
Iter. 16: Coupled cluster CC3 energy : -109.1969876087657241
CC3 energy converged to within 0.10D-07 is -109.196987608766
Final 2-norm of the CC vector function: 6.12980823D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.1415759115
Total CC3 energy: -109.1969876088
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29805
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.427327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2128158623 5.7910141951
2 0.3409025894 9.2764313373
3 0.3519189599 9.5762020273
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.984171746462295
@@ 1 2 -108.856085019404645
@@ 1 3 -108.845068648912672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8652 %
Double Excitation Contribution : 99.1348 %
||T1||/||T2|| : 0.0934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.020457 |
| 2 2 | 1 1 | 55 | | -0.055082 |
| 2 2 | 2 1 | 56 | | -0.022363 |
| 3 3 | 1 1 | 70 | | -0.055082 |
| 3 3 | 2 1 | 71 | | -0.022363 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389217 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389217 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.018604
Printed all double excitations greater than 0.199133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9363 %
Double Excitation Contribution : 99.0637 %
||T1||/||T2|| : 0.0972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.058594 |
| 2 2 | 2 1 | 56 | | 0.024687 |
| 3 3 | 1 1 | 70 | | -0.058594 |
| 3 3 | 2 1 | 71 | | -0.024687 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.356115 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.356115 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.529271 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.529271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9066
Printed all single excitations greater than 0.019352
Printed all double excitations greater than 0.199062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8468 %
Double Excitation Contribution : 96.1532 %
||T1||/||T2|| : 0.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.124607 |
| 2 2 | 2 1 | 56 | | 0.046523 |
| 3 3 | 1 1 | 70 | | -0.124607 |
| 3 3 | 2 1 | 71 | | -0.046523 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.473317 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.473317 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.422558 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.422558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9168
Printed all single excitations greater than 0.039227
Printed all double excitations greater than 0.196115
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= 0.351919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215495 5.863913
2 0.344173 9.365420
3 0.354434 9.644630
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= 0.354434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215391 5.861084
2 0.344069 9.362598
3 0.354355 9.642501
Converged root to diff. 0.000078 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.842632199571540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8821 %
Double Excitation Contribution : 99.1179 %
||T1||/||T2|| : 0.0943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.020172 |
| 2 2 | 1 1 | 55 | | -0.055688 |
| 2 2 | 2 1 | 56 | | -0.022579 |
| 3 3 | 1 1 | 70 | | -0.055688 |
| 3 3 | 2 1 | 71 | | -0.022579 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389364 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389364 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.018785
Printed all double excitations greater than 0.199116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0131 %
Double Excitation Contribution : 98.9869 %
||T1||/||T2|| : 0.1012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.061359 |
| 2 2 | 2 1 | 56 | | 0.025353 |
| 3 3 | 1 1 | 70 | | -0.061359 |
| 3 3 | 2 1 | 71 | | -0.025353 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358498 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358498 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528639 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9082
Printed all single excitations greater than 0.020131
Printed all double excitations greater than 0.198984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9840 %
Double Excitation Contribution : 96.0160 %
||T1||/||T2|| : 0.2037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.127074 |
| 2 2 | 2 1 | 56 | | 0.046957 |
| 3 3 | 1 1 | 70 | | -0.127074 |
| 3 3 | 2 1 | 71 | | -0.046957 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.471861 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.471861 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.424274 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.424274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9176
Printed all single excitations greater than 0.039920
Printed all double excitations greater than 0.195976
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= 0.344069
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215749 5.870836
2 0.344499 9.374300
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= 0.344499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215735 5.870442
2 0.344482 9.373828
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.852505747489246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8840 %
Double Excitation Contribution : 99.1160 %
||T1||/||T2|| : 0.0944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.020146 |
| 2 2 | 1 1 | 55 | | -0.055751 |
| 2 2 | 2 1 | 56 | | -0.022613 |
| 3 3 | 1 1 | 70 | | -0.055751 |
| 3 3 | 2 1 | 71 | | -0.022613 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389389 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389389 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.018804
Printed all double excitations greater than 0.199114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.0227 %
Double Excitation Contribution : 98.9773 %
||T1||/||T2|| : 0.1016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 55 | | 0.061698 |
| 2 2 | 2 1 | 56 | | 0.025424 |
| 3 3 | 1 1 | 70 | | -0.061698 |
| 3 3 | 2 1 | 71 | | -0.025424 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.358676 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.358676 |
| 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.528616 |
| 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.528615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9083
Printed all single excitations greater than 0.020225
Printed all double excitations greater than 0.198975
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219934 5.984712
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219814 5.981448
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219818 5.981549
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.977169734009607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9103 %
Double Excitation Contribution : 99.0897 %
||T1||/||T2|| : 0.0958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | -0.019708 |
| 2 2 | 1 1 | 55 | | -0.056671 |
| 2 2 | 2 1 | 56 | | -0.022936 |
| 3 3 | 1 1 | 70 | | -0.056671 |
| 3 3 | 2 1 | 71 | | -0.022936 |
+-----------------------------------------------------------------------------+
| 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.389669 |
| 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.389669 |
| 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.740228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.019082
Printed all double excitations greater than 0.199088
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 59498
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.524873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3795182881 10.3272179533
2 0.4209778610 11.4553903198
3 0.5000577837 13.6072644786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.817469320624539
@@ 1 2 -108.776009747757115
@@ 1 3 -108.696929825095978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0034 %
Double Excitation Contribution (+/-): 74.5962 % / 22.4004 %
||T1||/||T2|| : 0.1760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.146859 |
| 5 5 | 2 1 | 86 | | 0.062928 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225549 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278158 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225549 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278158 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.034661
Printed all double excitations greater than 0.196974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.8969 %
Double Excitation Contribution (+/-): 1.5243 % / 89.5789 %
||T1||/||T2|| : 0.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.073656 |
| 5 5 | 1 1 | 85 | | 0.260796 |
| 5 5 | 2 1 | 86 | | 0.090458 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601358 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252437 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601358 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.059655
Printed all double excitations greater than 0.190896
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6625 %
Double Excitation Contribution (+/-): 0.4852 % / 1.8523 %
||T1||/||T2|| : 6.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.958716 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030838 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030838 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036778 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036778 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034127 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.197649
Printed all double excitations greater than 0.030578
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= 0.500058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380816 10.362526
2 0.422049 11.484538
3 0.500617 13.622474
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= 0.500617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380788 10.361778
2 0.422026 11.483921
3 0.500607 13.622201
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.696380909022452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0532 %
Double Excitation Contribution (+/-): 74.5604 % / 22.3864 %
||T1||/||T2|| : 0.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.147482 |
| 5 5 | 2 1 | 86 | | 0.063159 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225442 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.278045 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225442 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.278045 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.775226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.034947
Printed all double excitations greater than 0.196923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9454 %
Double Excitation Contribution (+/-): 1.5179 % / 89.5368 %
||T1||/||T2|| : 0.3134
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.073984 |
| 5 5 | 1 1 | 85 | | 0.261609 |
| 5 5 | 2 1 | 86 | | 0.090825 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.601069 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.252668 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.601068 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.252668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.059818
Printed all double excitations greater than 0.190845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6703 %
Double Excitation Contribution (+/-): 0.4835 % / 1.8462 %
||T1||/||T2|| : 6.4749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.958600 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 55 28 | (-) 1513 | 0.030764 |
| 3 1 3 1 | 1 1 1 2 | 70 28 | (-) 2443 | 0.030764 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | -0.036619 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | -0.036619 |
| 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.034149 |
| 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.034149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.197657
Printed all double excitations greater than 0.030527
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= 0.422026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384700 10.468214
2 0.425272 11.572227
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= 0.425272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384543 10.463948
2 0.425143 11.568718
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= 0.425143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384549 10.464109
2 0.425147 11.568851
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.771840158341405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2112 %
Double Excitation Contribution (+/-): 74.4466 % / 22.3422 %
||T1||/||T2|| : 0.1821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.149367 |
| 5 5 | 2 1 | 86 | | 0.063878 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.225012 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277658 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.225012 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277658 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.035840
Printed all double excitations greater than 0.196763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1124 %
Double Excitation Contribution (+/-): 1.4967 % / 89.3908 %
||T1||/||T2|| : 0.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 28 | | 0.075071 |
| 5 5 | 1 1 | 85 | | 0.264341 |
| 5 5 | 2 1 | 86 | | 0.092044 |
+-----------------------------------------------------------------------------+
| 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.600172 |
| 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | -0.253272 |
| 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.600171 |
| 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | -0.253272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.060374
Printed all double excitations greater than 0.190670
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384549
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386470 10.516386
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.386470
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.386386 10.514091
Converged root to diff. 0.000084 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.810601852099481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2950 %
Double Excitation Contribution (+/-): 74.3866 % / 22.3185 %
||T1||/||T2|| : 0.1846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 1 | 85 | | 0.150304 |
| 5 5 | 2 1 | 86 | | 0.064237 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | -0.224825 |
| 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.277476 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | -0.224825 |
| 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.277476 |
| 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.774541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.036304
Printed all double excitations greater than 0.196677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856304744 7.7724005809
2 0.3851949477 10.4816877169
3 0.4599306013 12.5153483007
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.911357134368913
@@ 2 2 -108.811792661092070
@@ 2 3 -108.737057007510330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5157 %
Double Excitation Contribution : 90.4843 %
||T1||/||T2|| : 0.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.072085 |
| 6 5 | 1 1 | 66 | | 0.290773 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213264 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.691069 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.566138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.061695
Printed all double excitations greater than 0.190246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1016 %
Double Excitation Contribution : 97.8984 %
||T1||/||T2|| : 0.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.038830 |
| 2 1 | 1 2 | 16 | | -0.046618 |
| 6 5 | 1 1 | 66 | | 0.125182 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.413290 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821791 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.245642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.028994
Printed all double excitations greater than 0.197887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.3270 %
Double Excitation Contribution : 53.6730 %
||T1||/||T2|| : 0.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.659664 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.207391 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.447718 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221213 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.150570 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.298879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.136128
Printed all double excitations greater than 0.146524
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= 0.459931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287852 7.832863
2 0.387373 10.540961
3 0.461031 12.545283
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= 0.461031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287793 7.831250
2 0.387320 10.539509
3 0.461014 12.544841
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.735973180456369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7270 %
Double Excitation Contribution : 90.2730 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.073002 |
| 6 5 | 1 1 | 66 | | 0.294034 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.212716 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.690582 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.565186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.062376
Printed all double excitations greater than 0.190024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1893 %
Double Excitation Contribution : 97.8107 %
||T1||/||T2|| : 0.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.039884 |
| 2 1 | 1 2 | 16 | | -0.047195 |
| 6 5 | 1 1 | 66 | | 0.128008 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.410995 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821691 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.247346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.029593
Printed all double excitations greater than 0.197799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9999 %
Double Excitation Contribution : 53.0001 %
||T1||/||T2|| : 0.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.664994 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.200274 |
| 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.444517 |
| 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221367 |
| 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.149890 |
| 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.295792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.137113
Printed all double excitations greater than 0.145602
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= 0.387320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291343 7.927838
2 0.390812 10.634535
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= 0.390812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291183 7.923497
2 0.390652 10.630192
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= 0.390652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291191 7.923708
2 0.390660 10.630389
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.806327983073089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0598 %
Double Excitation Contribution : 89.9402 %
||T1||/||T2|| : 0.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.074333 |
| 6 5 | 1 1 | 66 | | 0.299116 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.211939 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.689848 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.563594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.063434
Printed all double excitations greater than 0.189674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3342 %
Double Excitation Contribution : 97.6658 %
||T1||/||T2|| : 0.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.041648 |
| 2 1 | 1 2 | 16 | | -0.047965 |
| 6 5 | 1 1 | 66 | | 0.132576 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.407430 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.821463 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.250048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.030556
Printed all double excitations greater than 0.197652
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295601 8.043721
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295417 8.038707
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295425 8.038926
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.901562496694126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4897 %
Double Excitation Contribution : 89.5103 %
||T1||/||T2|| : 0.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.075989 |
| 6 5 | 1 1 | 66 | | 0.305561 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210976 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.688923 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.561471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.064776
Printed all double excitations greater than 0.189220
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.426033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605939685 7.0911225987
2 0.2967714765 8.0755626696
3 0.3613195128 9.8320040866
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.936393640299869
@@ 2 2 -108.900216132264688
@@ 2 3 -108.835668095921463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8981 %
Double Excitation Contribution (+/-): 7.3486 % / 89.7533 %
||T1||/||T2|| : 0.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.112682 |
| 2 1 | 2 2 | 17 | | -0.048800 |
| 2 1 | 3 2 | 18 | | 0.039906 |
| 6 5 | 1 1 | 66 | | -0.103731 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258903 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619055 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.034048
Printed all double excitations greater than 0.197081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7310 %
Double Excitation Contribution (+/-): 28.0155 % / 47.2535 %
||T1||/||T2|| : 0.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.488626 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.516181 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.541739 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.184145 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.338112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.099461
Printed all double excitations greater than 0.173515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5164 %
Double Excitation Contribution (+/-): 1.5962 % / 86.8874 %
||T1||/||T2|| : 0.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.094824 |
| 2 1 | 1 2 | 16 | | 0.079402 |
| 6 5 | 1 1 | 66 | | -0.307572 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.421923 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.765260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.067872
Printed all double excitations greater than 0.188131
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= 0.361320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263718 7.176134
2 0.300241 8.169970
3 0.364355 9.914590
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= 0.364355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263575 7.172248
2 0.300085 8.165722
3 0.364219 9.910892
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= 0.364219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263582 7.172422
2 0.300090 8.165877
3 0.364224 9.911032
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.832763890111295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8693 %
Double Excitation Contribution (+/-): 7.3389 % / 89.7918 %
||T1||/||T2|| : 0.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.114215 |
| 2 1 | 2 2 | 17 | | -0.048932 |
| 2 1 | 3 2 | 18 | | 0.040117 |
| 6 5 | 1 1 | 66 | | -0.100318 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258751 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619125 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.033878
Printed all double excitations greater than 0.197110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8528 %
Double Excitation Contribution (+/-): 27.5210 % / 46.6261 %
||T1||/||T2|| : 0.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.499547 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.511542 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.538283 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.185646 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.333910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.101691
Printed all double excitations greater than 0.172217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8652 %
Double Excitation Contribution (+/-): 1.8102 % / 84.3246 %
||T1||/||T2|| : 0.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.098640 |
| 2 1 | 1 2 | 16 | | 0.079364 |
| 6 5 | 1 1 | 66 | | -0.341833 |
+-----------------------------------------------------------------------------+
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.417026 |
| 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.753220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.074472
Printed all double excitations greater than 0.185618
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= 0.300090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266507 7.252011
2 0.303311 8.253518
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= 0.303311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266364 7.248123
2 0.303157 8.249314
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= 0.303157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266370 7.248309
2 0.303162 8.249471
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.893825120772405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8461 %
Double Excitation Contribution (+/-): 7.3306 % / 89.8233 %
||T1||/||T2|| : 0.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.115640 |
| 2 1 | 2 2 | 17 | | -0.049062 |
| 2 1 | 3 2 | 18 | | 0.040323 |
| 6 5 | 1 1 | 66 | | -0.097181 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258617 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619199 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.033741
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9692 %
Double Excitation Contribution (+/-): 27.0276 % / 46.0032 %
||T1||/||T2|| : 0.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 5 | 1 1 | 66 | | 0.510190 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.506870 |
| 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.534768 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.186862 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.329887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.103864
Printed all double excitations greater than 0.170916
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267979 7.292090
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267910 7.290204
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.929077529708437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8352 %
Double Excitation Contribution (+/-): 7.3271 % / 89.8377 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.116434 |
| 2 1 | 2 2 | 17 | | -0.049140 |
| 2 1 | 3 2 | 18 | | 0.040440 |
| 6 5 | 1 1 | 66 | | -0.095484 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.258562 |
| 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.619246 |
| 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.663339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.033676
Printed all double excitations greater than 0.197144
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27720
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856304744 7.7724005809
2 0.3851949477 10.4816877169
3 0.4599306013 12.5153483007
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.911357134368913
@@ 3 2 -108.811792661092070
@@ 3 3 -108.737057007510330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.5157 %
Double Excitation Contribution : 90.4843 %
||T1||/||T2|| : 0.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.072085 |
| 7 5 | 1 1 | 66 | | 0.290773 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.691069 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213264 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.061695
Printed all double excitations greater than 0.190246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1016 %
Double Excitation Contribution : 97.8984 %
||T1||/||T2|| : 0.1465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.038830 |
| 3 1 | 1 2 | 16 | | -0.046618 |
| 7 5 | 1 1 | 66 | | 0.125182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.413290 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.245642 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.028994
Printed all double excitations greater than 0.197887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.3270 %
Double Excitation Contribution : 53.6730 %
||T1||/||T2|| : 0.9290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.659664 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221213 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.207391 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.447718 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.150570 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.298879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.136128
Printed all double excitations greater than 0.146524
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= 0.459931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287852 7.832863
2 0.387373 10.540961
3 0.461031 12.545283
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= 0.461031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287793 7.831250
2 0.387320 10.539509
3 0.461014 12.544841
Converged root to diff. 0.000016 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.735973180456369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7270 %
Double Excitation Contribution : 90.2730 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.073002 |
| 7 5 | 1 1 | 66 | | 0.294034 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.690582 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.212716 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.565186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.062376
Printed all double excitations greater than 0.190024
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1893 %
Double Excitation Contribution : 97.8107 %
||T1||/||T2|| : 0.1496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.039884 |
| 3 1 | 1 2 | 16 | | -0.047195 |
| 7 5 | 1 1 | 66 | | 0.128008 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.410995 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.247346 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.029593
Printed all double excitations greater than 0.197799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.9999 %
Double Excitation Contribution : 53.0001 %
||T1||/||T2|| : 0.9417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.664994 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221367 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.200274 |
| 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.444517 |
| 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.149890 |
| 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.295792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.137113
Printed all double excitations greater than 0.145602
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= 0.387320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291343 7.927838
2 0.390812 10.634535
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= 0.390812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291183 7.923497
2 0.390652 10.630192
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= 0.390652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291191 7.923708
2 0.390660 10.630389
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.806327983073089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0598 %
Double Excitation Contribution : 89.9402 %
||T1||/||T2|| : 0.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.074333 |
| 7 5 | 1 1 | 66 | | 0.299116 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.689848 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.211939 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.563594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.063434
Printed all double excitations greater than 0.189674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.3342 %
Double Excitation Contribution : 97.6658 %
||T1||/||T2|| : 0.1546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.041648 |
| 3 1 | 1 2 | 16 | | -0.047965 |
| 7 5 | 1 1 | 66 | | 0.132576 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.407430 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.250048 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.821463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.030556
Printed all double excitations greater than 0.197652
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295601 8.043721
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295417 8.038707
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.295417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.295425 8.038926
Converged root to diff. -0.000008 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.901562496694126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.4897 %
Double Excitation Contribution : 89.5103 %
||T1||/||T2|| : 0.3423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.075989 |
| 7 5 | 1 1 | 66 | | 0.305561 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.688923 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210976 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.561471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.064776
Printed all double excitations greater than 0.189220
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55359
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.426033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2605939685 7.0911225987
2 0.2967714765 8.0755626696
3 0.3613195128 9.8320040866
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.936393640299869
@@ 3 2 -108.900216132264688
@@ 3 3 -108.835668095921477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8981 %
Double Excitation Contribution (+/-): 7.3486 % / 89.7533 %
||T1||/||T2|| : 0.1728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.112682 |
| 3 1 | 2 2 | 17 | | -0.048800 |
| 3 1 | 3 2 | 18 | | 0.039906 |
| 7 5 | 1 1 | 66 | | -0.103731 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619055 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258903 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.034048
Printed all double excitations greater than 0.197081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7310 %
Double Excitation Contribution (+/-): 28.0155 % / 47.2535 %
||T1||/||T2|| : 0.5732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.488626 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.184145 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.541739 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.516181 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.338112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.099461
Printed all double excitations greater than 0.173515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.5164 %
Double Excitation Contribution (+/-): 1.5962 % / 86.8874 %
||T1||/||T2|| : 0.3608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.094824 |
| 3 1 | 1 2 | 16 | | 0.079402 |
| 7 5 | 1 1 | 66 | | -0.307572 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.421923 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.765260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.067872
Printed all double excitations greater than 0.188131
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= 0.361320
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263718 7.176134
2 0.300241 8.169970
3 0.364355 9.914590
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= 0.364355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263575 7.172248
2 0.300085 8.165722
3 0.364219 9.910892
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= 0.364219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263582 7.172422
2 0.300090 8.165877
3 0.364224 9.911032
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.832763890111295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8693 %
Double Excitation Contribution (+/-): 7.3389 % / 89.7918 %
||T1||/||T2|| : 0.1719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.114215 |
| 3 1 | 2 2 | 17 | | -0.048932 |
| 3 1 | 3 2 | 18 | | 0.040117 |
| 7 5 | 1 1 | 66 | | -0.100318 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619125 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258751 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.033878
Printed all double excitations greater than 0.197110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8528 %
Double Excitation Contribution (+/-): 27.5210 % / 46.6261 %
||T1||/||T2|| : 0.5905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.499547 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.185646 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.538283 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.511542 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.333910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.101691
Printed all double excitations greater than 0.172217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.8652 %
Double Excitation Contribution (+/-): 1.8102 % / 84.3246 %
||T1||/||T2|| : 0.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 39 | | 0.098640 |
| 3 1 | 1 2 | 16 | | 0.079364 |
| 7 5 | 1 1 | 66 | | -0.341833 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.417026 |
| 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.753220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.074472
Printed all double excitations greater than 0.185618
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= 0.300090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266507 7.252011
2 0.303311 8.253518
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= 0.303311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266364 7.248123
2 0.303157 8.249314
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= 0.303157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266370 7.248309
2 0.303162 8.249471
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.893825120772405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8461 %
Double Excitation Contribution (+/-): 7.3306 % / 89.8233 %
||T1||/||T2|| : 0.1712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.115640 |
| 3 1 | 2 2 | 17 | | -0.049062 |
| 3 1 | 3 2 | 18 | | 0.040323 |
| 7 5 | 1 1 | 66 | | -0.097181 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619199 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258617 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.033741
Printed all double excitations greater than 0.197133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9692 %
Double Excitation Contribution (+/-): 27.0276 % / 46.0032 %
||T1||/||T2|| : 0.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 5 | 1 1 | 66 | | 0.510190 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.186862 |
| 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.534768 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.506870 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.329887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.103864
Printed all double excitations greater than 0.170916
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267979 7.292090
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267910 7.290204
Converged root to diff. 0.000069 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.929077529708437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8352 %
Double Excitation Contribution (+/-): 7.3271 % / 89.8377 %
||T1||/||T2|| : 0.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.116434 |
| 3 1 | 2 2 | 17 | | -0.049140 |
| 3 1 | 3 2 | 18 | | 0.040440 |
| 7 5 | 1 1 | 66 | | -0.095484 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.619246 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.258562 |
| 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.663339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.033676
Printed all double excitations greater than 0.197144
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25992
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.427326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2831879160 7.7059351858
2 0.3409024573 9.2764277440
3 0.3519185637 9.5761912465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.913799692769672
@@ 4 2 -108.856085151455531
@@ 4 3 -108.845069045099720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0165
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 | 36 | | -0.011125 |
| 2 3 | 11 1 | 42 | | 0.003546 |
| 3 2 | 5 1 | 21 | | 0.011125 |
| 3 2 | 11 1 | 27 | | -0.003546 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489830 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489830 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489830 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.003309
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4956 %
Double Excitation Contribution : 99.5044 %
||T1||/||T2|| : 0.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.042631 |
| 2 3 | 2 1 | 33 | | 0.017961 |
| 3 2 | 1 1 | 17 | | 0.042631 |
| 3 2 | 2 1 | 18 | | 0.017961 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.266089 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.644057 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.644057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.014080
Printed all double excitations greater than 0.199504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0905 %
Double Excitation Contribution : 97.9095 %
||T1||/||T2|| : 0.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.091857 |
| 2 3 | 2 1 | 33 | | -0.034295 |
| 3 2 | 1 1 | 17 | | -0.091857 |
| 3 2 | 2 1 | 18 | | -0.034295 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660413 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.028917
Printed all double excitations greater than 0.197898
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= 0.351919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285620 7.772110
2 0.344173 9.365413
3 0.354434 9.644627
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= 0.354434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285540 7.769952
2 0.344068 9.362555
3 0.354352 9.642408
Converged root to diff. 0.000082 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -108.842635626427082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011140 |
| 2 3 | 11 1 | 42 | | 0.003548 |
| 3 2 | 5 1 | 21 | | 0.011140 |
| 3 2 | 11 1 | 27 | | -0.003548 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489805 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489805 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489805 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.003313
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5368 %
Double Excitation Contribution : 99.4632 %
||T1||/||T2|| : 0.0735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.044664 |
| 2 3 | 2 1 | 33 | | 0.018454 |
| 3 2 | 1 1 | 17 | | 0.044664 |
| 3 2 | 2 1 | 18 | | 0.018454 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259661 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645551 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.014653
Printed all double excitations greater than 0.199462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1658 %
Double Excitation Contribution : 97.8342 %
||T1||/||T2|| : 0.1488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.093693 |
| 2 3 | 2 1 | 33 | | -0.034622 |
| 3 2 | 1 1 | 17 | | -0.093693 |
| 3 2 | 2 1 | 18 | | -0.034622 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.660778 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.660778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.029433
Printed all double excitations greater than 0.197822
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= 0.344068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285865 7.778790
2 0.344500 9.374309
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= 0.344500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285852 7.778421
2 0.344482 9.373822
Converged root to diff. 0.000018 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.852505962976366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0274 %
Double Excitation Contribution : 99.9726 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011138 |
| 2 3 | 11 1 | 42 | | 0.003547 |
| 3 2 | 5 1 | 21 | | 0.011138 |
| 3 2 | 11 1 | 27 | | -0.003547 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489802 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489802 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489802 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.003313
Printed all double excitations greater than 0.199973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5421 %
Double Excitation Contribution : 99.4579 %
||T1||/||T2|| : 0.0738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.044925 |
| 2 3 | 2 1 | 33 | | 0.018504 |
| 3 2 | 1 1 | 17 | | 0.044925 |
| 3 2 | 2 1 | 18 | | 0.018504 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.259104 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.645663 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.645663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.014725
Printed all double excitations greater than 0.199457
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287643 7.827172
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287589 7.825706
Converged root to diff. 0.000054 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.909398197661901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0275 %
Double Excitation Contribution : 99.9725 %
||T1||/||T2|| : 0.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 5 1 | 36 | | -0.011151 |
| 2 3 | 11 1 | 42 | | 0.003549 |
| 3 2 | 5 1 | 21 | | 0.011151 |
| 3 2 | 11 1 | 27 | | -0.003549 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.489784 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.489783 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.489783 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.489784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.003316
Printed all double excitations greater than 0.199973
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51930
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2152863128 5.8582385723
2 0.2669997464 7.2654326836
3 0.3659091958 9.9568957125
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.981701295981068
@@ 4 2 -108.929987862353670
@@ 4 3 -108.831078412979338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2725 %
Double Excitation Contribution (+/-): 0.0657 % / 99.6618 %
||T1||/||T2|| : 0.0523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.032154 |
| 2 3 | 5 1 | 36 | | 0.010935 |
| 3 2 | 1 1 | 17 | | -0.032154 |
| 3 2 | 5 1 | 21 | | 0.010935 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483012 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487177 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487177 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.010441
Printed all double excitations greater than 0.199727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8312 %
Double Excitation Contribution (+/-): 0.2020 % / 98.9668 %
||T1||/||T2|| : 0.0916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.059824 |
| 3 2 | 1 1 | 17 | | -0.059824 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.464341 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.498447 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.498447 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.464341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.018234
Printed all double excitations greater than 0.199167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2728 %
Double Excitation Contribution (+/-): 8.1367 % / 87.5905 %
||T1||/||T2|| : 0.2113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.128557 |
| 2 3 | 2 1 | 33 | | 0.054588 |
| 3 2 | 1 1 | 17 | | -0.128557 |
| 3 2 | 2 1 | 18 | | -0.054588 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.473771 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412915 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.329558 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.329558 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.041341
Printed all double excitations greater than 0.195681
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= 0.365909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217996 5.931979
2 0.270136 7.350775
3 0.369194 10.046288
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= 0.369194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217884 5.928914
2 0.270007 7.347262
3 0.369061 10.042671
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= 0.369061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217888 5.929038
2 0.270012 7.347404
3 0.369066 10.042805
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 -108.827921296605609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2720 %
Double Excitation Contribution (+/-): 0.0656 % / 99.6624 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.032100 |
| 2 3 | 5 1 | 36 | | 0.010944 |
| 3 2 | 1 1 | 17 | | -0.032100 |
| 3 2 | 5 1 | 21 | | 0.010944 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483116 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.487031 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.487031 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010430
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8356 %
Double Excitation Contribution (+/-): 0.1977 % / 98.9667 %
||T1||/||T2|| : 0.0918
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.059954 |
| 3 2 | 1 1 | 17 | | -0.059954 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.465823 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.497407 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.497407 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.465823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.018283
Printed all double excitations greater than 0.199163
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6088 %
Double Excitation Contribution (+/-): 8.2013 % / 87.1898 %
||T1||/||T2|| : 0.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.134149 |
| 2 3 | 2 1 | 33 | | 0.055792 |
| 3 2 | 1 1 | 17 | | -0.134149 |
| 3 2 | 2 1 | 18 | | -0.055792 |
+-----------------------------------------------------------------------------+
| 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.462356 |
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.412557 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.334828 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.334828 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.412557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9059
Printed all single excitations greater than 0.042936
Printed all double excitations greater than 0.195337
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= 0.270012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221152 6.017839
2 0.273756 7.449271
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= 0.273756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221032 6.014585
2 0.273619 7.445563
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= 0.273619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221036 6.014703
2 0.273624 7.445697
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -108.923363261313781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2720 %
Double Excitation Contribution (+/-): 0.0655 % / 99.6626 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.032079 |
| 2 3 | 5 1 | 36 | | 0.010965 |
| 3 2 | 1 1 | 17 | | -0.032079 |
| 3 2 | 5 1 | 21 | | 0.010965 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483345 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486757 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486757 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010430
Printed all double excitations greater than 0.199728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8419 %
Double Excitation Contribution (+/-): 0.1928 % / 98.9653 %
||T1||/||T2|| : 0.0921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | 0.060148 |
| 3 2 | 1 1 | 17 | | -0.060148 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467555 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.496156 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.496156 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.018351
Printed all double excitations greater than 0.199156
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221036
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222680 6.059440
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222630 6.058060
Converged root to diff. 0.000051 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.974357976674852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2719 %
Double Excitation Contribution (+/-): 0.0655 % / 99.6626 %
||T1||/||T2|| : 0.0522
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 32 | | -0.032067 |
| 2 3 | 5 1 | 36 | | 0.010974 |
| 3 2 | 1 1 | 17 | | -0.032067 |
| 3 2 | 5 1 | 21 | | 0.010974 |
+-----------------------------------------------------------------------------+
| 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483388 |
| 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.486692 |
| 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.486692 |
| 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.010429
Printed all double excitations greater than 0.199728
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 29465
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477752756 4.0211698005
2 0.1874452973 5.1006460026
3 0.4509407368 12.2707216444
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.049212333185366
@@ 5 2 -109.009542311488460
@@ 5 3 -108.746046871987829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0951 %
Double Excitation Contribution : 3.9049 %
||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 | 57 | | -0.690008 |
| 7 3 | 1 1 | 73 | | 0.690008 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.043083 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069705 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043083 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
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 : 5.1006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5477 %
Double Excitation Contribution : 3.4523 %
||T1||/||T2|| : 5.2883
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 | | 0.309740 |
| 5 1 | 2 2 | 30 | | 0.208601 |
| 6 2 | 1 1 | 57 | | -0.637149 |
| 7 3 | 1 1 | 73 | | -0.637149 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060681 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4685 %
Double Excitation Contribution : 7.5315 %
||T1||/||T2|| : 3.5039
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 | | 0.886607 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.073443 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076542 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073136 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073136 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068359 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9041
Printed all single excitations greater than 0.192321
Printed all double excitations greater than 0.054887
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= 0.450941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153175 4.168115
2 0.203695 5.542821
3 0.457039 12.436655
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= 0.457039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152831 4.158754
2 0.202700 5.515756
3 0.456644 12.425904
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= 0.456644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152853 4.159336
2 0.202759 5.517351
3 0.456667 12.426530
Converged root to diff. -0.000023 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.740321009843228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0370 %
Double Excitation Contribution : 3.9630 %
||T1||/||T2|| : 4.9228
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.689651 |
| 7 3 | 1 1 | 73 | | 0.689651 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042966 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.069408 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042966 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.069408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4690 %
Double Excitation Contribution : 3.5310 %
||T1||/||T2|| : 5.2269
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 | | 0.338253 |
| 5 1 | 2 2 | 30 | | 0.218628 |
| 6 2 | 1 1 | 57 | | -0.627861 |
| 7 3 | 1 1 | 73 | | -0.627861 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.060500 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.060500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196437
Printed all double excitations greater than 0.037582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5120 %
Double Excitation Contribution : 7.4880 %
||T1||/||T2|| : 3.5149
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 | | 0.878960 |
| 6 2 | 1 1 | 57 | | 0.201610 |
| 7 3 | 1 1 | 73 | | 0.201610 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.072828 |
| 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.076239 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.073408 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.073408 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.068698 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.068698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.192366
Printed all double excitations greater than 0.054728
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= 0.202759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164676 4.481063
2 0.233975 6.366774
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= 0.233975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163450 4.447710
2 0.231015 6.286243
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= 0.231015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163567 4.450890
2 0.231305 6.294127
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= 0.231305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163556 4.450589
2 0.231280 6.293454
Converged root to diff. 0.000025 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -108.965707434976309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9116 %
Double Excitation Contribution : 4.0884 %
||T1||/||T2|| : 4.8435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.688872 |
| 7 3 | 1 1 | 73 | | 0.688872 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042602 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068646 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042602 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2638 %
Double Excitation Contribution : 3.7362 %
||T1||/||T2|| : 5.0760
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 | | 0.397520 |
| 5 1 | 2 2 | 30 | | 0.238111 |
| 6 2 | 1 1 | 57 | | -0.605816 |
| 7 3 | 1 1 | 73 | | -0.605816 |
+-----------------------------------------------------------------------------+
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.059576 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.059576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038658
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166143 4.520971
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166052 4.518511
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.030935368838541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8817 %
Double Excitation Contribution : 4.1183 %
||T1||/||T2|| : 4.8251
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | -0.688680 |
| 7 3 | 1 1 | 73 | | 0.688680 |
+-----------------------------------------------------------------------------+
| 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.042487 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.068434 |
| 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.042487 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.068434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195838
Printed all double excitations greater than 0.040587
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 58815
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.317475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0515124061 1.4017238747
2 0.1011228034 2.7516914556
3 0.3090322102 8.4091942039
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -109.145475202637215
@@ 5 2 -109.095864805369686
@@ 5 3 -108.887955398605328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3348 %
Double Excitation Contribution (+/-): 0.1579 % / 0.5073 %
||T1||/||T2|| : 12.2198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693395 |
| 7 3 | 1 1 | 73 | | 0.693395 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004297 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004297 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005065 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005826 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005955 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005065 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005826 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005955 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004076 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004329 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003766 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003374 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003374 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006123 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003678 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004076 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004329 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003766 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007326 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004470 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004470 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003912 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003597 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014916 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003545 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006007 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004540 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004912 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006707 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007326 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004470 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003912 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003597 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004470 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003545 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006007 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004540 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004912 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006707 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014916 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006123 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003678 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3224 %
Double Excitation Contribution (+/-): 0.1072 % / 0.5704 %
||T1||/||T2|| : 12.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.698013 |
| 7 3 | 1 1 | 73 | | -0.698013 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003844 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003844 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004647 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005345 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006017 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004550 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004586 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004647 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005345 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006017 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004550 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004586 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009436 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003874 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008567 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009598 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006264 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003437 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004514 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003805 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009813 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006635 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003752 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004997 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004822 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005516 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008567 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003922 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009598 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003549 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006264 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003437 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009813 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006635 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004997 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004822 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009436 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003874 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004514 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003805 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003752 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006722 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003691 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011380 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006717 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003566 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003465 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004833 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014534 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003755 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005427 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004420 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004217 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003986 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003468 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006601 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003833 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006722 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003691 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003465 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011380 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006717 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003566 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005427 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004420 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003468 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004217 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003986 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006601 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004833 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014534 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003755 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003833 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008095 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005302 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003873 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005516 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008095 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003922 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003549 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005302 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7133 %
Double Excitation Contribution (+/-): 0.2000 % / 1.0867 %
||T1||/||T2|| : 8.7588
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 | | 0.900963 |
| 5 1 | 2 2 | 30 | | 0.381874 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032357 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198709
Printed all double excitations greater than 0.022687
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= 0.309032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051585 1.403709
2 0.101382 2.758741
3 0.309158 8.412621
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= 0.309158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.051584 1.403679
2 0.101378 2.758639
3 0.309156 8.412575
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -108.887831140065416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3347 %
Double Excitation Contribution (+/-): 0.1579 % / 0.5073 %
||T1||/||T2|| : 12.2195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693389 |
| 7 3 | 1 1 | 73 | | 0.693389 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004298 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003385 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004298 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003385 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005066 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005828 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003298 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005954 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004945 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004579 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005066 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005828 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003298 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005954 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004945 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004579 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010760 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004425 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008859 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004122 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004080 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004330 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003765 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004677 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003375 |
| 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003266 |
| 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003266 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003375 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008859 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006124 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003679 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004122 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006976 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005170 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.004039 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003906 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010760 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004425 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004080 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004330 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003765 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004677 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007327 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003719 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004471 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003677 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004471 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003913 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011423 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005580 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004128 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006750 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011423 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006750 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003596 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004278 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003478 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004158 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003743 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014919 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003933 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003544 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004542 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004911 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004079 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011547 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006706 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003597 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011547 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006706 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006997 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003703 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003700 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003391 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007327 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003719 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011423 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004158 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003743 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004471 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003677 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003913 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006750 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011423 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005580 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004128 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006750 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004278 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003478 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003596 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004471 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011547 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006706 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003544 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004542 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004911 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004079 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006997 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003597 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003703 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003700 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011547 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006706 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014919 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003933 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003391 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006124 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003679 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006976 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005170 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.004039 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.7586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3221 %
Double Excitation Contribution (+/-): 0.1072 % / 0.5707 %
||T1||/||T2|| : 12.1044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.698002 |
| 7 3 | 1 1 | 73 | | -0.698002 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003846 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003846 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004654 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005351 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006021 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004554 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004588 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004654 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005351 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006021 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004554 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004588 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009429 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003870 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008606 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009628 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006288 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003446 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004503 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003799 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009812 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006634 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003751 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004074 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004278 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004994 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004820 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003554 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003554 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005509 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008606 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003920 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009628 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003544 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006288 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003446 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009812 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006634 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004074 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004994 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004820 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009429 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003870 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004503 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003799 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003751 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004278 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006723 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003692 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003732 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003548 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011379 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005523 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004118 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006718 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003414 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003565 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004201 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003464 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004818 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014527 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003754 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005432 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004423 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004218 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003977 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003469 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011332 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006602 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003834 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003348 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006723 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003692 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004201 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003464 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003732 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003548 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011379 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005523 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004118 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006718 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003414 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003565 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005432 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004423 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003469 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004218 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003977 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011332 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006602 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004818 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014527 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003754 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003834 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003348 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005604 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005739 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003679 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008090 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005716 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005303 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006287 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003874 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005604 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005739 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003679 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005509 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008090 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003920 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003544 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005716 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005303 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006287 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.003293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7137 %
Double Excitation Contribution (+/-): 0.1999 % / 1.0864 %
||T1||/||T2|| : 8.7602
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 | | 0.900939 |
| 5 1 | 2 2 | 30 | | 0.381919 |
+-----------------------------------------------------------------------------+
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.032353 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.032353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198710
Printed all double excitations greater than 0.022683
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= 0.101378
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053386 1.452717
2 0.106930 2.909715
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= 0.106930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053349 1.451689
2 0.106805 2.906318
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= 0.106805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053349 1.451712
2 0.106808 2.906395
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -109.090179564024822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3401 %
Double Excitation Contribution (+/-): 0.1570 % / 0.5029 %
||T1||/||T2|| : 12.2694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.693063 |
| 7 3 | 1 1 | 73 | | 0.693063 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004343 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003418 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004343 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003418 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005130 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005862 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003331 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.005992 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004977 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004601 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005130 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005862 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003331 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.005992 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004977 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004601 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010644 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004365 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008724 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003268 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004056 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003808 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004189 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003747 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003339 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003339 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008724 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006188 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003268 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003734 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004056 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006868 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005108 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003992 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003873 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010644 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004365 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003808 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004189 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003747 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007323 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004463 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004463 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003923 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011373 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005561 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006740 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011373 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006740 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003585 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004250 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003434 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004122 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003689 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014741 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003898 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003560 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006006 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004903 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011503 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006697 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003586 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011503 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006697 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006966 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003698 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003995 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003390 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007323 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011373 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004122 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003689 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004463 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003923 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006740 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011373 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005561 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004121 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006740 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004250 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003434 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003585 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004463 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011503 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006697 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003560 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006006 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004903 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006966 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003586 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003698 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011503 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006697 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014741 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003898 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003995 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003390 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006188 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003734 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006868 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005108 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003992 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199339
Printed all double excitations greater than 0.003249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 2.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3185 %
Double Excitation Contribution (+/-): 0.1052 % / 0.5763 %
||T1||/||T2|| : 12.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.697750 |
| 7 3 | 1 1 | 73 | | -0.697750 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003895 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003312 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003895 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003312 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.004778 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005425 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006089 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004605 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004638 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.004778 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.005425 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006089 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004605 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004638 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009302 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003798 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009505 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010241 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006782 |
| 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.003600 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.004179 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003618 |
| 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009815 |
| 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006620 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003726 |
| 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004086 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004279 |
| 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004970 |
| 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004795 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003521 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003521 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005223 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009505 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003812 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010241 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003420 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006782 |
| 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.003600 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009815 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006620 |
| 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004086 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004970 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004795 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009302 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.003798 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | -0.004179 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003618 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003726 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004279 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006728 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003696 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003717 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003559 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011340 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005520 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004121 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006715 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003747 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003409 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003521 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004202 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003443 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.004421 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014464 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003745 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005488 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004445 |
| 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.004241 |
| 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003718 |
| 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003467 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011290 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006595 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003545 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003838 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003350 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006728 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003696 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004202 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003443 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.003717 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003559 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011340 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.005520 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004121 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006715 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003409 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003521 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003747 |
| 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003545 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005488 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.004445 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003467 |
| 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.004241 |
| 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003718 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011290 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006595 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004421 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014464 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003745 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003838 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003350 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005593 |
| 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005728 |
| 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | 0.003678 |
| 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.008027 |
| 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005708 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005287 |
| 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006273 |
| 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003870 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005593 |
| 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005728 |
| 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | -0.003678 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005223 |
| 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.008027 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003812 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003420 |
| 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005708 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005287 |
| 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006273 |
| 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053349
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053742 1.462394
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.053742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.053739 1.462326
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -109.143248127781817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.4623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3411 %
Double Excitation Contribution (+/-): 0.1568 % / 0.5021 %
||T1||/||T2|| : 12.2787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 2 | 1 1 | 57 | | 0.692999 |
| 7 3 | 1 1 | 73 | | 0.692999 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004355 |
| 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003426 |
| 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004355 |
| 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003426 |
| 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005146 |
| 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005872 |
| 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003340 |
| 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006002 |
| 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004984 |
| 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004607 |
| 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005146 |
| 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005872 |
| 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003340 |
| 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006002 |
| 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.004984 |
| 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004607 |
| 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010623 |
| 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004352 |
| 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008698 |
| 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003258 |
| 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004042 |
| 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003762 |
| 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004162 |
| 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003739 |
| 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.004680 |
| 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003330 |
| 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003330 |
| 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008698 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006198 |
| 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003258 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003747 |
| 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004042 |
| 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006843 |
| 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005094 |
| 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | -0.003981 |
| 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003866 |
| 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010623 |
| 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004352 |
| 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003762 |
| 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004162 |
| 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003739 |
| 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.004680 |
| 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007322 |
| 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003718 |
| 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004460 |
| 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003676 |
| 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004460 |
| 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | 0.003924 |
| 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011361 |
| 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005557 |
| 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004120 |
| 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006738 |
| 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011361 |
| 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006738 |
| 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003582 |
| 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004244 |
| 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003426 |
| 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004115 |
| 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003679 |
| 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014706 |
| 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003891 |
| 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.003564 |
| 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006004 |
| 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004531 |
| 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.004898 |
| 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004074 |
| 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011492 |
| 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006695 |
| 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003584 |
| 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011492 |
| 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006695 |
| 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 |
| 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003697 |
| 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003694 |
| 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003996 |
| 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003389 |
| 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007322 |
| 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003718 |
| 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011361 |
| 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004115 |
| 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003679 |
| 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004460 |
| 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003676 |
| 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | 0.003924 |
| 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006738 |
| 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011361 |
| 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005557 |
| 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004120 |
| 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006738 |
| 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004244 |
| 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003426 |
| 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003582 |
| 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004460 |
| 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011492 |
| 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006695 |
| 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.003564 |
| 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006004 |
| 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004531 |
| 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.004898 |
| 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004074 |
| 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 |
| 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003584 |
| 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | -0.003697 |
| 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003694 |
| 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011492 |
| 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006695 |
| 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014706 |
| 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003891 |
| 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003996 |
| 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003389 |
| 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006198 |
| 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003747 |
| 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006843 |
| 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005094 |
| 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | 0.003981 |
| 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.199340
Printed all double excitations greater than 0.003247
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.592176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664666071 4.5297868041
2 0.3331136469 9.0644834323
3 0.5254099406 14.2971317618
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.030521001660517
@@ 6 2 -108.863873961832553
@@ 6 3 -108.671577668149581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6042 %
Double Excitation Contribution : 5.3958 %
||T1||/||T2|| : 4.1873
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 | | 0.965638 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.111275 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.063200 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6099 %
Double Excitation Contribution : 4.3901 %
||T1||/||T2|| : 4.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.920918 |
| 5 2 | 2 1 | 34 | | 0.300100 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.075191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1377 %
Double Excitation Contribution : 64.8623 %
||T1||/||T2|| : 0.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.559403 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596639 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.238556 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.393499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.118554
Printed all double excitations greater than 0.161074
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= 0.525410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169149 4.602791
2 0.336079 9.145183
3 0.529115 14.397949
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= 0.529115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169011 4.599019
2 0.335925 9.140994
3 0.528920 14.392634
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= 0.528920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169018 4.599210
2 0.335933 9.141208
3 0.528931 14.392952
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.668056355686929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5477 %
Double Excitation Contribution : 5.4523 %
||T1||/||T2|| : 4.1642
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 | | 0.965229 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.112726 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.064215 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.920287 |
| 5 2 | 2 1 | 34 | | 0.301842 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.074493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8906 %
Double Excitation Contribution : 64.1094 %
||T1||/||T2|| : 0.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 1 | 1 1 | 1 | | -0.564938 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.592300 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.234668 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.392925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.119818
Printed all double excitations greater than 0.160137
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= 0.335933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175208 4.767661
2 0.342950 9.332145
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= 0.342950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175017 4.762452
2 0.342731 9.326174
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= 0.342731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175023 4.762609
2 0.342737 9.326355
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.854250371852643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4333 %
Double Excitation Contribution : 5.5667 %
||T1||/||T2|| : 4.1187
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 | | 0.964349 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.115730 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.066232 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.051979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6494 %
Double Excitation Contribution : 4.3506 %
||T1||/||T2|| : 4.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.918793 |
| 5 2 | 2 1 | 34 | | 0.305933 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.072774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041716
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179138 4.874583
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179048 4.872134
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.017939969748014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3781 %
Double Excitation Contribution : 5.6219 %
||T1||/||T2|| : 4.0973
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 | | 0.963863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.117305 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.067245 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.052355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047421
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.599545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1278036216 3.4777134499
2 0.2943184395 8.0088121376
3 0.5229036669 14.2289325841
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -109.069183987199310
@@ 6 2 -108.902669169253826
@@ 6 3 -108.674083941891240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7456 %
Double Excitation Contribution (+/-): 0.2171 % / 1.0373 %
||T1||/||T2|| : 8.8723
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 | | 0.983099 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040146 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9721 %
Double Excitation Contribution (+/-): 0.1374 % / 0.8905 %
||T1||/||T2|| : 9.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.921860 |
| 5 2 | 2 1 | 34 | | 0.336043 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027632 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4071 %
Double Excitation Contribution (+/-): 10.8360 % / 69.7568 %
||T1||/||T2|| : 0.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.143727 |
| 5 2 | 2 1 | 34 | | 0.097257 |
| 6 1 | 1 1 | 1 | | -0.384754 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.564293 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.300565 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.548803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.088107
Printed all double excitations greater than 0.179547
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= 0.522904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130600 3.553817
2 0.297233 8.088122
3 0.527797 14.362093
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= 0.527797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130435 3.549329
2 0.297058 8.083368
3 0.527503 14.354081
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= 0.527503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130445 3.549592
2 0.297068 8.083639
3 0.527520 14.354555
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -108.669467386134698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.2152 % / 1.0456 %
||T1||/||T2|| : 8.8493
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 | | 0.982891 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.040605 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9768 %
Double Excitation Contribution (+/-): 0.1365 % / 0.8867 %
||T1||/||T2|| : 9.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.921042 |
| 5 2 | 2 1 | 34 | | 0.338047 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.027388 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.021346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5966 %
Double Excitation Contribution (+/-): 10.2640 % / 68.1394 %
||T1||/||T2|| : 0.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 5 | 1 1 | 69 | | -0.145180 |
| 5 2 | 2 1 | 34 | | 0.103332 |
| 6 1 | 1 1 | 1 | | -0.410059 |
+-----------------------------------------------------------------------------+
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.550781 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.292521 |
| 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.549190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.092944
Printed all double excitations greater than 0.177091
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= 0.297068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136906 3.725403
2 0.303999 8.272241
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= 0.303999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136744 3.721005
2 0.303824 8.267477
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= 0.303824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136748 3.721111
2 0.303828 8.267592
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -108.893159191060377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7286 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0612 %
||T1||/||T2|| : 8.8123
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 | | 0.982399 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 |
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041475 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.1344 % / 0.8770 %
||T1||/||T2|| : 9.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 1 1 | 33 | | 0.919025 |
| 5 2 | 2 1 | 34 | | 0.342849 |
+-----------------------------------------------------------------------------+
| 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.026776 |
| 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.020922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020114
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140241 3.816151
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140179 3.814469
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -109.056808461705515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2070 % / 1.0663 %
||T1||/||T2|| : 8.8054
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 | | 0.982139 |
+-----------------------------------------------------------------------------+
| 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 |
| 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.022655 |
| 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041799 |
| 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27712
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.592176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1664666071 4.5297868041
2 0.3331136469 9.0644834323
3 0.5254099406 14.2971317618
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.030521001660517
@@ 7 2 -108.863873961832567
@@ 7 3 -108.671577668149581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6042 %
Double Excitation Contribution : 5.3958 %
||T1||/||T2|| : 4.1873
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 | | 0.965638 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064396 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049924 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.063200 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.111275 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194529
Printed all double excitations greater than 0.046458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6099 %
Double Excitation Contribution : 4.3901 %
||T1||/||T2|| : 4.6667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.920918 |
| 5 3 | 2 1 | 42 | | 0.300100 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048590 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.075191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.1377 %
Double Excitation Contribution : 64.8623 %
||T1||/||T2|| : 0.7360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.559403 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.238556 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596639 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.393499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.118554
Printed all double excitations greater than 0.161074
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= 0.525410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169149 4.602791
2 0.336079 9.145183
3 0.529115 14.397949
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= 0.529115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169011 4.599019
2 0.335925 9.140994
3 0.528920 14.392634
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= 0.528920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169018 4.599210
2 0.335933 9.141208
3 0.528931 14.392952
Converged root to diff. -0.000012 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.668056355686943
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5477 %
Double Excitation Contribution : 5.4523 %
||T1||/||T2|| : 4.1642
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 | | 0.965229 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064341 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049865 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.064215 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.112726 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.194471
Printed all double excitations greater than 0.046700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6214 %
Double Excitation Contribution : 4.3786 %
||T1||/||T2|| : 4.6732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.920287 |
| 5 3 | 2 1 | 42 | | 0.301842 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.048324 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.074493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8906 %
Double Excitation Contribution : 64.1094 %
||T1||/||T2|| : 0.7482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 7 1 | 1 1 | 1 | | -0.564938 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.234668 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.592300 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.392925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.119818
Printed all double excitations greater than 0.160137
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= 0.335933
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175208 4.767661
2 0.342950 9.332145
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= 0.342950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175017 4.762452
2 0.342731 9.326174
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= 0.342731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175023 4.762609
2 0.342737 9.326355
Converged root to diff. -0.000007 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.854250371852658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4333 %
Double Excitation Contribution : 5.5667 %
||T1||/||T2|| : 4.1187
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 | | 0.964349 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.064105 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049683 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.066232 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.115730 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.051979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194354
Printed all double excitations greater than 0.047188
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6494 %
Double Excitation Contribution : 4.3506 %
||T1||/||T2|| : 4.6889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.918793 |
| 5 3 | 2 1 | 42 | | 0.305933 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.047647 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.072774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.195601
Printed all double excitations greater than 0.041716
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179138 4.874583
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.179138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.179048 4.872134
Converged root to diff. 0.000090 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.017939969748014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3781 %
Double Excitation Contribution : 5.6219 %
||T1||/||T2|| : 4.0973
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 | | 0.963863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063836 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.049510 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.067245 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.117305 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.052355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.194297
Printed all double excitations greater than 0.047421
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 55341
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.599545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1278036216 3.4777134499
2 0.2943184395 8.0088121376
3 0.5229036669 14.2289325841
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -109.069183987199310
@@ 7 2 -108.902669169253841
@@ 7 3 -108.674083941891240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7456 %
Double Excitation Contribution (+/-): 0.2171 % / 1.0373 %
||T1||/||T2|| : 8.8723
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 | | 0.983099 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023382 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023311 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040146 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198742
Printed all double excitations greater than 0.022400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9721 %
Double Excitation Contribution (+/-): 0.1374 % / 0.8905 %
||T1||/||T2|| : 9.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.921860 |
| 5 3 | 2 1 | 42 | | 0.336043 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023509 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027632 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4071 %
Double Excitation Contribution (+/-): 10.8360 % / 69.7568 %
||T1||/||T2|| : 0.4907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.143727 |
| 5 3 | 2 1 | 42 | | 0.097257 |
| 7 1 | 1 1 | 1 | | -0.384754 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.300565 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.564293 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.548803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.088107
Printed all double excitations greater than 0.179547
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= 0.522904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130600 3.553817
2 0.297233 8.088122
3 0.527797 14.362093
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= 0.527797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130435 3.549329
2 0.297058 8.083368
3 0.527503 14.354081
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= 0.527503
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.130445 3.549592
2 0.297068 8.083639
3 0.527520 14.354555
Converged root to diff. -0.000017 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -108.669467386134698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7391 %
Double Excitation Contribution (+/-): 0.2152 % / 1.0456 %
||T1||/||T2|| : 8.8493
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 | | 0.982891 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.023162 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.040605 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9768 %
Double Excitation Contribution (+/-): 0.1365 % / 0.8867 %
||T1||/||T2|| : 9.8350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.921042 |
| 5 3 | 2 1 | 42 | | 0.338047 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.023332 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.027388 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.021346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198974
Printed all double excitations greater than 0.020231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.5966 %
Double Excitation Contribution (+/-): 10.2640 % / 68.1394 %
||T1||/||T2|| : 0.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 5 | 1 1 | 69 | | -0.145180 |
| 5 3 | 2 1 | 42 | | 0.103332 |
| 7 1 | 1 1 | 1 | | -0.410059 |
+-----------------------------------------------------------------------------+
| 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.292521 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.550781 |
| 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.549190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.092944
Printed all double excitations greater than 0.177091
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= 0.297068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136906 3.725403
2 0.303999 8.272241
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= 0.303999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136744 3.721005
2 0.303824 8.267477
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= 0.303824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136748 3.721111
2 0.303828 8.267592
Converged root to diff. -0.000004 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -108.893159191060377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7286 %
Double Excitation Contribution (+/-): 0.2102 % / 1.0612 %
||T1||/||T2|| : 8.8123
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 | | 0.982399 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | 0.022597 |
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023324 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041475 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198725
Printed all double excitations greater than 0.022551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9886 %
Double Excitation Contribution (+/-): 0.1344 % / 0.8770 %
||T1||/||T2|| : 9.8931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 1 1 | 41 | | 0.919025 |
| 5 3 | 2 1 | 42 | | 0.342849 |
+-----------------------------------------------------------------------------+
| 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.022868 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.026776 |
| 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.020922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198986
Printed all double excitations greater than 0.020114
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140241 3.816151
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140179 3.814469
Converged root to diff. 0.000062 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -109.056808461705529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2070 % / 1.0663 %
||T1||/||T2|| : 8.8054
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 | | 0.982139 |
+-----------------------------------------------------------------------------+
| 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.023303 |
| 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041799 |
| 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.022655 |
| 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 25984
Converging for 3 roots.
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.696987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1132709031 3.0822580650
2 0.1355766150 3.6892273601
3 0.6526054128 17.7582966259
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.083716705630863
@@ 8 2 -109.061410993785415
@@ 8 3 -108.544382195940059
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6062 %
Double Excitation Contribution : 2.3938 %
||T1||/||T2|| : 6.3856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694856 |
| 7 2 | 1 1 | 17 | | -0.694856 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006544 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006544 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008472 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008472 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009250 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007502 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007425 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009250 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007502 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007425 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011193 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007075 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006291 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.018268 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008236 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.008752 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010976 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009458 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007046 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.014319 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014056 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009714 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010976 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012209 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010689 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007083 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.018268 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008236 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008752 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010976 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012209 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009458 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007046 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010689 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007083 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011193 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007075 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006291 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.014319 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014056 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.009714 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010976 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013095 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007267 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021827 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007677 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006310 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013048 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021827 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013048 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006195 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007659 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007677 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007972 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007972 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022452 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022452 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013176 |
| 6 1 1 3 | 9 24 2 1 | 25 62 | 11298 | -0.006193 |
| 8 1 3 3 | 5 4 1 1 | 65 42 | 9678 | 0.006193 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013176 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007373 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006895 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013095 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007267 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007677 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007677 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006310 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021827 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013048 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021827 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013048 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006195 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007659 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022452 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007972 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007972 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022452 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013176 |
| 5 1 3 2 | 9 20 1 1 | 49 50 | 17049 | 0.006193 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013176 |
| 3 1 5 2 | 13 4 1 1 | 81 34 | 15753 | 0.006193 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007373 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006895 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011193 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007075 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010976 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008696 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014633 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008733 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006828 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006397 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010976 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014746 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009431 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012209 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007144 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007392 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008239 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006291 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010000 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013402 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006340 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011193 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007075 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010976 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010000 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008733 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013402 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008696 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010976 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014746 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009431 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012209 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007144 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007392 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006291 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014633 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006397 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006340 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008239 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.006189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.6892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2277 %
Double Excitation Contribution : 3.7723 %
||T1||/||T2|| : 5.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690818 |
| 7 2 | 1 1 | 17 | | 0.690818 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043224 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070283 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043224 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196191
Printed all double excitations greater than 0.038845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.9360 %
Double Excitation Contribution : 23.0640 %
||T1||/||T2|| : 1.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.614092 |
| 7 2 | 2 1 | 18 | | 0.614092 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140890 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122792 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140890 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122792 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.185868 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108567 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108567 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.185868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.175426
Printed all double excitations greater than 0.096050
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= 0.652605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117426 3.195331
2 0.139448 3.794586
3 0.654508 17.810069
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= 0.654508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117260 3.190801
2 0.139292 3.790342
3 0.654428 17.807889
Converged root to diff. 0.000080 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.542559700249512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5752 %
Double Excitation Contribution : 2.4248 %
||T1||/||T2|| : 6.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.694639 |
| 7 2 | 1 1 | 17 | | -0.694639 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006573 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006573 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008580 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008580 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009327 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.007559 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007494 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009327 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.007559 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007494 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011204 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007079 |
| 5 3 1 2 | 16 11 2 1 | 44 27 | 3034 | 0.006299 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.019267 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.008908 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.009253 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010947 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009541 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007082 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.015119 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.014658 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.010160 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010947 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012220 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007704 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010812 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007125 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.019267 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.008908 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.009253 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010947 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012220 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007704 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009541 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007082 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010812 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007125 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011204 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007079 |
| 1 2 5 3 | 15 3 1 1 | 103 34 | 3898 | -0.006299 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.015119 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.014658 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.010160 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010947 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013116 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007274 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021844 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007695 |
| 6 3 1 1 | 14 4 2 2 | 30 19 | 7734 | -0.006321 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013059 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021844 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013059 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | 7508 | 0.006301 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007616 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007695 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008040 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008040 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022466 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022466 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013186 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013186 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007386 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006906 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013116 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007274 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007695 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007695 |
| 7 2 1 1 | 14 4 2 2 | 30 19 | 14457 | 0.006321 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021844 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013059 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021844 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013059 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007616 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | 14231 | -0.006301 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022466 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008040 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008040 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022466 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013186 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013186 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007386 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006906 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011204 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007079 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010947 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008692 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014709 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008735 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006851 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | 21856 | -0.006393 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010947 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.014327 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.009215 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012220 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007123 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007388 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008252 |
| 6 1 3 1 | 2 6 1 2 | 34 33 | 21482 | 0.006299 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007704 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010623 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013438 |
| 4 1 5 1 | 7 12 1 2 | 55 39 | 21839 | 0.006354 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011204 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007079 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010947 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010623 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008735 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013438 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008692 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010947 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.014327 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.009215 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012220 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007123 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007388 |
| 6 2 3 2 | 2 11 1 1 | 34 65 | 23274 | 0.006299 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007704 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014709 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | 23633 | 0.006393 |
| 8 3 1 3 | 6 3 2 1 | 14 72 | 23646 | -0.006354 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008252 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197560
Printed all double excitations greater than 0.006229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1889 %
Double Excitation Contribution : 3.8111 %
||T1||/||T2|| : 5.0239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.690580 |
| 7 2 | 1 1 | 17 | | 0.690580 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.043194 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.070127 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.043194 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.070127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196152
Printed all double excitations greater than 0.039044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.1568 %
Double Excitation Contribution : 22.8432 %
||T1||/||T2|| : 1.8378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 2 1 | 34 | | 0.614869 |
| 7 2 | 2 1 | 18 | | 0.614869 |
+-----------------------------------------------------------------------------+
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.140896 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.122373 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.140896 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.122373 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.184945 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107528 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107528 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.184945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.175678
Printed all double excitations greater than 0.095589
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= 0.139292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146378 3.983149
2 0.167013 4.544665
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= 0.167013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145348 3.955134
2 0.166016 4.517527
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= 0.166016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145385 3.956114
2 0.166051 4.518477
Converged root to diff. -0.000035 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.030936613216170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3072 %
Double Excitation Contribution : 2.6928 %
||T1||/||T2|| : 6.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.692862 |
| 7 2 | 1 1 | 17 | | -0.692862 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006845 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006845 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006642 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009370 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006642 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009370 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009933 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008025 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007999 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009933 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008025 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007999 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011243 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025981 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013292 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012608 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010770 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010060 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007312 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020379 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018564 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013109 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010770 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012251 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011651 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007414 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025981 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013292 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012608 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010770 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012251 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010060 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007312 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011651 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007414 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011243 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020379 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018564 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013109 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010770 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013234 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007326 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021898 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007782 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013117 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021898 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013117 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007290 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007782 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008442 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008442 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022503 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022503 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013235 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013235 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007437 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013234 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007326 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007782 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007782 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021898 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013117 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021898 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013117 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007290 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022503 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008442 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008442 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022503 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013235 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013235 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007437 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011243 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010770 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.009941 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009429 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008626 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015125 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008728 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010770 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011286 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007595 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012251 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006940 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007340 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008327 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014701 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013534 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011243 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010770 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014701 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008728 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013534 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008626 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010770 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011286 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007595 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012251 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006940 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007340 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.009941 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009429 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015125 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008327 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197289
Printed all double excitations greater than 0.006564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8830 %
Double Excitation Contribution : 4.1170 %
||T1||/||T2|| : 4.8259
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.688688 |
| 7 2 | 1 1 | 17 | | 0.688688 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.042498 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068444 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.042498 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.195840
Printed all double excitations greater than 0.040581
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.145385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146155 3.977088
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146155
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146126 3.976298
Converged root to diff. 0.000029 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.050861344660888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2989 %
Double Excitation Contribution : 2.7011 %
||T1||/||T2|| : 6.0019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.692808 |
| 7 2 | 1 1 | 17 | | -0.692808 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006853 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006853 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.006676 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009392 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.006676 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009392 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | 0.009951 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | 0.008038 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008013 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | -0.009951 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | -0.008038 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008013 |
| 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011242 |
| 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.007097 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026148 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013405 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012695 |
| 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010766 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010071 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007317 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020512 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.018663 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013186 |
| 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010766 |
| 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012250 |
| 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007702 |
| 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011670 |
| 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007422 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026148 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013405 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012695 |
| 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010766 |
| 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012250 |
| 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007702 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010071 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007317 |
| 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011670 |
| 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007422 |
| 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011242 |
| 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.007097 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020512 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.018663 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013186 |
| 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010766 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.013236 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007328 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021897 |
| 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.007784 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.013118 |
| 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021897 |
| 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.013118 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007281 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.007784 |
| 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008451 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008451 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022502 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022502 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013236 |
| 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013236 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007440 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006973 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.013236 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007328 |
| 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.007784 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.007784 |
| 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021897 |
| 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.013118 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021897 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.013118 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007281 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022502 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008451 |
| 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008451 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022502 |
| 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013236 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013236 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007440 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006973 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011242 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.007097 |
| 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010766 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010130 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009550 |
| 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008623 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015132 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008727 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | 0.006943 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010766 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.011202 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.007548 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012250 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006934 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007337 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.008329 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.007702 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.014808 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013533 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011242 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.007097 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010766 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.014808 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008727 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013533 |
| 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008623 |
| 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010766 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.011202 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.007548 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012250 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006934 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007337 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.007702 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010130 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009550 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015132 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.008329 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | -0.006943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.197280
Printed all double excitations greater than 0.006574
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 51912
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.698575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0839810364 2.2852402465
2 0.1133280116 3.0838120646
3 0.6089724853 16.5709842713
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -109.113006572414136
@@ 8 2 -109.083659597196487
@@ 8 3 -108.588015123446354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.2852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3351 %
Double Excitation Contribution (+/-): 0.1136 % / 0.5514 %
||T1||/||T2|| : 12.2224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.698729 |
| 7 2 | 1 1 | 17 | | 0.698729 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003713 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003713 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004250 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005090 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004250 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005090 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005801 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004391 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004428 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005801 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004391 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004428 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003671 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.003694 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005590 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003803 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011590 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006211 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005859 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.003671 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.003694 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005590 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003803 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006376 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011590 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004239 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006211 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003883 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005859 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006688 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003674 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011434 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004165 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003489 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003499 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006710 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005512 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004101 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003735 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003411 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003679 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003745 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.006038 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014572 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005223 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004114 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004339 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004733 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005325 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003464 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011395 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006604 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003813 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003327 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006688 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003674 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003499 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003745 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005512 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004101 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011434 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006710 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003411 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003679 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003735 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004165 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003489 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011395 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005223 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004339 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004114 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003464 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004733 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005325 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006604 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.006038 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014572 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003813 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003327 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005613 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005745 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003674 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007214 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003559 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003286 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005749 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005519 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004331 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003632 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003797 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004260 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003876 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006355 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003981 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005613 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005745 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003674 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003883 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005749 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006355 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003981 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005519 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004331 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003632 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003797 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003876 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006376 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004239 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007214 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003286 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004260 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199334
Printed all double excitations greater than 0.003262
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8588 %
Double Excitation Contribution (+/-): 0.1310 % / 1.0102 %
||T1||/||T2|| : 9.3074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.698692 |
| 7 2 | 1 1 | 17 | | 0.698692 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023248 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035952 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023248 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8970 %
Double Excitation Contribution (+/-): 0.8073 % / 96.2957 %
||T1||/||T2|| : 0.1727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.039482 |
| 6 3 | 2 1 | 34 | | -0.060277 |
| 7 2 | 2 1 | 18 | | -0.060277 |
| 8 1 | 1 2 | 9 | | -0.129587 |
| 8 1 | 2 2 | 10 | | 0.043953 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672394 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.034041
Printed all double excitations greater than 0.197082
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= 0.608972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089262 2.428938
2 0.118840 3.233808
3 0.614154 16.711977
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= 0.614154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.088992 2.421587
2 0.118555 3.226038
3 0.613868 16.704189
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= 0.613868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.089006 2.421989
2 0.118570 3.226457
3 0.613883 16.704607
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -108.583104580941935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3315 %
Double Excitation Contribution (+/-): 0.1117 % / 0.5568 %
||T1||/||T2|| : 12.1900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.698529 |
| 7 2 | 1 1 | 17 | | 0.698529 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003747 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003747 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004365 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005164 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004365 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005164 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005862 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004435 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004473 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005862 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004435 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004473 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004129 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004028 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005622 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003815 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.011978 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006503 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006075 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004129 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004028 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005622 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003815 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006125 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.011978 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006503 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003793 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006075 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006700 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003679 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011425 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004180 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003488 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003514 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006714 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005517 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004106 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003740 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003414 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003647 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003744 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.005691 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014575 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003752 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005283 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004149 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004361 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004521 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005321 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003466 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011383 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006605 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003820 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003335 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006700 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003679 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003514 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003744 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005517 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004106 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011425 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006714 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003414 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003647 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003740 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004180 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003488 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011383 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005283 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004361 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004149 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003466 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004521 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005321 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006605 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.005691 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014575 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003752 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003820 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003335 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005614 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005747 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003676 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007210 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004291 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003560 |
| 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | -0.003279 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005738 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.005230 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004183 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003612 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003787 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004267 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003877 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005857 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003983 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005614 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005747 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003676 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003793 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005738 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005857 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004291 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003983 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005230 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004183 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003612 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003787 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003877 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006125 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007210 |
| 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003279 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004267 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199330
Printed all double excitations greater than 0.003270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8577 %
Double Excitation Contribution (+/-): 0.1292 % / 1.0131 %
||T1||/||T2|| : 9.3030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.698513 |
| 7 2 | 1 1 | 17 | | 0.698513 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023003 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.035708 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023003 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.035708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198854
Printed all double excitations greater than 0.021375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0295 %
Double Excitation Contribution (+/-): 0.8023 % / 96.1681 %
||T1||/||T2|| : 0.1768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 5 | 1 1 | 49 | | 0.040511 |
| 6 3 | 2 1 | 34 | | -0.063299 |
| 7 2 | 2 1 | 18 | | -0.063299 |
| 8 1 | 1 2 | 9 | | -0.131321 |
| 8 1 | 2 2 | 10 | | 0.044161 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.671602 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.671602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.034811
Printed all double excitations greater than 0.196947
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= 0.118570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106530 2.898836
2 0.137416 3.739271
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= 0.137416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106084 2.886681
2 0.136918 3.725732
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= 0.136918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106095 2.886999
2 0.136931 3.726075
Converged root to diff. -0.000013 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -109.060056875122925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3191 %
Double Excitation Contribution (+/-): 0.1054 % / 0.5754 %
||T1||/||T2|| : 12.0777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.697786 |
| 7 2 | 1 1 | 17 | | 0.697786 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003888 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003306 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003888 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003306 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004759 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005410 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004759 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005410 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006079 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004594 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004631 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006079 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004594 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004631 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005572 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005073 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003777 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005691 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013131 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007389 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006740 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005572 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005073 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003777 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005691 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005255 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013131 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003823 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007389 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003440 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006740 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003695 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011346 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004204 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003448 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003557 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006716 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004121 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003410 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003525 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004476 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014480 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003749 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005477 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004241 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004439 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003545 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003751 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005289 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011296 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003836 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003351 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003695 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003557 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004121 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011346 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006716 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003410 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003525 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004204 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003448 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011296 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005477 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004439 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004241 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003751 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003545 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005289 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004476 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014480 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003749 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003836 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003351 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005595 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005731 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004289 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003754 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007128 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004208 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003528 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004219 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003642 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006275 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003526 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003731 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004230 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004073 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003947 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005595 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005731 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003440 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004230 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004073 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004208 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003947 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004219 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003642 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006275 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003526 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003731 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005255 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004289 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003823 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003754 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007128 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.003301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.1231 % / 1.0173 %
||T1||/||T2|| : 9.3107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | -0.697870 |
| 7 2 | 1 1 | 17 | | 0.697870 |
+-----------------------------------------------------------------------------+
| 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.021924 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034566 |
| 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.021924 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106823 2.906806
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.106823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.106807 2.906359
Converged root to diff. 0.000016 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -109.090180874888077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3186 %
Double Excitation Contribution (+/-): 0.1052 % / 0.5762 %
||T1||/||T2|| : 12.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 6 3 | 1 1 | 33 | | 0.697756 |
| 7 2 | 1 1 | 17 | | 0.697756 |
+-----------------------------------------------------------------------------+
| 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003895 |
| 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003311 |
| 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003895 |
| 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003311 |
| 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004775 |
| 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005424 |
| 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004775 |
| 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005424 |
| 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006088 |
| 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.004604 |
| 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004638 |
| 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006088 |
| 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.004604 |
| 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004638 |
| 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005624 |
| 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005119 |
| 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003808 |
| 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005690 |
| 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003840 |
| 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 |
| 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007427 |
| 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006766 |
| 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005624 |
| 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005119 |
| 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003808 |
| 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005690 |
| 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003840 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005225 |
| 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003815 |
| 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007427 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003422 |
| 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006766 |
| 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006728 |
| 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003696 |
| 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011342 |
| 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004202 |
| 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003444 |
| 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003559 |
| 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006715 |
| 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005521 |
| 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004122 |
| 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003747 |
| 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003409 |
| 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003522 |
| 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003718 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004429 |
| 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014469 |
| 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003746 |
| 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005487 |
| 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004240 |
| 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.004445 |
| 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003546 |
| 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003724 |
| 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005288 |
| 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003467 |
| 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011292 |
| 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006596 |
| 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003837 |
| 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003350 |
| 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006728 |
| 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003696 |
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003559 |
| 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003718 |
| 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005521 |
| 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004122 |
| 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011342 |
| 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006715 |
| 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003409 |
| 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003522 |
| 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003747 |
| 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004202 |
| 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003444 |
| 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011292 |
| 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005487 |
| 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.004445 |
| 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004240 |
| 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003467 |
| 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003724 |
| 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003546 |
| 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005288 |
| 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006596 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004429 |
| 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014469 |
| 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003746 |
| 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003837 |
| 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003350 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005593 |
| 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005729 |
| 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003678 |
| 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004348 |
| 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003795 |
| 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007118 |
| 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004203 |
| 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | 0.003523 |
| 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005709 |
| 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004183 |
| 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003621 |
| 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006273 |
| 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003521 |
| 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003728 |
| 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | 0.004279 |
| 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | 0.003870 |
| 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004168 |
| 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004115 |
| 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003942 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005593 |
| 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005729 |
| 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003678 |
| 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003422 |
| 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005709 |
| 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004168 |
| 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004115 |
| 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004203 |
| 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003942 |
| 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004183 |
| 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003621 |
| 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006273 |
| 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003521 |
| 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003728 |
| 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | -0.003870 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005225 |
| 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004348 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003815 |
| 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003795 |
| 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007118 |
| 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | 0.004279 |
| 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | 0.003523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.003302
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.6393106390
Total MP2 energy: -109.2482346430
Total CC2 energy: -109.2942887799
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.5402235 | 14.70023 | 118565.347 | 91.99 |
| ^1Ag | 2 | 0.6176818 | 16.80798 | 135565.478 | 84.47 |
| ^1Ag | 3 | 0.6343488 | 17.26151 | 139223.467 | 88.50 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.5195430 | 14.13749 | 114026.516 | 96.99 |
| ^3Ag | 2 | 0.5744678 | 15.63206 | 126081.108 | 95.76 |
| ^3Ag | 3 | 0.6271000 | 17.06426 | 137632.531 | 96.40 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 |
| ^1B3u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 |
| ^1B3u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 |
| ^3B3u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 |
| ^3B3u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.4509536 | 12.27107 | 98972.865 | 79.07 |
| ^1B2u | 2 | 0.5720107 | 15.56520 | 125541.829 | 95.27 |
| ^1B2u | 3 | 0.6277612 | 17.08225 | 137777.654 | 92.12 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3921097 | 10.66985 | 86058.127 | 95.35 |
| ^3B2u | 2 | 0.5548673 | 15.09871 | 121779.303 | 98.53 |
| ^3B2u | 3 | 0.6176604 | 16.80740 | 135560.793 | 96.52 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.6343487 | 17.26151 | 139223.451 | 83.34 |
| ^1B1g | 2 | 0.6417187 | 17.46205 | 140840.978 | 84.72 |
| ^1B1g | 3 | 0.8808207 | 23.96835 | 193317.795 | 18.45 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.6345048 | 17.26575 | 139257.700 | 95.92 |
| ^3B1g | 2 | 0.6411893 | 17.44765 | 140724.790 | 95.12 |
| ^3B1g | 3 | 0.8809339 | 23.97143 | 193342.632 | 45.00 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.2721283 | 7.40499 | 59725.268 | 96.79 |
| ^1B1u | 2 | 0.3523180 | 9.58706 | 77324.853 | 95.83 |
| ^1B1u | 3 | 0.5007499 | 13.62610 | 109901.896 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1551201 | 4.22103 | 34044.923 | 99.28 |
| ^3B1u | 2 | 0.2012692 | 5.47681 | 44173.484 | 99.24 |
| ^3B1u | 3 | 0.3673583 | 9.99633 | 80625.823 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 |
| ^1B2g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 |
| ^1B2g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 |
| ^3B2g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 |
| ^3B2g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.2361761 | 6.42668 | 51834.659 | 93.62 |
| ^1B3g | 2 | 0.4438601 | 12.07805 | 97416.030 | 97.09 |
| ^1B3g | 3 | 0.6471830 | 17.61075 | 142040.258 | 92.97 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.2020708 | 5.49863 | 44349.420 | 98.23 |
| ^3B3g | 2 | 0.4006220 | 10.90148 | 87926.370 | 99.19 |
| ^3B3g | 3 | 0.6403831 | 17.42571 | 140547.853 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2427067 | 6.60438 | 53267.954 | 97.32 |
| ^1Au | 2 | 0.2721285 | 7.40499 | 59725.293 | 96.79 |
| ^1Au | 3 | 0.7505366 | 20.42314 | 164723.736 | 93.09 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2012679 | 5.47678 | 44173.193 | 99.24 |
| ^3Au | 2 | 0.2399055 | 6.52816 | 52653.179 | 99.01 |
| ^3Au | 3 | 0.7475753 | 20.34256 | 164073.810 | 98.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.7540653069
2 ^1Ag -108.6766070081
3 ^1Ag -108.6599399854
1 ^3Ag -108.7747457423
2 ^3Ag -108.7198209780
3 ^3Ag -108.6671888215
1 ^1B3u -108.8433352215
2 ^1B3u -108.7222781129
3 ^1B3u -108.6665275917
1 ^3B3u -108.9021790970
2 ^3B3u -108.7394214444
3 ^3B3u -108.6766283541
1 ^1B2u -108.8433352215
2 ^1B2u -108.7222781129
3 ^1B2u -108.6665275917
1 ^3B2u -108.9021790970
2 ^3B2u -108.7394214444
3 ^3B2u -108.6766283541
1 ^1B1g -108.6599400567
2 ^1B1g -108.6525700594
3 ^1B1g -108.4134680891
1 ^3B1g -108.6597840063
2 ^3B1g -108.6530994541
3 ^3B1g -108.4133549234
1 ^1B1u -109.0221604342
2 ^1B1u -108.9419708242
3 ^1B1u -108.7935388929
1 ^3B1u -109.1391686942
2 ^3B1u -109.0930195747
3 ^3B1u -108.9269304949
1 ^1B2g -109.0581126943
2 ^1B2g -108.8504286833
3 ^1B2g -108.6471057403
1 ^3B2g -109.0922179522
2 ^3B2g -108.8936667569
3 ^3B2g -108.6539056345
1 ^1B3g -109.0581126943
2 ^1B3g -108.8504286833
3 ^1B3g -108.6471057403
1 ^3B3g -109.0922179522
2 ^3B3g -108.8936667569
3 ^3B3g -108.6539056345
1 ^1Au -109.0515821216
2 ^1Au -109.0221603212
3 ^1Au -108.5437522093
1 ^3Au -109.0930209004
2 ^3Au -109.0543832411
3 ^3Au -108.5467134893
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.2942887799
Total CCSD energy: -109.1415759115
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2880913 | 7.83936 | 63228.730 | 1.27 |
| ^1Ag | 2 | 0.4199229 | 11.42668 | 92162.415 | 11.56 |
| ^1Ag | 3 | 0.4273266 | 11.62815 | 93787.351 | 0.05 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.4761939 | 12.95789 | 104512.475 | 14.30 |
| ^3Ag | 2 | 0.5163409 | 14.05035 | 113323.729 | 32.10 |
| ^3Ag | 3 | 0.5248728 | 14.28252 | 115196.272 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 |
| ^1B3u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 |
| ^1B3u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 |
| ^3B3u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 |
| ^3B3u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.3750296 | 10.20507 | 82309.483 | 28.57 |
| ^1B2u | 2 | 0.4771838 | 12.98483 | 104729.744 | 23.26 |
| ^1B2u | 3 | 0.5035155 | 13.70135 | 110508.887 | 47.12 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.3564582 | 9.69972 | 78233.529 | 5.16 |
| ^3B2u | 2 | 0.3692252 | 10.04713 | 81035.567 | 86.50 |
| ^3B2u | 3 | 0.4260332 | 11.59295 | 93503.476 | 48.45 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3491434 | 9.50067 | 76628.108 | 0.03 |
| ^1B1g | 2 | 0.4199227 | 11.42668 | 92162.374 | 6.64 |
| ^1B1g | 3 | 0.4273264 | 11.62814 | 93787.305 | 0.03 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2870487 | 7.81099 | 62999.898 | 0.30 |
| ^3B1g | 2 | 0.3467558 | 9.43571 | 76104.110 | 1.19 |
| ^3B1g | 3 | 0.4430633 | 12.05637 | 97241.155 | 15.81 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1890348 | 5.14390 | 41488.332 | 95.00 |
| ^1B1u | 2 | 0.3049998 | 8.29947 | 66939.720 | 95.32 |
| ^1B1u | 3 | 0.5398447 | 14.68992 | 118482.216 | 93.86 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0455365 | 1.23911 | 9994.115 | 99.41 |
| ^3B1u | 2 | 0.1128692 | 3.07133 | 24771.930 | 99.29 |
| ^3B1u | 3 | 0.3174745 | 8.63892 | 69677.600 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 |
| ^1B2g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 |
| ^1B2g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 |
| ^3B2g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 |
| ^3B2g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1909679 | 5.19650 | 41912.602 | 94.56 |
| ^1B3g | 2 | 0.3652061 | 9.93776 | 80153.478 | 95.91 |
| ^1B3g | 3 | 0.5921756 | 16.11392 | 129967.521 | 61.82 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1476925 | 4.01892 | 32414.746 | 98.79 |
| ^3B3g | 2 | 0.3185727 | 8.66880 | 69918.616 | 99.06 |
| ^3B3g | 3 | 0.5995455 | 16.31446 | 131585.018 | 93.67 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1662277 | 4.52328 | 36482.755 | 96.56 |
| ^1Au | 2 | 0.1890351 | 5.14391 | 41488.398 | 95.00 |
| ^1Au | 3 | 0.6969865 | 18.96597 | 152970.863 | 85.34 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1128688 | 3.07132 | 24771.839 | 99.29 |
| ^3Au | 2 | 0.1517843 | 4.13026 | 33312.807 | 98.86 |
| ^3Au | 3 | 0.6985750 | 19.00919 | 153319.488 | 96.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.8534846177
2 ^1Ag -108.7216530482
3 ^1Ag -108.7142492941
1 ^3Ag -108.6653820344
2 ^3Ag -108.6252350062
3 ^3Ag -108.6167030719
1 ^1B3u -108.7665463094
2 ^1B3u -108.6643920845
3 ^1B3u -108.6380603694
1 ^3B3u -108.7851177199
2 ^3B3u -108.7723506978
3 ^3B3u -108.7155427243
1 ^1B2u -108.7665463094
2 ^1B2u -108.6643920845
3 ^1B2u -108.6380603694
1 ^3B2u -108.7851177199
2 ^3B2u -108.7723506978
3 ^3B2u -108.7155427243
1 ^1B1g -108.7924325572
2 ^1B1g -108.7216532321
3 ^1B1g -108.7142495044
1 ^3B1g -108.8545272531
2 ^3B1g -108.7948200698
3 ^3B1g -108.6985126027
1 ^1B1u -108.9525411589
2 ^1B1u -108.8365761036
3 ^1B1u -108.6017312112
1 ^3B1u -109.0960393705
2 ^3B1u -109.0287066948
3 ^3B1u -108.8241014037
1 ^1B2g -108.9506080424
2 ^1B2g -108.7763697918
3 ^1B2g -108.5494003078
1 ^3B2g -108.9938834587
2 ^3B2g -108.8230032515
3 ^3B2g -108.5420304481
1 ^1B3g -108.9506080424
2 ^1B3g -108.7763697918
3 ^1B3g -108.5494003078
1 ^3B3g -108.9938834587
2 ^3B3g -108.8230032515
3 ^3B3g -108.5420304481
1 ^1Au -108.9753482451
2 ^1Au -108.9525408606
3 ^1Au -108.4445893715
1 ^3Au -109.0287071078
2 ^3Au -108.9897915940
3 ^3Au -108.4430009180
Total SCF energy: -108.6393106390
Total RSTAR energy: -109.1415759115
Total CC3 energy: -109.1969876088
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2198179 | 5.98155 | 48244.447 | 0.91 |
| ^1Ag | 2 | 0.3444819 | 9.37383 | 75605.029 | 1.02 |
| ^1Ag | 3 | 0.3543554 | 9.64250 | 77772.022 | 3.98 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.3863858 | 10.51409 | 84801.871 | 3.29 |
| ^3Ag | 2 | 0.4251475 | 11.56885 | 93309.079 | 9.11 |
| ^3Ag | 3 | 0.5006067 | 13.62220 | 109870.470 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 |
| ^1B3u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 |
| ^1B3u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 |
| ^3B3u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 |
| ^3B3u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.2954251 | 8.03893 | 64838.317 | 10.49 |
| ^1B2u | 2 | 0.3906596 | 10.63039 | 85739.877 | 2.33 |
| ^1B2u | 3 | 0.4610144 | 12.54484 | 101180.971 | 47.00 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.2679101 | 7.29020 | 58799.465 | 2.84 |
| ^3B2u | 2 | 0.3031625 | 8.24947 | 66536.475 | 26.97 |
| ^3B2u | 3 | 0.3642237 | 9.91103 | 79937.866 | 13.87 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2875894 | 7.82571 | 63118.579 | 0.03 |
| ^1B1g | 2 | 0.3444816 | 9.37382 | 75604.982 | 0.54 |
| ^1B1g | 3 | 0.3543520 | 9.64241 | 77771.270 | 2.17 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2226296 | 6.05806 | 48861.556 | 0.27 |
| ^3B1g | 2 | 0.2736243 | 7.44570 | 60053.602 | 0.84 |
| ^3B1g | 3 | 0.3690663 | 10.04281 | 81000.692 | 4.61 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.1660522 | 4.51851 | 36444.254 | 95.88 |
| ^1B1u | 2 | 0.2312802 | 6.29345 | 50760.130 | 96.26 |
| ^1B1u | 3 | 0.4566666 | 12.42653 | 100226.733 | 92.51 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.0537395 | 1.46233 | 11794.453 | 99.34 |
| ^3B1u | 2 | 0.1068080 | 2.90639 | 23441.656 | 99.32 |
| ^3B1u | 3 | 0.3091565 | 8.41258 | 67852.001 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 |
| ^1B2g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 |
| ^1B2g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 |
| ^3B2g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 |
| ^3B2g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1790476 | 4.87213 | 39296.414 | 94.38 |
| ^1B3g | 2 | 0.3427372 | 9.32635 | 75222.128 | 95.65 |
| ^1B3g | 3 | 0.5289313 | 14.39295 | 116086.991 | 35.89 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1401791 | 3.81447 | 30765.766 | 98.73 |
| ^3B3g | 2 | 0.3038284 | 8.26759 | 66682.629 | 98.99 |
| ^3B3g | 3 | 0.5275202 | 14.35456 | 115777.305 | 21.60 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.1461263 | 3.97630 | 32071.008 | 97.30 |
| ^1Au | 2 | 0.1660510 | 4.51848 | 36443.981 | 95.88 |
| ^1Au | 3 | 0.6544279 | 17.80789 | 143630.323 | 77.16 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.1068067 | 2.90636 | 23441.368 | 99.32 |
| ^3Au | 2 | 0.1369307 | 3.72607 | 30052.822 | 98.86 |
| ^3Au | 3 | 0.6138830 | 16.70461 | 134731.750 | 3.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -108.9771697340
2 ^1Ag -108.8525057475
3 ^1Ag -108.8426321996
1 ^3Ag -108.8106018521
2 ^3Ag -108.7718401583
3 ^3Ag -108.6963809090
1 ^1B3u -108.9015624967
2 ^1B3u -108.8063279831
3 ^1B3u -108.7359731805
1 ^3B3u -108.9290775297
2 ^3B3u -108.8938251208
3 ^3B3u -108.8327638901
1 ^1B2u -108.9015624967
2 ^1B2u -108.8063279831
3 ^1B2u -108.7359731805
1 ^3B2u -108.9290775297
2 ^3B2u -108.8938251208
3 ^3B2u -108.8327638901
1 ^1B1g -108.9093981977
2 ^1B1g -108.8525059630
3 ^1B1g -108.8426356264
1 ^3B1g -108.9743579767
2 ^3B1g -108.9233632613
3 ^3B1g -108.8279212966
1 ^1B1u -109.0309353688
2 ^1B1u -108.9657074350
3 ^1B1u -108.7403210098
1 ^3B1u -109.1432481278
2 ^3B1u -109.0901795640
3 ^3B1u -108.8878311401
1 ^1B2g -109.0179399697
2 ^1B2g -108.8542503719
3 ^1B2g -108.6680563557
1 ^3B2g -109.0568084617
2 ^3B2g -108.8931591911
3 ^3B2g -108.6694673861
1 ^1B3g -109.0179399697
2 ^1B3g -108.8542503719
3 ^1B3g -108.6680563557
1 ^3B3g -109.0568084617
2 ^3B3g -108.8931591911
3 ^3B3g -108.6694673861
1 ^1Au -109.0508613447
2 ^1Au -109.0309366132
3 ^1Au -108.5425597002
1 ^3Au -109.0901808749
2 ^3Au -109.0600568751
3 ^3Au -108.5831045809
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 62767.912 15755.966
Date and time (Linux) : Fri Jan 24 00:29:03 2020
Host name : nazare023.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 17 hours 26 minutes 11 seconds
Total wall time used in DALTON: 4 hours 22 minutes 37 seconds
Date and time (Linux) : Fri Jan 24 00:29:03 2020
Host name : nazare023.cluster
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